From 269f1444163365999a16cc41026f9996ba10195d Mon Sep 17 00:00:00 2001 From: pospelov <pospelov@fz-juelich.de> Date: Mon, 8 Jul 2013 11:17:20 +0200 Subject: [PATCH] Moving BornAgain reference data in ReferenceData --- App/src/TestIsGISAXS10.cpp | 2 +- App/src/TestIsGISAXS11.cpp | 2 +- App/src/TestIsGISAXS12.cpp | 2 +- App/src/TestIsGISAXS14.cpp | 2 +- App/src/TestIsGISAXS15.cpp | 2 +- App/src/TestIsGISAXS2.cpp | 2 +- App/src/TestIsGISAXS3.cpp | 2 +- App/src/TestIsGISAXS4.cpp | 4 +- App/src/TestIsGISAXS5.cpp | 2 +- App/src/TestIsGISAXS6.cpp | 2 +- App/src/TestIsGISAXS7.cpp | 2 +- App/src/TestIsGISAXS8.cpp | 2 +- App/src/TestIsGISAXS9.cpp | 2 +- Doc/UserManual/UserManual.pdf | Bin 0 -> 43030 bytes Examples/README | 2 - .../TestCore/IsGISAXS01/IsGISAXS01.cpp | 2 +- .../TestCore/IsGISAXS02/IsGISAXS02.cpp | 2 +- .../TestCore/IsGISAXS03/IsGISAXS03.cpp | 2 +- .../TestCore/IsGISAXS04/IsGISAXS04.cpp | 2 +- .../TestCore/IsGISAXS06/IsGISAXS06.cpp | 2 +- .../TestCore/IsGISAXS07/IsGISAXS07.cpp | 2 +- .../TestCore/IsGISAXS08/IsGISAXS08.cpp | 2 +- .../TestCore/IsGISAXS09/IsGISAXS09.cpp | 2 +- .../TestCore/IsGISAXS10/IsGISAXS10.cpp | 2 +- .../TestCore/IsGISAXS11/IsGISAXS11.cpp | 2 +- .../TestCore/IsGISAXS15/IsGISAXS15.cpp | 2 +- .../TestCore/MesoCrystal1/MesoCrystal1.cpp | 2 +- Tests/FunctionalTests/TestCore/README | 23 +- .../FunctionalTests/TestPyCore/isgisaxs01.py | 2 +- .../FunctionalTests/TestPyCore/isgisaxs02.py | 2 +- .../FunctionalTests/TestPyCore/isgisaxs03.py | 6 +- .../FunctionalTests/TestPyCore/isgisaxs04.py | 4 +- .../FunctionalTests/TestPyCore/isgisaxs06.py | 8 +- .../FunctionalTests/TestPyCore/isgisaxs07.py | 2 +- .../FunctionalTests/TestPyCore/isgisaxs08.py | 4 +- .../FunctionalTests/TestPyCore/isgisaxs09.py | 4 +- .../FunctionalTests/TestPyCore/isgisaxs10.py | 2 +- .../FunctionalTests/TestPyCore/isgisaxs11.py | 2 +- .../FunctionalTests/TestPyCore/isgisaxs15.py | 2 +- .../TestPyCore/mesocrystal1.py | 2 +- .../BornAgain}/isgisaxs01_reference.ima.gz | Bin .../BornAgain}/isgisaxs02_reference.ima.gz | Bin .../BornAgain}/isgisaxs03_reference_BA.ima.gz | Bin .../isgisaxs03_reference_BA_size.ima.gz | Bin .../isgisaxs03_reference_DWBA.ima.gz | Bin .../isgisaxs04_reference_1DDL.ima.gz | Bin .../isgisaxs04_reference_2DDLh.ima.gz | Bin .../isgisaxs06_reference_centered.ima.gz | Bin .../isgisaxs06_reference_lattice.ima.gz | Bin .../isgisaxs06_reference_rotated.ima.gz | Bin .../isgisaxs06_reference_variants.ima.gz | Bin .../BornAgain}/isgisaxs07_reference.ima.gz | Bin .../isgisaxs08_reference_2DDL_lattice.ima.gz | Bin .../isgisaxs08_reference_2DDL_lattice2.ima.gz | Bin .../isgisaxs09_reference_pyramid_Z0.ima.gz | Bin .../isgisaxs09_reference_pyramid_Z45.ima.gz | Bin .../BornAgain}/isgisaxs10_reference.ima.gz | Bin .../BornAgain}/isgisaxs11_reference.ima.gz | Bin .../BornAgain}/isgisaxs15_reference.ima.gz | Bin .../BornAgain}/mesocrystal1_reference.txt.gz | Bin Tests/ReferenceData/IsGISAXS/README | 27 + .../ex-1/isgi_2-types-of-islands-ewald.ima.gz | Bin 0 -> 65205 bytes .../ex-1/isgi_2-types-of-islands-ewald.inp | 82 + .../IsGISAXS/ex-1/isgi_2-types-of-islands.inp | 82 + .../IsGISAXS/ex-10/isgi_para1dcyl.ima.gz | Bin 0 -> 71081 bytes .../IsGISAXS/ex-10/isgi_para1dcyl.inp | 74 + .../IsGISAXS/ex-11/core_shell_qxqy.inp | 74 + .../ex-11/isgi_core_shell_qxqy.ima.gz | Bin 0 -> 71282 bytes .../IsGISAXS/ex-12/isgi_fitconstraints.dat | 819 + .../IsGISAXS/ex-12/isgi_fitconstraints.fit | 129 + .../IsGISAXS/ex-12/isgi_fitconstraints.ima | 100 + .../IsGISAXS/ex-12/isgi_fitconstraints.inp | 82 + .../IsGISAXS/ex-12/isgi_fitconstraints.ki2 | 1319 + .../IsGISAXS/ex-12/isgi_fitconstraints.mat | 31 + .../IsGISAXS/ex-12/isgi_fitconstraints.out | 319 + .../ex-12/isgi_fitconstraints_optimal.ima.gz | Bin 0 -> 70513 bytes .../ex-12/isgi_fitconstraints_optimal.inp | 82 + Tests/ReferenceData/IsGISAXS/ex-13/README | 17 + .../ex-13/isgi_simulated_annealing.dat | 819 + .../ex-13/isgi_simulated_annealing.fit | 108 + .../ex-13/isgi_simulated_annealing.inp | 74 + .../ex-13/isgi_simulated_annealing.ki2 | 869 + .../ex-13/isgi_simulated_annealing.out | 298 + .../ReferenceData/IsGISAXS/ex-15/SSCA-25.out | 22583 ++++++++++++++++ Tests/ReferenceData/IsGISAXS/ex-15/SSCA.inp | 74 + .../IsGISAXS/ex-15/isgi_SSCA.ima | 150 + .../IsGISAXS/ex-2/isgi_bimodal.ima.gz | Bin 0 -> 70649 bytes .../IsGISAXS/ex-2/isgi_bimodal.inp | 82 + .../IsGISAXS/ex-3/isgi_cylinder_BA.ima.gz | Bin 0 -> 71489 bytes .../IsGISAXS/ex-3/isgi_cylinder_BA.inp | 74 + .../IsGISAXS/ex-3/isgi_cylinder_BA_qxqy.inp | 74 + .../ex-3/isgi_cylinder_BA_size.ima.gz | Bin 0 -> 70741 bytes .../IsGISAXS/ex-3/isgi_cylinder_BA_size.inp | 74 + .../IsGISAXS/ex-3/isgi_cylinder_DWBA.ima.gz | Bin 0 -> 70603 bytes .../IsGISAXS/ex-3/isgi_cylinder_DWBA.inp | 74 + Tests/ReferenceData/IsGISAXS/ex-4/1DDL.inp | 74 + Tests/ReferenceData/IsGISAXS/ex-4/2DDLh.inp | 74 + .../IsGISAXS/ex-4/isgi_1DDL.ima.gz | Bin 0 -> 70803 bytes .../IsGISAXS/ex-4/isgi_2DDLh.ima.gz | Bin 0 -> 71152 bytes Tests/ReferenceData/IsGISAXS/ex-5/README | 19 + .../IsGISAXS/ex-5/isgi_fitexample.dat | 819 + .../IsGISAXS/ex-5/isgi_fitexample.fit | 108 + .../IsGISAXS/ex-5/isgi_fitexample.ima.gz | Bin 0 -> 70806 bytes .../IsGISAXS/ex-5/isgi_fitexample.inp | 74 + .../IsGISAXS/ex-5/isgi_fitexample.out | 298 + .../IsGISAXS/ex-6/isgi_centered.ima.gz | Bin 0 -> 71565 bytes .../IsGISAXS/ex-6/isgi_lattice.ima.gz | Bin 0 -> 71397 bytes .../IsGISAXS/ex-6/isgi_rotated.ima.gz | Bin 0 -> 70892 bytes .../IsGISAXS/ex-6/isgi_variants.ima.gz | Bin 0 -> 70999 bytes Tests/ReferenceData/IsGISAXS/ex-6/lattice.inp | 74 + .../IsGISAXS/ex-6/lattice_centred.inp | 74 + .../IsGISAXS/ex-6/lattice_rotated.inp | 74 + .../IsGISAXS/ex-6/lattice_variants.inp | 74 + .../IsGISAXS/ex-7/isgi_morphology.ima.gz | Bin 0 -> 34049 bytes .../IsGISAXS/ex-7/morphology.inp | 74 + .../IsGISAXS/ex-7/morphology.mor | 17 + .../IsGISAXS/ex-8/isgi_2DDL_lattice.ima.gz | Bin 0 -> 71263 bytes .../IsGISAXS/ex-8/isgi_2DDL_lattice2.ima.gz | Bin 0 -> 71790 bytes .../IsGISAXS/ex-8/paracrystal.inp | 74 + .../IsGISAXS/ex-8/paracrystal_cut.inp | 74 + .../IsGISAXS/ex-9/isgi_pyramid_Z0.ima.gz | Bin 0 -> 68944 bytes .../IsGISAXS/ex-9/isgi_pyramid_Z0.inp | 74 + .../IsGISAXS/ex-9/isgi_pyramid_Z45.ima.gz | Bin 0 -> 69147 bytes .../IsGISAXS/ex-9/isgi_pyramid_Z45.inp | 74 + dev-tools/README | 8 + shared.pri | 2 +- 126 files changed, 30806 insertions(+), 60 deletions(-) create mode 100644 Doc/UserManual/UserManual.pdf rename Tests/{FunctionalTests/TestCore/IsGISAXS01 => ReferenceData/BornAgain}/isgisaxs01_reference.ima.gz (100%) rename Tests/{FunctionalTests/TestCore/IsGISAXS02 => ReferenceData/BornAgain}/isgisaxs02_reference.ima.gz (100%) rename Tests/{FunctionalTests/TestCore/IsGISAXS03 => ReferenceData/BornAgain}/isgisaxs03_reference_BA.ima.gz (100%) rename Tests/{FunctionalTests/TestCore/IsGISAXS03 => ReferenceData/BornAgain}/isgisaxs03_reference_BA_size.ima.gz (100%) rename Tests/{FunctionalTests/TestCore/IsGISAXS03 => ReferenceData/BornAgain}/isgisaxs03_reference_DWBA.ima.gz (100%) rename Tests/{FunctionalTests/TestCore/IsGISAXS04 => ReferenceData/BornAgain}/isgisaxs04_reference_1DDL.ima.gz (100%) rename Tests/{FunctionalTests/TestCore/IsGISAXS04 => ReferenceData/BornAgain}/isgisaxs04_reference_2DDLh.ima.gz (100%) rename Tests/{FunctionalTests/TestCore/IsGISAXS06 => ReferenceData/BornAgain}/isgisaxs06_reference_centered.ima.gz (100%) rename Tests/{FunctionalTests/TestCore/IsGISAXS06 => ReferenceData/BornAgain}/isgisaxs06_reference_lattice.ima.gz (100%) rename Tests/{FunctionalTests/TestCore/IsGISAXS06 => ReferenceData/BornAgain}/isgisaxs06_reference_rotated.ima.gz (100%) rename Tests/{FunctionalTests/TestCore/IsGISAXS06 => ReferenceData/BornAgain}/isgisaxs06_reference_variants.ima.gz (100%) rename Tests/{FunctionalTests/TestCore/IsGISAXS07 => ReferenceData/BornAgain}/isgisaxs07_reference.ima.gz (100%) rename Tests/{FunctionalTests/TestCore/IsGISAXS08 => ReferenceData/BornAgain}/isgisaxs08_reference_2DDL_lattice.ima.gz (100%) rename Tests/{FunctionalTests/TestCore/IsGISAXS08 => ReferenceData/BornAgain}/isgisaxs08_reference_2DDL_lattice2.ima.gz (100%) rename Tests/{FunctionalTests/TestCore/IsGISAXS09 => ReferenceData/BornAgain}/isgisaxs09_reference_pyramid_Z0.ima.gz (100%) rename Tests/{FunctionalTests/TestCore/IsGISAXS09 => ReferenceData/BornAgain}/isgisaxs09_reference_pyramid_Z45.ima.gz (100%) rename Tests/{FunctionalTests/TestCore/IsGISAXS10 => ReferenceData/BornAgain}/isgisaxs10_reference.ima.gz (100%) rename Tests/{FunctionalTests/TestCore/IsGISAXS11 => ReferenceData/BornAgain}/isgisaxs11_reference.ima.gz (100%) rename Tests/{FunctionalTests/TestCore/IsGISAXS15 => ReferenceData/BornAgain}/isgisaxs15_reference.ima.gz (100%) rename Tests/{FunctionalTests/TestCore/MesoCrystal1 => ReferenceData/BornAgain}/mesocrystal1_reference.txt.gz (100%) create mode 100644 Tests/ReferenceData/IsGISAXS/README create mode 100644 Tests/ReferenceData/IsGISAXS/ex-1/isgi_2-types-of-islands-ewald.ima.gz create mode 100644 Tests/ReferenceData/IsGISAXS/ex-1/isgi_2-types-of-islands-ewald.inp create mode 100755 Tests/ReferenceData/IsGISAXS/ex-1/isgi_2-types-of-islands.inp create mode 100644 Tests/ReferenceData/IsGISAXS/ex-10/isgi_para1dcyl.ima.gz create mode 100644 Tests/ReferenceData/IsGISAXS/ex-10/isgi_para1dcyl.inp create mode 100644 Tests/ReferenceData/IsGISAXS/ex-11/core_shell_qxqy.inp create mode 100644 Tests/ReferenceData/IsGISAXS/ex-11/isgi_core_shell_qxqy.ima.gz create mode 100644 Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.dat create mode 100644 Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.fit create mode 100644 Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.ima create mode 100755 Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.inp create mode 100644 Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.ki2 create mode 100644 Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.mat create mode 100644 Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.out create mode 100644 Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints_optimal.ima.gz create mode 100755 Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints_optimal.inp create mode 100644 Tests/ReferenceData/IsGISAXS/ex-13/README create mode 100644 Tests/ReferenceData/IsGISAXS/ex-13/isgi_simulated_annealing.dat create mode 100644 Tests/ReferenceData/IsGISAXS/ex-13/isgi_simulated_annealing.fit create mode 100644 Tests/ReferenceData/IsGISAXS/ex-13/isgi_simulated_annealing.inp create mode 100644 Tests/ReferenceData/IsGISAXS/ex-13/isgi_simulated_annealing.ki2 create mode 100644 Tests/ReferenceData/IsGISAXS/ex-13/isgi_simulated_annealing.out create mode 100755 Tests/ReferenceData/IsGISAXS/ex-15/SSCA-25.out create mode 100755 Tests/ReferenceData/IsGISAXS/ex-15/SSCA.inp create mode 100644 Tests/ReferenceData/IsGISAXS/ex-15/isgi_SSCA.ima create mode 100644 Tests/ReferenceData/IsGISAXS/ex-2/isgi_bimodal.ima.gz create mode 100755 Tests/ReferenceData/IsGISAXS/ex-2/isgi_bimodal.inp create mode 100644 Tests/ReferenceData/IsGISAXS/ex-3/isgi_cylinder_BA.ima.gz create mode 100755 Tests/ReferenceData/IsGISAXS/ex-3/isgi_cylinder_BA.inp create mode 100755 Tests/ReferenceData/IsGISAXS/ex-3/isgi_cylinder_BA_qxqy.inp create mode 100644 Tests/ReferenceData/IsGISAXS/ex-3/isgi_cylinder_BA_size.ima.gz create mode 100755 Tests/ReferenceData/IsGISAXS/ex-3/isgi_cylinder_BA_size.inp create mode 100644 Tests/ReferenceData/IsGISAXS/ex-3/isgi_cylinder_DWBA.ima.gz create mode 100755 Tests/ReferenceData/IsGISAXS/ex-3/isgi_cylinder_DWBA.inp create mode 100755 Tests/ReferenceData/IsGISAXS/ex-4/1DDL.inp create mode 100755 Tests/ReferenceData/IsGISAXS/ex-4/2DDLh.inp create mode 100644 Tests/ReferenceData/IsGISAXS/ex-4/isgi_1DDL.ima.gz create mode 100644 Tests/ReferenceData/IsGISAXS/ex-4/isgi_2DDLh.ima.gz create mode 100644 Tests/ReferenceData/IsGISAXS/ex-5/README create mode 100644 Tests/ReferenceData/IsGISAXS/ex-5/isgi_fitexample.dat create mode 100644 Tests/ReferenceData/IsGISAXS/ex-5/isgi_fitexample.fit create mode 100644 Tests/ReferenceData/IsGISAXS/ex-5/isgi_fitexample.ima.gz create mode 100644 Tests/ReferenceData/IsGISAXS/ex-5/isgi_fitexample.inp create mode 100644 Tests/ReferenceData/IsGISAXS/ex-5/isgi_fitexample.out create mode 100644 Tests/ReferenceData/IsGISAXS/ex-6/isgi_centered.ima.gz create mode 100644 Tests/ReferenceData/IsGISAXS/ex-6/isgi_lattice.ima.gz create mode 100644 Tests/ReferenceData/IsGISAXS/ex-6/isgi_rotated.ima.gz create mode 100644 Tests/ReferenceData/IsGISAXS/ex-6/isgi_variants.ima.gz create mode 100755 Tests/ReferenceData/IsGISAXS/ex-6/lattice.inp create mode 100755 Tests/ReferenceData/IsGISAXS/ex-6/lattice_centred.inp create mode 100755 Tests/ReferenceData/IsGISAXS/ex-6/lattice_rotated.inp create mode 100755 Tests/ReferenceData/IsGISAXS/ex-6/lattice_variants.inp create mode 100644 Tests/ReferenceData/IsGISAXS/ex-7/isgi_morphology.ima.gz create mode 100755 Tests/ReferenceData/IsGISAXS/ex-7/morphology.inp create mode 100755 Tests/ReferenceData/IsGISAXS/ex-7/morphology.mor create mode 100644 Tests/ReferenceData/IsGISAXS/ex-8/isgi_2DDL_lattice.ima.gz create mode 100644 Tests/ReferenceData/IsGISAXS/ex-8/isgi_2DDL_lattice2.ima.gz create mode 100755 Tests/ReferenceData/IsGISAXS/ex-8/paracrystal.inp create mode 100755 Tests/ReferenceData/IsGISAXS/ex-8/paracrystal_cut.inp create mode 100644 Tests/ReferenceData/IsGISAXS/ex-9/isgi_pyramid_Z0.ima.gz create mode 100755 Tests/ReferenceData/IsGISAXS/ex-9/isgi_pyramid_Z0.inp create mode 100644 Tests/ReferenceData/IsGISAXS/ex-9/isgi_pyramid_Z45.ima.gz create mode 100755 Tests/ReferenceData/IsGISAXS/ex-9/isgi_pyramid_Z45.inp create mode 100644 dev-tools/README diff --git a/App/src/TestIsGISAXS10.cpp b/App/src/TestIsGISAXS10.cpp index 658d5c14972..0ced0aa44e0 100644 --- a/App/src/TestIsGISAXS10.cpp +++ b/App/src/TestIsGISAXS10.cpp @@ -24,7 +24,7 @@ TestIsGISAXS10::TestIsGISAXS10() : IFunctionalTest("TestIsGISAXS10") { - setOutputPath(Utils::FileSystem::GetHomePath()+"./Examples/IsGISAXS_examples/ex-10/" ); + setOutputPath(Utils::FileSystem::GetHomePath()+"./Tests/ReferenceData/IsGISAXS/ex-10/" ); } diff --git a/App/src/TestIsGISAXS11.cpp b/App/src/TestIsGISAXS11.cpp index 6052fcccb01..50162a29052 100644 --- a/App/src/TestIsGISAXS11.cpp +++ b/App/src/TestIsGISAXS11.cpp @@ -24,7 +24,7 @@ TestIsGISAXS11::TestIsGISAXS11() : IFunctionalTest("TestIsGISAXS11") { - setOutputPath(Utils::FileSystem::GetHomePath()+"./Examples/IsGISAXS_examples/ex-11/" ); + setOutputPath(Utils::FileSystem::GetHomePath()+"./Tests/ReferenceData/IsGISAXS/ex-11/" ); } diff --git a/App/src/TestIsGISAXS12.cpp b/App/src/TestIsGISAXS12.cpp index ec2249968b2..36cb52d24a3 100644 --- a/App/src/TestIsGISAXS12.cpp +++ b/App/src/TestIsGISAXS12.cpp @@ -64,7 +64,7 @@ TestIsGISAXS12::TestIsGISAXS12() , m_fitSuite(0) { std::cout << "TestIsGISAXS12::TestIsGISAXS12() -> Info" << std::endl; - setOutputPath(Utils::FileSystem::GetHomePath()+"./Examples/IsGISAXS_examples/ex-12/"); + setOutputPath(Utils::FileSystem::GetHomePath()+"./Tests/ReferenceData/IsGISAXS/ex-12/"); } diff --git a/App/src/TestIsGISAXS14.cpp b/App/src/TestIsGISAXS14.cpp index 5985c550bd1..a64e7448f79 100644 --- a/App/src/TestIsGISAXS14.cpp +++ b/App/src/TestIsGISAXS14.cpp @@ -28,7 +28,7 @@ TestIsGISAXS14::TestIsGISAXS14() : IFunctionalTest("TestIsGISAXS14") { - setOutputPath(Utils::FileSystem::GetHomePath()+"./Examples/IsGISAXS_examples/ex-14/" ); + setOutputPath(Utils::FileSystem::GetHomePath()+"./Tests/ReferenceData/IsGISAXS/ex-14/" ); } diff --git a/App/src/TestIsGISAXS15.cpp b/App/src/TestIsGISAXS15.cpp index 4ac27c553f2..1c29049dfe2 100644 --- a/App/src/TestIsGISAXS15.cpp +++ b/App/src/TestIsGISAXS15.cpp @@ -24,7 +24,7 @@ TestIsGISAXS15::TestIsGISAXS15() : IFunctionalTest("TestIsGISAXS15") { - setOutputPath(Utils::FileSystem::GetHomePath()+"./Examples/IsGISAXS_examples/ex-15/" ); + setOutputPath(Utils::FileSystem::GetHomePath()+"./Tests/ReferenceData/IsGISAXS/ex-15/" ); } diff --git a/App/src/TestIsGISAXS2.cpp b/App/src/TestIsGISAXS2.cpp index 201420a505d..2488c7df5d1 100644 --- a/App/src/TestIsGISAXS2.cpp +++ b/App/src/TestIsGISAXS2.cpp @@ -24,7 +24,7 @@ TestIsGISAXS2::TestIsGISAXS2() : IFunctionalTest("TestIsGISAXS2") { - setOutputPath(Utils::FileSystem::GetHomePath()+"./Examples/IsGISAXS_examples/ex-2/" ); + setOutputPath(Utils::FileSystem::GetHomePath()+"./Tests/ReferenceData/IsGISAXS/ex-2/" ); } diff --git a/App/src/TestIsGISAXS3.cpp b/App/src/TestIsGISAXS3.cpp index bd0b11b8ddf..721abbdf9b4 100644 --- a/App/src/TestIsGISAXS3.cpp +++ b/App/src/TestIsGISAXS3.cpp @@ -24,7 +24,7 @@ TestIsGISAXS3::TestIsGISAXS3() : IFunctionalTest("TestIsGISAXS3") { - setOutputPath(Utils::FileSystem::GetHomePath()+"./Examples/IsGISAXS_examples/ex-3/" ); + setOutputPath(Utils::FileSystem::GetHomePath()+"./Tests/ReferenceData/IsGISAXS/ex-3/" ); } diff --git a/App/src/TestIsGISAXS4.cpp b/App/src/TestIsGISAXS4.cpp index 59f04099929..c0b548ab4d8 100644 --- a/App/src/TestIsGISAXS4.cpp +++ b/App/src/TestIsGISAXS4.cpp @@ -26,7 +26,7 @@ TestIsGISAXS4::TestIsGISAXS4() : IFunctionalTest("TestIsGISAXS4") { - setOutputPath(Utils::FileSystem::GetHomePath()+"./Examples/IsGISAXS_examples/ex-4/" ); + setOutputPath(Utils::FileSystem::GetHomePath()+"./Tests/ReferenceData/IsGISAXS/ex-4/" ); } @@ -63,7 +63,7 @@ void TestIsGISAXS4::finalise() std::vector< CompareStruct > tocompare; tocompare.push_back( CompareStruct(getOutputPath()+"isgi_1DDL.ima.gz", getOutputPath()+"this_1DDL.ima", "Cylinder 1DDL") ); - tocompare.push_back( CompareStruct(getOutputPath()+"isgi_2DDLh.ima.gz", getOutputPath()+"this_2DDLh.ima", "Cylinder 2DDL") ); + tocompare.push_back( CompareStruct(getOutputPath()+"isgi_2DDLh.ima.gz", getOutputPath()+"this_2DDL.ima", "Cylinder 2DDL") ); for(size_t i=0; i<tocompare.size(); ++i) { OutputData<double> *isgi_data = OutputDataIOFactory::getOutputData(tocompare[i].isginame); diff --git a/App/src/TestIsGISAXS5.cpp b/App/src/TestIsGISAXS5.cpp index d65f3783a26..d09f3e5de06 100644 --- a/App/src/TestIsGISAXS5.cpp +++ b/App/src/TestIsGISAXS5.cpp @@ -59,7 +59,7 @@ TestIsGISAXS5::TestIsGISAXS5() , mp_sample_builder(0) , mp_fitSuite(0) { - setOutputPath(Utils::FileSystem::GetHomePath()+"./Examples/IsGISAXS_examples/ex-5/"); + setOutputPath(Utils::FileSystem::GetHomePath()+"./Tests/ReferenceData/IsGISAXS/ex-5/"); } void TestIsGISAXS5::execute() diff --git a/App/src/TestIsGISAXS6.cpp b/App/src/TestIsGISAXS6.cpp index 759b587bdf5..3a472e52b9f 100644 --- a/App/src/TestIsGISAXS6.cpp +++ b/App/src/TestIsGISAXS6.cpp @@ -24,7 +24,7 @@ TestIsGISAXS6::TestIsGISAXS6() : IFunctionalTest("TestIsGISAXS6") { - setOutputPath(Utils::FileSystem::GetHomePath()+"./Examples/IsGISAXS_examples/ex-6/" ); + setOutputPath(Utils::FileSystem::GetHomePath()+"./Tests/ReferenceData/IsGISAXS/ex-6/" ); } diff --git a/App/src/TestIsGISAXS7.cpp b/App/src/TestIsGISAXS7.cpp index 82e82fe32ec..0249abe3da6 100644 --- a/App/src/TestIsGISAXS7.cpp +++ b/App/src/TestIsGISAXS7.cpp @@ -24,7 +24,7 @@ TestIsGISAXS7::TestIsGISAXS7() : IFunctionalTest("TestIsGISAXS7") { - setOutputPath(Utils::FileSystem::GetHomePath()+"./Examples/IsGISAXS_examples/ex-7/" ); + setOutputPath(Utils::FileSystem::GetHomePath()+"./Tests/ReferenceData/IsGISAXS/ex-7/" ); } diff --git a/App/src/TestIsGISAXS8.cpp b/App/src/TestIsGISAXS8.cpp index 1ceb74aed51..5e8374a512e 100644 --- a/App/src/TestIsGISAXS8.cpp +++ b/App/src/TestIsGISAXS8.cpp @@ -24,7 +24,7 @@ TestIsGISAXS8::TestIsGISAXS8() : IFunctionalTest("TestIsGISAXS8") { - setOutputPath(Utils::FileSystem::GetHomePath()+"./Examples/IsGISAXS_examples/ex-8/" ); + setOutputPath(Utils::FileSystem::GetHomePath()+"./Tests/ReferenceData/IsGISAXS/ex-8/" ); } diff --git a/App/src/TestIsGISAXS9.cpp b/App/src/TestIsGISAXS9.cpp index bb0ea77d18c..374b97ac80b 100644 --- a/App/src/TestIsGISAXS9.cpp +++ b/App/src/TestIsGISAXS9.cpp @@ -24,7 +24,7 @@ TestIsGISAXS9::TestIsGISAXS9() : IFunctionalTest("TestIsGISAXS9") { - setOutputPath(Utils::FileSystem::GetHomePath()+"./Examples/IsGISAXS_examples/ex-9/" ); + setOutputPath(Utils::FileSystem::GetHomePath()+"./Tests/ReferenceData/IsGISAXS/ex-9/" ); } diff --git a/Doc/UserManual/UserManual.pdf b/Doc/UserManual/UserManual.pdf new file mode 100644 index 0000000000000000000000000000000000000000..5476f1a83c0f6e4fde7274a4cbcd3b504cfb982f GIT binary patch literal 43030 zcmce;bFk>lwl6wun`_#(ZQHhOu4#Ks+qP}nwr%sS@7B9jd%t_?)T>u@_8;j=Mw0Fx z85!#FOGxB}MQIplS)fP`Z?9gVnDOcH?F=oUxVfR|ls)WC=+xy5ElrG^q3D!c44wZW zh}t>YK>hFbpY!+(P;`QVcJ5mAe{W=<|KFPq6rGHLv!jK(7Q<iSU(!GAU!tOklbwsB zk%<#N%U_D(-%c#7olP9+M6C^+O@vL1?2JvI=%h_-&795gnOLBBd7+$~9Zd{upxoD$ z=;iIz=;g)L$d&0q=E39{In)IB*oE@gg$NJ;Txh|~p-gOz|DUV>?)}37+ut$%=Q&~j 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--git a/Tests/FunctionalTests/TestCore/IsGISAXS01/IsGISAXS01.cpp b/Tests/FunctionalTests/TestCore/IsGISAXS01/IsGISAXS01.cpp index 265240c4a53..3055eab9a0d 100644 --- a/Tests/FunctionalTests/TestCore/IsGISAXS01/IsGISAXS01.cpp +++ b/Tests/FunctionalTests/TestCore/IsGISAXS01/IsGISAXS01.cpp @@ -40,7 +40,7 @@ int FunctionalTests::IsGISAXS01::analyseResults() // Retrieve reference data. std::string filename = Utils::FileSystem::GetHomePath() + - "/Tests/FunctionalTests/TestCore/IsGISAXS01/isgisaxs01_reference.ima.gz"; + "/Tests/ReferenceData/BornAgain/isgisaxs01_reference.ima.gz"; OutputData<double > *reference = OutputDataIOFactory::getOutputData(filename); diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS02/IsGISAXS02.cpp b/Tests/FunctionalTests/TestCore/IsGISAXS02/IsGISAXS02.cpp index a8fa8ee6143..245e22df47d 100644 --- a/Tests/FunctionalTests/TestCore/IsGISAXS02/IsGISAXS02.cpp +++ b/Tests/FunctionalTests/TestCore/IsGISAXS02/IsGISAXS02.cpp @@ -95,7 +95,7 @@ int FunctionalTests::IsGISAXS02::analyseResults() const double threshold(1e-10); // retrieving reference data - std::string filename = Utils::FileSystem::GetHomePath() + "/Tests/FunctionalTests/TestCore/IsGISAXS02/isgisaxs02_reference.ima.gz"; + std::string filename = Utils::FileSystem::GetHomePath() + "/Tests/ReferenceData/BornAgain/isgisaxs02_reference.ima.gz"; OutputData<double > *reference = OutputDataIOFactory::getOutputData(filename); // calculating average relative difference diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS03/IsGISAXS03.cpp b/Tests/FunctionalTests/TestCore/IsGISAXS03/IsGISAXS03.cpp index c16c4fb4cb1..ad2132ea282 100644 --- a/Tests/FunctionalTests/TestCore/IsGISAXS03/IsGISAXS03.cpp +++ b/Tests/FunctionalTests/TestCore/IsGISAXS03/IsGISAXS03.cpp @@ -19,7 +19,7 @@ FunctionalTests::IsGISAXS03::IsGISAXS03() : m_name("IsGISAXS03") , m_description("Cylinder formfactor in BA and DWBA") - , m_path(Utils::FileSystem::GetHomePath()+std::string("Tests/FunctionalTests/TestCore/IsGISAXS03/")) + , m_path(Utils::FileSystem::GetHomePath()+std::string("Tests/ReferenceData/BornAgain/")) { m_results.resize(kNumberOfTests, 0); } diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS04/IsGISAXS04.cpp b/Tests/FunctionalTests/TestCore/IsGISAXS04/IsGISAXS04.cpp index a9d9d6ab0c1..68486accbbe 100644 --- a/Tests/FunctionalTests/TestCore/IsGISAXS04/IsGISAXS04.cpp +++ b/Tests/FunctionalTests/TestCore/IsGISAXS04/IsGISAXS04.cpp @@ -12,7 +12,7 @@ FunctionalTests::IsGISAXS04::IsGISAXS04() : m_name("IsGISAXS04") , m_description("1D and 2D paracrystal") - , m_path(Utils::FileSystem::GetHomePath()+"Tests/FunctionalTests/TestCore/IsGISAXS04/") + , m_path(Utils::FileSystem::GetHomePath()+"Tests/ReferenceData/BornAgain/") { m_results.resize(kNumberOfTests, 0); gsl_set_error_handler_off(); diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS06/IsGISAXS06.cpp b/Tests/FunctionalTests/TestCore/IsGISAXS06/IsGISAXS06.cpp index 4f207012f81..65e0c980d2e 100644 --- a/Tests/FunctionalTests/TestCore/IsGISAXS06/IsGISAXS06.cpp +++ b/Tests/FunctionalTests/TestCore/IsGISAXS06/IsGISAXS06.cpp @@ -20,7 +20,7 @@ FunctionalTests::IsGISAXS06::IsGISAXS06() : m_name("IsGISAXS06") , m_description("2D lattice with different disorder") , m_path(Utils::FileSystem::GetHomePath() + - "Tests/FunctionalTests/TestCore/IsGISAXS06/") + "Tests/ReferenceData/BornAgain/") { m_results.resize(kNumberOfTests, 0); } diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS07/IsGISAXS07.cpp b/Tests/FunctionalTests/TestCore/IsGISAXS07/IsGISAXS07.cpp index 7faa621971f..6926e083d3f 100644 --- a/Tests/FunctionalTests/TestCore/IsGISAXS07/IsGISAXS07.cpp +++ b/Tests/FunctionalTests/TestCore/IsGISAXS07/IsGISAXS07.cpp @@ -123,7 +123,7 @@ int FunctionalTests::IsGISAXS07::analyseResults() const double threshold(1e-10); // retrieving reference data - std::string filename = Utils::FileSystem::GetHomePath() + "/Tests/FunctionalTests/TestCore/IsGISAXS07/isgisaxs07_reference.ima.gz"; + std::string filename = Utils::FileSystem::GetHomePath() + "/Tests/ReferenceData/BornAgain/isgisaxs07_reference.ima.gz"; OutputData<double > *reference = OutputDataIOFactory::getOutputData(filename); // calculating average relative difference diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS08/IsGISAXS08.cpp b/Tests/FunctionalTests/TestCore/IsGISAXS08/IsGISAXS08.cpp index b185dc231f5..5aff380733b 100644 --- a/Tests/FunctionalTests/TestCore/IsGISAXS08/IsGISAXS08.cpp +++ b/Tests/FunctionalTests/TestCore/IsGISAXS08/IsGISAXS08.cpp @@ -17,7 +17,7 @@ FunctionalTests::IsGISAXS08::IsGISAXS08() : m_name("IsGISAXS08") , m_description("2DDL paracrystal") - , m_path(Utils::FileSystem::GetHomePath()+"Tests/FunctionalTests/TestCore/IsGISAXS08/") + , m_path(Utils::FileSystem::GetHomePath()+"Tests/ReferenceData/BornAgain/") { m_results.resize(kNumberOfTests, 0); } diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS09/IsGISAXS09.cpp b/Tests/FunctionalTests/TestCore/IsGISAXS09/IsGISAXS09.cpp index ac96bf83acb..8407e184d0d 100644 --- a/Tests/FunctionalTests/TestCore/IsGISAXS09/IsGISAXS09.cpp +++ b/Tests/FunctionalTests/TestCore/IsGISAXS09/IsGISAXS09.cpp @@ -23,7 +23,7 @@ FunctionalTests::IsGISAXS09::IsGISAXS09() : m_name("IsGISAXS09") , m_description("Pyramids on top of substrate - Rotated pyramids on top of substrate") , m_path(Utils::FileSystem::GetHomePath()+ - "Tests/FunctionalTests/TestCore/IsGISAXS09/") + "Tests/ReferenceData/BornAgain/") { m_results.resize(kNumberOfTests, 0); } diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS10/IsGISAXS10.cpp b/Tests/FunctionalTests/TestCore/IsGISAXS10/IsGISAXS10.cpp index 33a32b51208..a18e7833437 100644 --- a/Tests/FunctionalTests/TestCore/IsGISAXS10/IsGISAXS10.cpp +++ b/Tests/FunctionalTests/TestCore/IsGISAXS10/IsGISAXS10.cpp @@ -59,7 +59,7 @@ int FunctionalTests::IsGISAXS10::analyseResults() const double threshold(1e-10); // retrieving reference data - std::string filename = Utils::FileSystem::GetHomePath() + "Tests/FunctionalTests/TestCore/IsGISAXS10/isgisaxs10_reference.ima.gz"; + std::string filename = Utils::FileSystem::GetHomePath() + "Tests/ReferenceData/BornAgain/isgisaxs10_reference.ima.gz"; OutputData<double > *reference = OutputDataIOFactory::getOutputData(filename); // calculating average relative difference diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS11/IsGISAXS11.cpp b/Tests/FunctionalTests/TestCore/IsGISAXS11/IsGISAXS11.cpp index 7c63ea473bc..a7eab598a20 100644 --- a/Tests/FunctionalTests/TestCore/IsGISAXS11/IsGISAXS11.cpp +++ b/Tests/FunctionalTests/TestCore/IsGISAXS11/IsGISAXS11.cpp @@ -62,7 +62,7 @@ int FunctionalTests::IsGISAXS11::analyseResults() const double threshold(1e-10); // retrieving reference data - std::string filename = Utils::FileSystem::GetHomePath() + "/Tests/FunctionalTests/TestCore/IsGISAXS11/isgisaxs11_reference.ima.gz"; + std::string filename = Utils::FileSystem::GetHomePath() + "/Tests/ReferenceData/BornAgain/isgisaxs11_reference.ima.gz"; OutputData<double > *reference = OutputDataIOFactory::getOutputData(filename); // calculating average relative difference diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS15/IsGISAXS15.cpp b/Tests/FunctionalTests/TestCore/IsGISAXS15/IsGISAXS15.cpp index 4af23330d85..f28bad23e4a 100644 --- a/Tests/FunctionalTests/TestCore/IsGISAXS15/IsGISAXS15.cpp +++ b/Tests/FunctionalTests/TestCore/IsGISAXS15/IsGISAXS15.cpp @@ -72,7 +72,7 @@ int FunctionalTests::IsGISAXS15::analyseResults() const double threshold(1e-10); // retrieving reference data - std::string filename = Utils::FileSystem::GetHomePath() + "/Tests/FunctionalTests/TestCore/IsGISAXS15/isgisaxs15_reference.ima.gz"; + std::string filename = Utils::FileSystem::GetHomePath() + "/Tests/ReferenceData/BornAgain/isgisaxs15_reference.ima.gz"; OutputData<double > *reference = OutputDataIOFactory::getOutputData(filename); // calculating average relative difference diff --git a/Tests/FunctionalTests/TestCore/MesoCrystal1/MesoCrystal1.cpp b/Tests/FunctionalTests/TestCore/MesoCrystal1/MesoCrystal1.cpp index c4ca45761fc..131b9764351 100644 --- a/Tests/FunctionalTests/TestCore/MesoCrystal1/MesoCrystal1.cpp +++ b/Tests/FunctionalTests/TestCore/MesoCrystal1/MesoCrystal1.cpp @@ -31,7 +31,7 @@ int MesoCrystal1::MesoCrystal1::run() // loading reference data std::string filename = Utils::FileSystem::GetHomePath() + - "/Tests/FunctionalTests/TestCore/MesoCrystal1/mesocrystal1_reference.txt.gz"; + "/Tests/ReferenceData/BornAgain/mesocrystal1_reference.txt.gz"; OutputData<double > *reference_data = OutputDataIOFactory::getOutputData(filename); // setting detector axis as in reference data diff --git a/Tests/FunctionalTests/TestCore/README b/Tests/FunctionalTests/TestCore/README index be5f30bc221..420684d5f89 100644 --- a/Tests/FunctionalTests/TestCore/README +++ b/Tests/FunctionalTests/TestCore/README @@ -10,17 +10,18 @@ To run tests python TestCore.py Tests taken from IsGISAXS: -IsGISAXS01 - Mixture of cylinders and prisms without interference -IsGISAXS02 - Mixture cylinder particles with different size distribution -IsGISAXS03 - Cylinder formfactor in BA and DWBA -IsGISAXS04 - 1D and 2D paracrystal -IsGISAXS06 - 2D lattice with different disorder -IsGISAXS07 - Mixture of different particles defined in morphology file -IsGISAXS08 - 2DDL paracrystal -IsGISAXS09 - (a) Pyramids on top of substrate - (b) ditto, rotated -IsGISAXS10 - Cylinders with interference on top of substrate -IsGISAXS11 - Core shell nanoparticles -IsGISAXS15 - Size spacing correlation approximation +IsGISAXS01 - Mixture of cylinders and prisms without interference (IsGISAXS example #1) +IsGISAXS02 - Mixture cylinder particles with different size distribution (IsGISAXS example #2) +IsGISAXS03 - Cylinder formfactor in BA and DWBA (IsGISAXS example #3) +IsGISAXS04 - 1D and 2D paracrystal (IsGISAXS example #4) +IsGISAXS06 - 2D lattice with different disorder (IsGISAXS example #6) +IsGISAXS07 - Mixture of different particles defined in morphology file (IsGISAXS example #7) +IsGISAXS08 - 2DDL paracrystal (IsGISAXS example #8) +IsGISAXS09 - Pyramids on top of substrate - Rotated pyramids on top of substrate (IsGISAXS example #9) +IsGISAXS10 - Cylinders with interference on top of substrate (IsGISAXS example #10) +IsGISAXS11 - Core shell nanoparticles (IsGISAXS example #11) +IsGISAXS15 - Size spacing correlation approximation (IsGISAXS example #15) + Other tests: MesoCrystal1 - Meso crystal simulation diff --git a/Tests/FunctionalTests/TestPyCore/isgisaxs01.py b/Tests/FunctionalTests/TestPyCore/isgisaxs01.py index 8dc4c61bd37..27ab771759c 100644 --- a/Tests/FunctionalTests/TestPyCore/isgisaxs01.py +++ b/Tests/FunctionalTests/TestPyCore/isgisaxs01.py @@ -52,7 +52,7 @@ def RunSimulation(): def GetReferenceData(): path = os.path.split(__file__)[0] if path: path +="/" - f = gzip.open(path+'../TestCore/IsGISAXS01/isgisaxs01_reference.ima.gz', 'rb') + f = gzip.open(path+'../../ReferenceData/BornAgain/isgisaxs01_reference.ima.gz', 'rb') reference=numpy.fromstring(f.read(),numpy.float64,sep=' ') f.close() return reference diff --git a/Tests/FunctionalTests/TestPyCore/isgisaxs02.py b/Tests/FunctionalTests/TestPyCore/isgisaxs02.py index 8750824c066..ae818425895 100644 --- a/Tests/FunctionalTests/TestPyCore/isgisaxs02.py +++ b/Tests/FunctionalTests/TestPyCore/isgisaxs02.py @@ -73,7 +73,7 @@ def RunSimulation(): def GetReferenceData(): path = os.path.split(__file__)[0] if path: path +="/" - f = gzip.open(path+'../TestCore/IsGISAXS02/isgisaxs02_reference.ima.gz', 'rb') + f = gzip.open(path+'../../ReferenceData/BornAgain/isgisaxs02_reference.ima.gz', 'rb') reference=numpy.fromstring(f.read(),numpy.float64,sep=' ') f.close() return reference diff --git a/Tests/FunctionalTests/TestPyCore/isgisaxs03.py b/Tests/FunctionalTests/TestPyCore/isgisaxs03.py index 3cafac643fb..3e6b5c09885 100644 --- a/Tests/FunctionalTests/TestPyCore/isgisaxs03.py +++ b/Tests/FunctionalTests/TestPyCore/isgisaxs03.py @@ -124,13 +124,13 @@ def RunSimulationBA_Size(): def GetReferenceData(): path = os.path.split(__file__)[0] if path: path +="/" - fBA = gzip.open(path+'../TestCore/IsGISAXS03/isgisaxs03_reference_BA.ima.gz', 'rb') + fBA = gzip.open(path+'../../ReferenceData/BornAgain/isgisaxs03_reference_BA.ima.gz', 'rb') referenceBA=numpy.fromstring(fBA.read(),numpy.float64,sep=' ') fBA.close() - fBA_Size = gzip.open(path+'../TestCore/IsGISAXS03/isgisaxs03_reference_BA_size.ima.gz', 'rb') + fBA_Size = gzip.open(path+'../../ReferenceData/BornAgain/isgisaxs03_reference_BA_size.ima.gz', 'rb') referenceBA_Size=numpy.fromstring(fBA_Size.read(),numpy.float64,sep=' ') fBA_Size.close() - fDWBA = gzip.open(path+'../TestCore/IsGISAXS03/isgisaxs03_reference_DWBA.ima.gz', 'rb') + fDWBA = gzip.open(path+'../../ReferenceData/BornAgain/isgisaxs03_reference_DWBA.ima.gz', 'rb') referenceDWBA=numpy.fromstring(fDWBA.read(),numpy.float64,sep=' ') fDWBA.close() reference=numpy.concatenate((referenceBA,referenceBA_Size,referenceDWBA),axis=0) diff --git a/Tests/FunctionalTests/TestPyCore/isgisaxs04.py b/Tests/FunctionalTests/TestPyCore/isgisaxs04.py index 2c042224b66..35cfdcf8f11 100644 --- a/Tests/FunctionalTests/TestPyCore/isgisaxs04.py +++ b/Tests/FunctionalTests/TestPyCore/isgisaxs04.py @@ -87,10 +87,10 @@ def RunSimulation2(): def GetReferenceData(): path = os.path.split(__file__)[0] if path: path +="/" - f1 = gzip.open(path+'../TestCore/IsGISAXS04/isgisaxs04_reference_1DDL.ima.gz', 'rb') + f1 = gzip.open(path+'../../ReferenceData/BornAgain/isgisaxs04_reference_1DDL.ima.gz', 'rb') reference1=numpy.fromstring(f1.read(),numpy.float64,sep=' ') f1.close() - f2 = gzip.open(path+'../TestCore/IsGISAXS04/isgisaxs04_reference_2DDLh.ima.gz', 'rb') + f2 = gzip.open(path+'../../ReferenceData/BornAgain/isgisaxs04_reference_2DDLh.ima.gz', 'rb') reference2=numpy.fromstring(f2.read(),numpy.float64,sep=' ') f2.close() reference=numpy.concatenate((reference1,reference2),axis=0) diff --git a/Tests/FunctionalTests/TestPyCore/isgisaxs06.py b/Tests/FunctionalTests/TestPyCore/isgisaxs06.py index 147371ec9fd..1b4e7b45319 100644 --- a/Tests/FunctionalTests/TestPyCore/isgisaxs06.py +++ b/Tests/FunctionalTests/TestPyCore/isgisaxs06.py @@ -256,16 +256,16 @@ def buildSample(xi_value): def GetReferenceData(): path = os.path.split(__file__)[0] if path: path +="/" - flattice = gzip.open(path+'../TestCore/IsGISAXS06/isgisaxs06_reference_lattice.ima.gz', 'rb') + flattice = gzip.open(path+'../../ReferenceData/BornAgain/isgisaxs06_reference_lattice.ima.gz', 'rb') referencelattice=numpy.fromstring(flattice.read(),numpy.float64,sep=' ') flattice.close() - fcentered = gzip.open(path+'../TestCore/IsGISAXS06/isgisaxs06_reference_centered.ima.gz', 'rb') + fcentered = gzip.open(path+'../../ReferenceData/BornAgain/isgisaxs06_reference_centered.ima.gz', 'rb') referencecentered=numpy.fromstring(fcentered.read(),numpy.float64,sep=' ') fcentered.close() - frotated = gzip.open(path+'../TestCore/IsGISAXS06/isgisaxs06_reference_rotated.ima.gz', 'rb') + frotated = gzip.open(path+'../../ReferenceData/BornAgain/isgisaxs06_reference_rotated.ima.gz', 'rb') referencerotated=numpy.fromstring(frotated.read(),numpy.float64,sep=' ') frotated.close() - fvariants = gzip.open(path+'../TestCore/IsGISAXS06/isgisaxs06_reference_variants.ima.gz', 'rb') + fvariants = gzip.open(path+'../../ReferenceData/BornAgain/isgisaxs06_reference_variants.ima.gz', 'rb') referencevariants=numpy.fromstring(fvariants.read(),numpy.float64,sep=' ') fvariants.close() reference=numpy.concatenate((referencelattice,referencecentered,referencerotated,referencevariants),axis=0) diff --git a/Tests/FunctionalTests/TestPyCore/isgisaxs07.py b/Tests/FunctionalTests/TestPyCore/isgisaxs07.py index 2b40d3e7058..f8764d6cda5 100644 --- a/Tests/FunctionalTests/TestPyCore/isgisaxs07.py +++ b/Tests/FunctionalTests/TestPyCore/isgisaxs07.py @@ -140,7 +140,7 @@ def RunSimulation(): def GetReferenceData(): path = os.path.split(__file__)[0] if path: path +="/" - f = gzip.open(path+'../TestCore/IsGISAXS07/isgisaxs07_reference.ima.gz', 'rb') + f = gzip.open(path+'../../ReferenceData/BornAgain/isgisaxs07_reference.ima.gz', 'rb') reference=numpy.fromstring(f.read(),numpy.float64,sep=' ') f.close() return reference diff --git a/Tests/FunctionalTests/TestPyCore/isgisaxs08.py b/Tests/FunctionalTests/TestPyCore/isgisaxs08.py index 1e2919f6171..b78f155df1e 100644 --- a/Tests/FunctionalTests/TestPyCore/isgisaxs08.py +++ b/Tests/FunctionalTests/TestPyCore/isgisaxs08.py @@ -92,10 +92,10 @@ def RunSimulation2(): def GetReferenceData(): path = os.path.split(__file__)[0] if path: path +="/" - f1 = gzip.open(path+'../TestCore/IsGISAXS08/isgisaxs08_reference_2DDL_lattice.ima.gz', 'rb') + f1 = gzip.open(path+'../../ReferenceData/BornAgain/isgisaxs08_reference_2DDL_lattice.ima.gz', 'rb') reference1=numpy.fromstring(f1.read(),numpy.float64,sep=' ') f1.close() - f2 = gzip.open(path+'../TestCore/IsGISAXS08/isgisaxs08_reference_2DDL_lattice2.ima.gz', 'rb') + f2 = gzip.open(path+'../../ReferenceData/BornAgain/isgisaxs08_reference_2DDL_lattice2.ima.gz', 'rb') reference2=numpy.fromstring(f2.read(),numpy.float64,sep=' ') f2.close() reference=numpy.concatenate((reference1,reference2),axis=0) diff --git a/Tests/FunctionalTests/TestPyCore/isgisaxs09.py b/Tests/FunctionalTests/TestPyCore/isgisaxs09.py index 0ead0094cce..1c3dfd4c101 100644 --- a/Tests/FunctionalTests/TestPyCore/isgisaxs09.py +++ b/Tests/FunctionalTests/TestPyCore/isgisaxs09.py @@ -101,10 +101,10 @@ def RunSimulation2(): def GetReferenceData(): path = os.path.split(__file__)[0] if path: path +="/" - f1 = gzip.open(path+'../TestCore/IsGISAXS09/isgisaxs09_reference_pyramid_Z0.ima.gz', 'rb') + f1 = gzip.open(path+'../../ReferenceData/BornAgain/isgisaxs09_reference_pyramid_Z0.ima.gz', 'rb') reference1=numpy.fromstring(f1.read(),numpy.float64,sep=' ') f1.close() - f2 = gzip.open(path+'../TestCore/IsGISAXS09/isgisaxs09_reference_pyramid_Z45.ima.gz', 'rb') + f2 = gzip.open(path+'../../ReferenceData/BornAgain/isgisaxs09_reference_pyramid_Z45.ima.gz', 'rb') reference2=numpy.fromstring(f2.read(),numpy.float64,sep=' ') f2.close() reference=numpy.concatenate((reference1,reference2),axis=0) diff --git a/Tests/FunctionalTests/TestPyCore/isgisaxs10.py b/Tests/FunctionalTests/TestPyCore/isgisaxs10.py index fd10f299ee9..07e09e99225 100644 --- a/Tests/FunctionalTests/TestPyCore/isgisaxs10.py +++ b/Tests/FunctionalTests/TestPyCore/isgisaxs10.py @@ -48,7 +48,7 @@ def RunSimulation(): def GetReferenceData(): path = os.path.split(__file__)[0] if path: path +="/" - f = gzip.open(path+'../TestCore/IsGISAXS10/isgisaxs10_reference.ima.gz', 'rb') + f = gzip.open(path+'../../ReferenceData/BornAgain/isgisaxs10_reference.ima.gz', 'rb') reference=numpy.fromstring(f.read(),numpy.float64,sep=' ') f.close() return reference diff --git a/Tests/FunctionalTests/TestPyCore/isgisaxs11.py b/Tests/FunctionalTests/TestPyCore/isgisaxs11.py index b6668ebbb00..047b57025d2 100644 --- a/Tests/FunctionalTests/TestPyCore/isgisaxs11.py +++ b/Tests/FunctionalTests/TestPyCore/isgisaxs11.py @@ -54,7 +54,7 @@ def RunSimulation(): def GetReferenceData(): path = os.path.split(__file__)[0] if path: path +="/" - f = gzip.open(path+'../TestCore/IsGISAXS11/isgisaxs11_reference.ima.gz', 'rb') + f = gzip.open(path+'../../ReferenceData/BornAgain/isgisaxs11_reference.ima.gz', 'rb') reference=numpy.fromstring(f.read(),numpy.float64,sep=' ') f.close() return reference diff --git a/Tests/FunctionalTests/TestPyCore/isgisaxs15.py b/Tests/FunctionalTests/TestPyCore/isgisaxs15.py index 6f477f3ee5b..a196ad88a2b 100644 --- a/Tests/FunctionalTests/TestPyCore/isgisaxs15.py +++ b/Tests/FunctionalTests/TestPyCore/isgisaxs15.py @@ -61,7 +61,7 @@ def RunSimulation(): def GetReferenceData(): path = os.path.split(__file__)[0] if path: path +="/" - f = gzip.open(path+'../TestCore/IsGISAXS15/isgisaxs15_reference.ima.gz', 'rb') + f = gzip.open(path+'../../ReferenceData/BornAgain/isgisaxs15_reference.ima.gz', 'rb') reference=numpy.fromstring(f.read(),numpy.float64,sep=' ') f.close() return reference diff --git a/Tests/FunctionalTests/TestPyCore/mesocrystal1.py b/Tests/FunctionalTests/TestPyCore/mesocrystal1.py index 3cd397ac6f4..83c234fa8f1 100644 --- a/Tests/FunctionalTests/TestPyCore/mesocrystal1.py +++ b/Tests/FunctionalTests/TestPyCore/mesocrystal1.py @@ -172,7 +172,7 @@ def runTest(): def GetReferenceData(): path = os.path.split(__file__)[0] if path: path +="/" - filename = path+'../TestCore/MesoCrystal1/mesocrystal1_reference.txt.gz' + filename = path+'../../ReferenceData/BornAgain/mesocrystal1_reference.txt.gz' return OutputDataIOFactory.getOutputData(filename) return reference diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS01/isgisaxs01_reference.ima.gz b/Tests/ReferenceData/BornAgain/isgisaxs01_reference.ima.gz similarity index 100% rename from Tests/FunctionalTests/TestCore/IsGISAXS01/isgisaxs01_reference.ima.gz rename to Tests/ReferenceData/BornAgain/isgisaxs01_reference.ima.gz diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS02/isgisaxs02_reference.ima.gz b/Tests/ReferenceData/BornAgain/isgisaxs02_reference.ima.gz similarity index 100% rename from Tests/FunctionalTests/TestCore/IsGISAXS02/isgisaxs02_reference.ima.gz rename to Tests/ReferenceData/BornAgain/isgisaxs02_reference.ima.gz diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS03/isgisaxs03_reference_BA.ima.gz b/Tests/ReferenceData/BornAgain/isgisaxs03_reference_BA.ima.gz similarity index 100% rename from Tests/FunctionalTests/TestCore/IsGISAXS03/isgisaxs03_reference_BA.ima.gz rename to Tests/ReferenceData/BornAgain/isgisaxs03_reference_BA.ima.gz diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS03/isgisaxs03_reference_BA_size.ima.gz b/Tests/ReferenceData/BornAgain/isgisaxs03_reference_BA_size.ima.gz similarity index 100% rename from Tests/FunctionalTests/TestCore/IsGISAXS03/isgisaxs03_reference_BA_size.ima.gz rename to Tests/ReferenceData/BornAgain/isgisaxs03_reference_BA_size.ima.gz diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS03/isgisaxs03_reference_DWBA.ima.gz b/Tests/ReferenceData/BornAgain/isgisaxs03_reference_DWBA.ima.gz similarity index 100% rename from Tests/FunctionalTests/TestCore/IsGISAXS03/isgisaxs03_reference_DWBA.ima.gz rename to Tests/ReferenceData/BornAgain/isgisaxs03_reference_DWBA.ima.gz diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS04/isgisaxs04_reference_1DDL.ima.gz b/Tests/ReferenceData/BornAgain/isgisaxs04_reference_1DDL.ima.gz similarity index 100% rename from Tests/FunctionalTests/TestCore/IsGISAXS04/isgisaxs04_reference_1DDL.ima.gz rename to Tests/ReferenceData/BornAgain/isgisaxs04_reference_1DDL.ima.gz diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS04/isgisaxs04_reference_2DDLh.ima.gz b/Tests/ReferenceData/BornAgain/isgisaxs04_reference_2DDLh.ima.gz similarity index 100% rename from Tests/FunctionalTests/TestCore/IsGISAXS04/isgisaxs04_reference_2DDLh.ima.gz rename to Tests/ReferenceData/BornAgain/isgisaxs04_reference_2DDLh.ima.gz diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS06/isgisaxs06_reference_centered.ima.gz b/Tests/ReferenceData/BornAgain/isgisaxs06_reference_centered.ima.gz similarity index 100% rename from Tests/FunctionalTests/TestCore/IsGISAXS06/isgisaxs06_reference_centered.ima.gz rename to Tests/ReferenceData/BornAgain/isgisaxs06_reference_centered.ima.gz diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS06/isgisaxs06_reference_lattice.ima.gz b/Tests/ReferenceData/BornAgain/isgisaxs06_reference_lattice.ima.gz similarity index 100% rename from Tests/FunctionalTests/TestCore/IsGISAXS06/isgisaxs06_reference_lattice.ima.gz rename to Tests/ReferenceData/BornAgain/isgisaxs06_reference_lattice.ima.gz diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS06/isgisaxs06_reference_rotated.ima.gz b/Tests/ReferenceData/BornAgain/isgisaxs06_reference_rotated.ima.gz similarity index 100% rename from Tests/FunctionalTests/TestCore/IsGISAXS06/isgisaxs06_reference_rotated.ima.gz rename to Tests/ReferenceData/BornAgain/isgisaxs06_reference_rotated.ima.gz diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS06/isgisaxs06_reference_variants.ima.gz b/Tests/ReferenceData/BornAgain/isgisaxs06_reference_variants.ima.gz similarity index 100% rename from Tests/FunctionalTests/TestCore/IsGISAXS06/isgisaxs06_reference_variants.ima.gz rename to Tests/ReferenceData/BornAgain/isgisaxs06_reference_variants.ima.gz diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS07/isgisaxs07_reference.ima.gz b/Tests/ReferenceData/BornAgain/isgisaxs07_reference.ima.gz similarity index 100% rename from Tests/FunctionalTests/TestCore/IsGISAXS07/isgisaxs07_reference.ima.gz rename to Tests/ReferenceData/BornAgain/isgisaxs07_reference.ima.gz diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS08/isgisaxs08_reference_2DDL_lattice.ima.gz b/Tests/ReferenceData/BornAgain/isgisaxs08_reference_2DDL_lattice.ima.gz similarity index 100% rename from Tests/FunctionalTests/TestCore/IsGISAXS08/isgisaxs08_reference_2DDL_lattice.ima.gz rename to Tests/ReferenceData/BornAgain/isgisaxs08_reference_2DDL_lattice.ima.gz diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS08/isgisaxs08_reference_2DDL_lattice2.ima.gz b/Tests/ReferenceData/BornAgain/isgisaxs08_reference_2DDL_lattice2.ima.gz similarity index 100% rename from Tests/FunctionalTests/TestCore/IsGISAXS08/isgisaxs08_reference_2DDL_lattice2.ima.gz rename to Tests/ReferenceData/BornAgain/isgisaxs08_reference_2DDL_lattice2.ima.gz diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS09/isgisaxs09_reference_pyramid_Z0.ima.gz b/Tests/ReferenceData/BornAgain/isgisaxs09_reference_pyramid_Z0.ima.gz similarity index 100% rename from Tests/FunctionalTests/TestCore/IsGISAXS09/isgisaxs09_reference_pyramid_Z0.ima.gz rename to Tests/ReferenceData/BornAgain/isgisaxs09_reference_pyramid_Z0.ima.gz diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS09/isgisaxs09_reference_pyramid_Z45.ima.gz b/Tests/ReferenceData/BornAgain/isgisaxs09_reference_pyramid_Z45.ima.gz similarity index 100% rename from Tests/FunctionalTests/TestCore/IsGISAXS09/isgisaxs09_reference_pyramid_Z45.ima.gz rename to Tests/ReferenceData/BornAgain/isgisaxs09_reference_pyramid_Z45.ima.gz diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS10/isgisaxs10_reference.ima.gz b/Tests/ReferenceData/BornAgain/isgisaxs10_reference.ima.gz similarity index 100% rename from Tests/FunctionalTests/TestCore/IsGISAXS10/isgisaxs10_reference.ima.gz rename to Tests/ReferenceData/BornAgain/isgisaxs10_reference.ima.gz diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS11/isgisaxs11_reference.ima.gz b/Tests/ReferenceData/BornAgain/isgisaxs11_reference.ima.gz similarity index 100% rename from Tests/FunctionalTests/TestCore/IsGISAXS11/isgisaxs11_reference.ima.gz rename to Tests/ReferenceData/BornAgain/isgisaxs11_reference.ima.gz diff --git a/Tests/FunctionalTests/TestCore/IsGISAXS15/isgisaxs15_reference.ima.gz b/Tests/ReferenceData/BornAgain/isgisaxs15_reference.ima.gz similarity index 100% rename from Tests/FunctionalTests/TestCore/IsGISAXS15/isgisaxs15_reference.ima.gz rename to Tests/ReferenceData/BornAgain/isgisaxs15_reference.ima.gz diff --git a/Tests/FunctionalTests/TestCore/MesoCrystal1/mesocrystal1_reference.txt.gz b/Tests/ReferenceData/BornAgain/mesocrystal1_reference.txt.gz similarity index 100% rename from Tests/FunctionalTests/TestCore/MesoCrystal1/mesocrystal1_reference.txt.gz rename to Tests/ReferenceData/BornAgain/mesocrystal1_reference.txt.gz diff --git a/Tests/ReferenceData/IsGISAXS/README b/Tests/ReferenceData/IsGISAXS/README new file mode 100644 index 00000000000..2f34976a8d8 --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/README @@ -0,0 +1,27 @@ +This folder contains example data from IsGISAXS for comparison with BornAgain + +In each subdirectory, one finds: +- one or multiple .inp files, containing IsGISAXS model description +- isgi_*.ima files with simulated intensity produced by IsGISAXS + +List of examples: +ex-1 Mixture of cylinders and prisms without interference. +ex-2 Two gaussian size cylinder distribution. +ex-3 Cylinder formfactor in BA and DWBA. +ex-4 1D and 2D paracrystal. +ex-5 1D paracrystal fit example. +ex-6 2D lattice with different disorders. +ex-7 Mixture of different particles defined in morphology file. +ex-8 2DDL paracrystal +ex-9 Rotated pyramids on top of substrate. +ex-10 Cylinders with interference on top of substrate. +ex-11 Core shell nano particles. +ex-12 Constrained fit example: mixture of two cylinder types +ex-13 Simulated annealing fit example. +ex-14 Layered spheres on graded interface. +ex-15 Size spacing correlation approximation + +Some notes: +-Since polarization (x-ray) is not yet included in BornAgain, this feature should be disabled in IsGISAXS by returning 1._wp from function PolFac in Reflectivity_mod.f90 +-IsGISAXS initializes the arrays of outgoing angles such that their sines are evenly spaced. 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--git a/Tests/ReferenceData/IsGISAXS/ex-1/isgi_2-types-of-islands-ewald.inp b/Tests/ReferenceData/IsGISAXS/ex-1/isgi_2-types-of-islands-ewald.inp new file mode 100644 index 00000000000..263970288cb --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-1/isgi_2-types-of-islands-ewald.inp @@ -0,0 +1,82 @@ +########################################## +# GISAXS SIMULATIONS : INPUT PARAMETERS +########################################### + +# Base filename +isgi_2-types-of-islands-ewald +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + DWBA DA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0. none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + -1 1 0 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -2 2 -2 2 0 0 100 100 1 +################################## Particle parameters ################################################# +# Number of different particle types +2 +# Particle type, Probability +cylinder 0.5 +prism3 0.5 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 + 0 0 0 +# H_uncoupled, W_uncoupled + T T + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 none 0.1 0.1 11 25 2 + 5 none 0.1 0.1 11 25 2 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 3 none 0.4 1 300 15 2 0 + 3 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Particle distribution : type + none +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 20 5 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. F + Xi(deg), Xi_distribution, SigmaXi(deg), Ximin(deg), Ximax(deg), nXi, xXi + 90 none 20 0. 240. 3 -2 + Domain sizes DL(nm), DL_distribution, SigmaDL/DL, DLmin(nm), DLmax(nm), nDL, XDL + 20000 20000 none 0.2 0.2 200 200 10000 10000 10 10 -2 -2 +# Imperfect lattice : Rod description, Rod shape, + rec_ellip cau cau + Correlation lenghts(nm), Rod orientation(deg) + 3000 1000 0 90 +# Paracrystal : Probability description + ellip + Disorder factors w(nm), DL-statistical distribution and rod orientation (deg) + 0.5 0.5 0.5 0.5 + cau cau cau cau + 0 90 0 90 +# Pattern : Regular pattern content, Number of particles per pattern + T 2 + Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1 + 0. 0. 0. 0. 0. + 0.869 0.5 0.05 0.05 0. + diff --git a/Tests/ReferenceData/IsGISAXS/ex-1/isgi_2-types-of-islands.inp b/Tests/ReferenceData/IsGISAXS/ex-1/isgi_2-types-of-islands.inp new file mode 100755 index 00000000000..d7d41e37be0 --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-1/isgi_2-types-of-islands.inp @@ -0,0 +1,82 @@ +########################################## +# GISAXS SIMULATIONS : INPUT PARAMETERS +########################################### + +# Base filename +isgi_2-types-of-particles +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + DWBA DA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0. none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + F +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + -1. 1 0. 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -2 2 -2 2 0 0 100 100 1 +################################## Particle parameters ################################################# +# Number of different particle types +2 +# Particle type, Probability +cylinder 0.5 +prism3 0.5 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 + 0 0 0 +# H_uncoupled, W_uncoupled + T T + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 none 0.1 0.1 11 25 2 + 5 none 0.1 0.1 11 25 2 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 3 none 0.4 1 300 15 2 0 + 3 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Particle distribution : type + none +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 20 5 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. F + Xi(deg), Xi_distribution, SigmaXi(deg), Ximin(deg), Ximax(deg), nXi, xXi + 90 none 20 0. 240. 3 -2 + Domain sizes DL(nm), DL_distribution, SigmaDL/DL, DLmin(nm), DLmax(nm), nDL, XDL + 20000 20000 none 0.2 0.2 200 200 10000 10000 10 10 -2 -2 +# Imperfect lattice : Rod description, Rod shape, + rec_ellip cau cau + Correlation lenghts(nm), Rod orientation(deg) + 3000 1000 0 90 +# Paracrystal : Probability description + ellip + Disorder factors w(nm), DL-statistical distribution and rod orientation (deg) + 0.5 0.5 0.5 0.5 + cau cau cau cau + 0 90 0 90 +# Pattern : Regular pattern content, Number of particles per pattern + T 2 + Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1 + 0. 0. 0. 0. 0. + 0.869 0.5 0.05 0.05 0. + diff --git a/Tests/ReferenceData/IsGISAXS/ex-10/isgi_para1dcyl.ima.gz b/Tests/ReferenceData/IsGISAXS/ex-10/isgi_para1dcyl.ima.gz new file mode 100644 index 0000000000000000000000000000000000000000..c979f35422af0c5dc1d1326b64c956d921702a9a GIT binary patch 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INPUT PARAMETERS +########################################### + +# Base filename +isgi_para1dcyl +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + DWBA LMA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 5.E-06 2.e-8 0. 6.E-05 2.e-8 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 5.E-05 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0. 2 0 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +1 +# Particle type, Probability +cylinder 1 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 +# H_uncoupled, W_uncoupled + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 none 0.25 0.1 11 150 6 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + 1DDL +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 20 7 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. F + Xi(deg), Xi_distribution, SigmaXi(deg), Ximin(deg), Ximax(deg), nXi, xXi + 0 gate 20 0. 240. 3 -2 + Domain sizes DL(nm), DL_distribution, SigmaDL/DL, DLmin(nm), DLmax(nm), nDL, XDL + 20000 20000 none 0.2 0.2 200 200 10000 10000 10 10 -2 -2 +# Imperfect lattice : Rod description, Rod shape, + rec_ellip cau cau + Correlation lenghts(nm), Rod orientation(deg) + 3000 1000 0 90 +# Paracrystal : Probability description + ellip + Disorder factors w(nm), DL-statistical distribution and rod orientation (deg) + 0.5 0.5 0.5 0.5 + cau cau cau cau + 0 90 0 90 +# Pattern : Regular pattern content, Number of particles per pattern + F 2 + Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1 + 0. 0. 0. 0. 0. + 0.5 0.5 0. 0. 0. + diff --git a/Tests/ReferenceData/IsGISAXS/ex-11/core_shell_qxqy.inp b/Tests/ReferenceData/IsGISAXS/ex-11/core_shell_qxqy.inp new file mode 100644 index 00000000000..def0d4700b5 --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-11/core_shell_qxqy.inp @@ -0,0 +1,74 @@ +########################################## +# GISAXS SIMULATIONS : INPUT PARAMETERS +########################################### + +# Base filename +core_shell_qxqy +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + BA LMA 0 100 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-05 2.e-8 0 1e-4 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0. 2 0 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +1 +# Particle type, Probability +parallelepiped 1 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 2 1 0 +# H_uncoupled, W_uncoupled + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 8 none 0.01 0.1 11 100 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + none +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 20 7 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. 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b/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.dat new file mode 100644 index 00000000000..32a93e1ca4a --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.dat @@ -0,0 +1,819 @@ +################################################################################################ +# Parallel cut at alphaf=0.2deg +# fit-example +# Weight, Scale factor, Shift factor + 1. 1. F 0. F + 0 1e5 0 1e5 + F F F F +# DeltaOmega(deg), DeltaOmega(deg) + 0. 0 +# Fitted, Sin(2Thetaf), Sin(Alphaf), Intensity, Error bars +T 8.74674e-05 0.00349065 23199.7 +T 0.000174935 0.00349065 23180.5 +T 0.000262402 0.00349065 23148.7 +T 0.00034987 0.00349065 23104.3 +T 0.000437337 0.00349065 23047.5 +T 0.000524805 0.00349065 22978.6 +T 0.000612272 0.00349065 22897.6 +T 0.000699739 0.00349065 22804.9 +T 0.000787207 0.00349065 22700.9 +T 0.000874674 0.00349065 22586 +T 0.000962142 0.00349065 22460.5 +T 0.00104961 0.00349065 22324.9 +T 0.00113708 0.00349065 22179.7 +T 0.00122454 0.00349065 22025.5 +T 0.00131201 0.00349065 21862.8 +T 0.00139948 0.00349065 21692.3 +T 0.00148695 0.00349065 21514.7 +T 0.00157441 0.00349065 21330.8 +T 0.00166188 0.00349065 21141.2 +T 0.00174935 0.00349065 20946.7 +T 0.00183682 0.00349065 20748.3 +T 0.00192428 0.00349065 20546.9 +T 0.00201175 0.00349065 20343.4 +T 0.00209922 0.00349065 20138.8 +T 0.00218669 0.00349065 19934.2 +T 0.00227415 0.00349065 19730.7 +T 0.00236162 0.00349065 19529.4 +T 0.00244909 0.00349065 19331.6 +T 0.00253656 0.00349065 19138.7 +T 0.00262402 0.00349065 18951.9 +T 0.00271149 0.00349065 18772.8 +T 0.00279896 0.00349065 18602.8 +T 0.00288643 0.00349065 18443.8 +T 0.00297389 0.00349065 18297.3 +T 0.00306136 0.00349065 18165.3 +T 0.00314883 0.00349065 18049.7 +T 0.00323629 0.00349065 17952.9 +T 0.00332376 0.00349065 17877.1 +T 0.00341123 0.00349065 17824.8 +T 0.0034987 0.00349065 17798.9 +T 0.00358616 0.00349065 17802.4 +T 0.00367363 0.00349065 17838.7 +T 0.0037611 0.00349065 17911.6 +T 0.00384857 0.00349065 18025.1 +T 0.00393603 0.00349065 18183.9 +T 0.0040235 0.00349065 18393.3 +T 0.00411097 0.00349065 18659.1 +T 0.00419844 0.00349065 18987.9 +T 0.0042859 0.00349065 19387.4 +T 0.00437337 0.00349065 19866.3 +T 0.00446084 0.00349065 20434.4 +T 0.00454831 0.00349065 21103.3 +T 0.00463577 0.00349065 21886 +T 0.00472324 0.00349065 22798 +T 0.00481071 0.00349065 23856.8 +T 0.00489818 0.00349065 25082.9 +T 0.00498564 0.00349065 26500 +T 0.00507311 0.00349065 28135 +T 0.00516058 0.00349065 30018.9 +T 0.00524805 0.00349065 32186.4 +T 0.00533551 0.00349065 34675.9 +T 0.00542298 0.00349065 37527.9 +T 0.00551045 0.00349065 40783 +T 0.00559792 0.00349065 44477.4 +T 0.00568538 0.00349065 48634.8 +T 0.00577285 0.00349065 53254.5 +T 0.00586032 0.00349065 58293.5 +T 0.00594779 0.00349065 63642.3 +T 0.00603525 0.00349065 69098.1 +T 0.00612272 0.00349065 74343.8 +T 0.00621019 0.00349065 78947.2 +T 0.00629766 0.00349065 82403 +T 0.00638512 0.00349065 84224.9 +T 0.00647259 0.00349065 84075.3 +T 0.00656006 0.00349065 81877.3 +T 0.00664753 0.00349065 77850.5 +T 0.00673499 0.00349065 72445.7 +T 0.00682246 0.00349065 66214.3 +T 0.00690993 0.00349065 59678.8 +T 0.0069974 0.00349065 53250 +T 0.00708486 0.00349065 47201.7 +T 0.00717233 0.00349065 41684.8 +T 0.0072598 0.00349065 36758.1 +T 0.00734727 0.00349065 32419.8 +T 0.00743473 0.00349065 28633.9 +T 0.0075222 0.00349065 25347.5 +T 0.00760967 0.00349065 22502.3 +T 0.00769714 0.00349065 20041.2 +T 0.0077846 0.00349065 17911.4 +T 0.00787207 0.00349065 16066.1 +T 0.00795954 0.00349065 14464.2 +T 0.00804701 0.00349065 13070.7 +T 0.00813447 0.00349065 11855.4 +T 0.00822194 0.00349065 10792.8 +T 0.00830941 0.00349065 9861.35 +T 0.00839687 0.00349065 9042.77 +T 0.00848434 0.00349065 8321.49 +T 0.00857181 0.00349065 7684.34 +T 0.00865927 0.00349065 7120.09 +T 0.00874674 0.00349065 6619.17 +T 0.00883421 0.00349065 6173.37 +T 0.00892168 0.00349065 5775.65 +T 0.00900914 0.00349065 5419.95 +T 0.00909661 0.00349065 5101.03 +T 0.00918408 0.00349065 4814.36 +T 0.00927154 0.00349065 4556 +T 0.00935901 0.00349065 4322.51 +T 0.00944648 0.00349065 4110.92 +T 0.00953394 0.00349065 3918.6 +T 0.00962141 0.00349065 3743.28 +T 0.00970888 0.00349065 3582.94 +T 0.00979635 0.00349065 3435.84 +T 0.00988381 0.00349065 3300.45 +T 0.00997128 0.00349065 3175.43 +T 0.0100587 0.00349065 3059.61 +T 0.0101462 0.00349065 2951.98 +T 0.0102337 0.00349065 2851.67 +T 0.0103211 0.00349065 2757.92 +T 0.0104086 0.00349065 2670.09 +T 0.0104961 0.00349065 2587.64 +T 0.0105835 0.00349065 2510.13 +T 0.010671 0.00349065 2437.2 +T 0.0107585 0.00349065 2368.53 +T 0.0108459 0.00349065 2303.91 +T 0.0109334 0.00349065 2243.17 +T 0.0110209 0.00349065 2186.17 +T 0.0111084 0.00349065 2132.84 +T 0.0111958 0.00349065 2083.11 +T 0.0112833 0.00349065 2036.95 +T 0.0113708 0.00349065 1994.34 +T 0.0114582 0.00349065 1955.26 +T 0.0115457 0.00349065 1919.71 +T 0.0116332 0.00349065 1887.64 +T 0.0117206 0.00349065 1859.02 +T 0.0118081 0.00349065 1833.76 +T 0.0118956 0.00349065 1811.78 +T 0.011983 0.00349065 1792.95 +T 0.0120705 0.00349065 1777.09 +T 0.012158 0.00349065 1764.03 +T 0.0122454 0.00349065 1753.54 +T 0.0123329 0.00349065 1745.36 +T 0.0124204 0.00349065 1739.23 +T 0.0125078 0.00349065 1734.86 +T 0.0125953 0.00349065 1731.95 +T 0.0126828 0.00349065 1730.2 +T 0.0127702 0.00349065 1729.31 +T 0.0128577 0.00349065 1728.99 +T 0.0129452 0.00349065 1728.96 +T 0.0130326 0.00349065 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0.0158316 0.00349065 1324.25 +T 0.015919 0.00349065 1303.59 +T 0.0160065 0.00349065 1282.91 +T 0.016094 0.00349065 1262.23 +T 0.0161814 0.00349065 1241.57 +T 0.0162689 0.00349065 1220.97 +T 0.0163564 0.00349065 1200.42 +T 0.0164438 0.00349065 1179.97 +T 0.0165313 0.00349065 1159.61 +T 0.0166188 0.00349065 1139.37 +T 0.0167063 0.00349065 1119.27 +T 0.0167937 0.00349065 1099.32 +T 0.0168812 0.00349065 1079.53 +T 0.0169687 0.00349065 1059.93 +T 0.0170561 0.00349065 1040.52 +T 0.0171436 0.00349065 1021.32 +T 0.0172311 0.00349065 1002.34 +T 0.0173185 0.00349065 983.608 +T 0.017406 0.00349065 965.125 +T 0.0174935 0.00349065 946.907 +T 0.0175809 0.00349065 928.968 +T 0.0176684 0.00349065 911.317 +T 0.0177559 0.00349065 893.97 +T 0.0178433 0.00349065 876.935 +T 0.0179308 0.00349065 860.221 +T 0.0180183 0.00349065 843.839 +T 0.0181057 0.00349065 827.797 +T 0.0181932 0.00349065 812.102 +T 0.0182807 0.00349065 796.76 +T 0.0183681 0.00349065 781.776 +T 0.0184556 0.00349065 767.154 +T 0.0185431 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+################################################################################################ diff --git a/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.fit b/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.fit new file mode 100644 index 00000000000..61271bc75cf --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.fit @@ -0,0 +1,129 @@ +########################################### +# GISAXS FIT : FIT PARAMETERS +########################################### + +# Cuts : Number of cuts, Number of points per cut, Fit type, Error Bar, Epsilon for standard errors, Number of cycles + 2 100 0 1 0.08 10 +# Scale and shift factor : A LA S LS + 1.E+05 T 10 T + 1e4 2e5 2 20 + F F F F +# Reciprocal space origin : St(deg) LSt Sa(deg) LSa + 0.0 F 0.0 F + 0 0 0 0 + F F F F +############################ Framework and beam parameters ############################################## +# Beam Wavelenght : Lambda (nm), Sig_Wl + F F + 0 0 0 0 + F F F F +# Alpha_i,2Theta_i : Alpha_i, Sig_Ai, 2Theta_i, Sig_Ti + F F F F + 0 0 0 0 0 0 0 0 + F F F F F F F F +# Substrate : n_delta_S, n_beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + F F F F F F + 0 0 0 0 0 0 0 0 0 0 0 0 + F F F F F F F F F F F F +# Particle : n-delta_I, n-beta_I, Depth, n-delta_SH, n-beta_SH + F F F F F + 0 0 0 0 0 0 0 0 0 0 + F F F F F F F F F F +################################## Particle parameters ################################################# +# Probability of particle type + T + 0 1 + T T + T + 0 1 + T T +# Fixed geometrical parameters : Base angle, Height ratio, Flattening, FS-radii/R + F F F F F + 0 0 0 0 0 0 0 0 0 0 + F F F F F F F F F F + F F F F F + 0 0 0 0 0 0 0 0 0 0 + F F F F F F F F F F +# Shell thicknesses : dR, dH, dW + F F F + 0 0 0 0 0 0 + F F F F F F + F F F + 0 0 0 0 0 0 + F F F F F F +# Size of particle : Radius(nm), SigmaR/R + T T + 0 10 0 1 + F F F F + T T + 0 10 0 1 + F F F F +# Heigth apect ratio : Height/R, SigmaH/H, rho_H + T F F + 0 10 0 0 0 0 + F F F F F F + T F F + 0 10 0 0 0 0 + F F F F F F +# Width apect ratio : Width/R, SigmaW/W, rho_W + F F F + 0 0 0 0 0 0 + F F F F F F + F F F + 0 0 0 0 0 0 + F F F F F F +# Orientation of particle : Zeta(deg), SigmaZ(deg) + F F + 0 0 0 0 + F F F F + F F + 0 0 0 0 + F F F F +#################################### Lattice parameters ################################################# +# Interference function : Peak position D, w, Eta_voigt, Size-Distance coupling, Cut-off + T T F F F + 0 50 0 10 0 0 0 0 0 0 + F F F F F F F F F F +# Pair correlation function : Density, D1, HC coverage, CxR + F F F F + 0 0 0 0 0 0 0 1 + F F F F F F T T +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg) + F F F + 0 0 0 0 0 0 + F F F F F F + Xi(deg), sigmaXi(deg) + F F + 0 0 0 0 + F F F F + Domain sizes DL(nm), SigmaDL/DL + F F F F + 0 0 0 0 0 0 0 0 + F F F F F F F F +# Imperfect lattice : Correlation lenghts (nm), Rod orientation(deg) + F F F F + 0 0 0 0 0 0 0 0 + F F F F F F F F +# Paracrystal : Disorder factors w/L and Rod orientation (deg) + F F F F + 0 0 0 0 0 0 0 0 + F F F F F F F F + F F F F + 0 0 0 0 0 0 0 0 + F F F F F F F F +# Pattern : Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1 + F F F F F + 0 0 0 0 0 0 0 0 0 0 + F F F F F F F F F F + F F F F F + 0 0 0 0 0 0 0 0 0 0 + F F F F F F F F F F + + + + + + + + + diff --git a/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.ima b/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.ima new file mode 100644 index 00000000000..cf2f785f6ae --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.ima @@ -0,0 +1,100 @@ + 2.7555757744E-29 4.0897532184E+02 1.6392616667E+03 3.7105120695E+03 6.6929860381E+03 1.0802308585E+04 1.6686128741E+04 2.6495252908E+04 4.9649290817E+04 1.7026787542E+05 7.5876162233E+06 4.3025705232E+04 1.3376891771E+04 8.0480008590E+03 6.1848957854E+03 5.2889756027E+03 4.7667032202E+03 4.4200243611E+03 4.1673658030E+03 3.9698952958E+03 3.8070650480E+03 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1.5406525947E-01 1.8139389859E-01 2.1032847094E-01 diff --git a/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.inp b/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.inp new file mode 100755 index 00000000000..e0f9c6dc2c7 --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.inp @@ -0,0 +1,82 @@ +########################################## +# GISAXS SIMULATIONS : INPUT PARAMETERS +########################################### + +# Base filename +isgi_fitconstraints +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + DWBA DA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0. 2 0 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +2 +# Particle type, Probability +cylinder 0.4 +cylinder 0.6 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 + 0 0 0 +# H_uncoupled, W_uncoupled + T T + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 4 gaussian 0.2 0.1 11 20 4 + 4 gaussian 0.2 0.1 11 20 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 0.8 none 0.1 0.1 11 25 2 0 + 0.8 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + 1DDL +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 12 6 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. F + Xi(deg), Xi_distribution, SigmaXi(deg), Ximin(deg), Ximax(deg), nXi, xXi + 0 gate 20 0. 240. 3 -2 + Domain sizes DL(nm), DL_distribution, SigmaDL/DL, DLmin(nm), DLmax(nm), nDL, XDL + 20000 20000 none 0.2 0.2 200 200 10000 10000 10 10 -2 -2 +# Imperfect lattice : Rod description, Rod shape, + rec_ellip cau cau + Correlation lenghts(nm), Rod orientation(deg) + 3000 1000 0 90 +# Paracrystal : Probability description + ellip + Disorder factors w(nm), DL-statistical distribution and rod orientation (deg) + 0.5 0.5 0.5 0.5 + cau cau cau cau + 0 90 0 90 +# Pattern : Regular pattern content, Number of particles per pattern + F 2 + Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1 + 0. 0. 0. 0. 0. + 0.5 0.5 0. 0. 0. + diff --git a/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.ki2 b/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.ki2 new file mode 100644 index 00000000000..6ea7819c1fc --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.ki2 @@ -0,0 +1,1319 @@ +================================================== +Number of cuts : 2 +Number of points per cut : 100 +Number of fitted parameters : 12 +Number of independent parameters : 12 +Excluded area in cut( 1) : F +Excluded area in cut( 2) : F + 1 1 # Global scale factor : 1.00000E+05 + 2 2 # Global shift factor : 1.00000E+01 + 3 3 # ( 1) Particle probability : 4.00000E-01 + Activated lower bound : 0.00000E+00 + Activated upper bound : 1.00000E+00 + 4 4 # ( 1) Particle radius (nm) : 4.00000E+00 + 5 5 # ( 1) Dispersion of radius: 2.00000E-01 + 6 6 # ( 1) Height aspect ratio : 8.00000E-01 + 7 7 # ( 2) Particle probability : 6.00000E-01 + Activated lower bound : 0.00000E+00 + Activated upper bound : 1.00000E+00 + 8 8 # ( 2) Particle radius (nm) : 4.00000E+00 + 9 9 # ( 2) Dispersion of radius: 2.00000E-01 + 10 10 # ( 2) Height aspect ratio : 8.00000E-01 + 11 11 # D (nm) : 1.20000E+01 + 12 12 # w (nm) : 6.00000E+00 + +================================================== +Iteration # = 0 +Cycle duration (sec) = 1.12500E+00 +Lambda = 1.00000E-04 +Best Chi2 so far = 1.87551E+01 +Current Chi2 = 1.87551E+01 +Chi2( 1) = 1.76985E+00 +Chi2( 2) = 1.69853E+01 +================================================== + 1 1 # Global scale factor : 3.78601E+04 + 2 2 # Global shift factor : 9.23136E+01 + 3 3 # ( 1) Particle probability : 3.46278E-01 + 4 4 # ( 1) Particle radius (nm) : 4.03737E+00 + 5 5 # ( 1) Dispersion of radius: 2.55529E-01 + 6 6 # ( 1) Height aspect ratio : 8.56620E-01 + 7 7 # ( 2) Particle probability : 5.46277E-01 + 8 8 # ( 2) Particle radius (nm) : 4.02646E+00 + 9 9 # ( 2) Dispersion of radius: 2.37009E-01 + 10 10 # ( 2) Height aspect ratio : 8.38280E-01 + 11 11 # D (nm) : 1.36273E+01 + 12 12 # w (nm) : 5.15502E+00 + +================================================== +Iteration # = 1 +Cycle duration (sec) = 6.25000E-02 +Lambda = 5.00000E-03 +Best Chi2 so far = 1.87551E+01 +Current Chi2 = 3.55847E+01 +Chi2( 1) = 1.67240E+01 +Chi2( 2) = 1.88607E+01 +================================================== + 1 1 # Global scale factor : 3.78601E+04 + 2 2 # Global shift factor : 9.23136E+01 + 3 3 # ( 1) Particle probability : 3.46278E-01 + 4 4 # ( 1) Particle radius (nm) : 4.03737E+00 + 5 5 # ( 1) Dispersion of radius: 2.55529E-01 + 6 6 # ( 1) Height aspect ratio : 8.56620E-01 + 7 7 # ( 2) Particle probability : 5.46277E-01 + 8 8 # ( 2) Particle radius (nm) : 4.02646E+00 + 9 9 # ( 2) Dispersion of radius: 2.37009E-01 + 10 10 # ( 2) Height aspect ratio : 8.38280E-01 + 11 11 # D (nm) : 1.36273E+01 + 12 12 # w (nm) : 5.15502E+00 + +================================================== +Iteration # = 2 +Cycle duration (sec) = 6.25000E-02 +Lambda = 2.50000E-01 +Best Chi2 so far = 1.87551E+01 +Current Chi2 = 2.45577E+01 +Chi2( 1) = 9.20369E+00 +Chi2( 2) = 1.53540E+01 +================================================== + 1 1 # Global scale factor : 3.78601E+04 + 2 2 # Global shift factor : 9.23136E+01 + 3 3 # ( 1) Particle probability : 3.46278E-01 + 4 4 # ( 1) Particle radius (nm) : 4.03737E+00 + 5 5 # ( 1) Dispersion of radius: 2.55529E-01 + 6 6 # ( 1) Height aspect ratio : 8.56620E-01 + 7 7 # ( 2) Particle probability : 5.46277E-01 + 8 8 # ( 2) Particle radius (nm) : 4.02646E+00 + 9 9 # ( 2) Dispersion of radius: 2.37009E-01 + 10 10 # ( 2) Height aspect ratio : 8.38280E-01 + 11 11 # D (nm) : 1.36273E+01 + 12 12 # w (nm) : 5.15502E+00 + +================================================== +Iteration # = 3 +Cycle duration (sec) = 5.93750E-01 +Lambda = 2.50000E-02 +Best Chi2 so far = 8.68930E+00 +Current Chi2 = 8.68930E+00 +Chi2( 1) = 9.61891E-01 +Chi2( 2) = 7.72741E+00 +================================================== + 1 1 # Global scale factor : 3.88803E+04 + 2 2 # Global shift factor : 8.81260E+01 + 3 3 # ( 1) Particle probability : 4.63171E-01 + 4 4 # ( 1) Particle radius (nm) : 4.39393E+00 + 5 5 # ( 1) Dispersion of radius: 3.11604E-01 + 6 6 # ( 1) Height aspect ratio : 9.45405E-01 + 7 7 # ( 2) Particle probability : 6.13732E-01 + 8 8 # ( 2) Particle radius (nm) : 4.19284E+00 + 9 9 # ( 2) Dispersion of radius: 2.90385E-01 + 10 10 # ( 2) Height aspect ratio : 8.76816E-01 + 11 11 # D (nm) : 1.38183E+01 + 12 12 # w (nm) : 4.75092E+00 + +================================================== +Iteration # = 4 +Cycle duration (sec) = 7.81250E-02 +Lambda = 1.25000E+00 +Best Chi2 so far = 8.68930E+00 +Current Chi2 = 2.02926E+01 +Chi2( 1) = 6.23632E+00 +Chi2( 2) = 1.40563E+01 +================================================== + 1 1 # Global scale factor : 3.88803E+04 + 2 2 # Global shift factor : 8.81260E+01 + 3 3 # ( 1) Particle probability : 4.63171E-01 + 4 4 # ( 1) Particle radius (nm) : 4.39393E+00 + 5 5 # ( 1) Dispersion of radius: 3.11604E-01 + 6 6 # ( 1) Height aspect ratio : 9.45405E-01 + 7 7 # ( 2) Particle probability : 6.13732E-01 + 8 8 # ( 2) Particle radius (nm) : 4.19284E+00 + 9 9 # ( 2) Dispersion of radius: 2.90385E-01 + 10 10 # ( 2) Height aspect ratio : 8.76816E-01 + 11 11 # D (nm) : 1.38183E+01 + 12 12 # w (nm) : 4.75092E+00 + +================================================== +Iteration # = 5 +Cycle duration (sec) = 5.62500E-01 +Lambda = 1.25000E-01 +Best Chi2 so far = 7.35053E+00 +Current Chi2 = 7.35053E+00 +Chi2( 1) = 8.79444E-01 +Chi2( 2) = 6.47109E+00 +================================================== + 1 1 # Global scale factor : 4.18646E+04 + 2 2 # Global shift factor : 8.59068E+01 + 3 3 # ( 1) Particle probability : 4.94570E-01 + 4 4 # ( 1) Particle radius (nm) : 4.55662E+00 + 5 5 # ( 1) Dispersion of radius: 3.01675E-01 + 6 6 # ( 1) Height aspect ratio : 9.92086E-01 + 7 7 # ( 2) Particle probability : 6.16901E-01 + 8 8 # ( 2) Particle radius (nm) : 4.26598E+00 + 9 9 # ( 2) Dispersion of radius: 2.92565E-01 + 10 10 # ( 2) Height aspect ratio : 8.89964E-01 + 11 11 # D (nm) : 1.39177E+01 + 12 12 # w (nm) : 4.66638E+00 + +================================================== +Iteration # = 6 +Cycle duration (sec) = 5.62500E-01 +Lambda = 1.25000E-02 +Best Chi2 so far = 6.21495E+00 +Current Chi2 = 6.21495E+00 +Chi2( 1) = 1.34216E+00 +Chi2( 2) = 4.87279E+00 +================================================== + 1 1 # Global scale factor : 7.13956E+04 + 2 2 # Global shift factor : 5.50672E+01 + 3 3 # ( 1) Particle probability : 5.52762E-01 + 4 4 # ( 1) Particle radius (nm) : 5.16843E+00 + 5 5 # ( 1) Dispersion of radius: 2.41093E-01 + 6 6 # ( 1) Height aspect ratio : 1.13799E+00 + 7 7 # ( 2) Particle probability : 5.95281E-01 + 8 8 # ( 2) Particle radius (nm) : 4.46290E+00 + 9 9 # ( 2) Dispersion of radius: 2.93728E-01 + 10 10 # ( 2) Height aspect ratio : 8.84786E-01 + 11 11 # D (nm) : 1.58041E+01 + 12 12 # w (nm) : 3.45322E+00 + +================================================== +Iteration # = 7 +Cycle duration (sec) = 5.78125E-01 +Lambda = 1.25000E-03 +Best Chi2 so far = 4.47702E+00 +Current Chi2 = 4.47702E+00 +Chi2( 1) = 3.65099E+00 +Chi2( 2) = 8.26024E-01 +================================================== + 1 1 # Global scale factor : 1.35852E+05 + 2 2 # Global shift factor : 1.18732E+01 + 3 3 # ( 1) Particle probability : 5.37992E-01 + 4 4 # ( 1) Particle radius (nm) : 4.91099E+00 + 5 5 # ( 1) Dispersion of radius: 1.29231E-01 + 6 6 # ( 1) Height aspect ratio : 9.65897E-01 + 7 7 # ( 2) Particle probability : 3.34293E-01 + 8 8 # ( 2) Particle radius (nm) : 4.92140E+00 + 9 9 # ( 2) Dispersion of radius: 2.36286E-01 + 10 10 # ( 2) Height aspect ratio : 9.81356E-01 + 11 11 # D (nm) : 1.45266E+01 + 12 12 # w (nm) : 3.04020E+00 + +================================================== +Iteration # = 8 +Cycle duration (sec) = 5.78125E-01 +Lambda = 1.25000E-04 +Best Chi2 so far = 4.00779E-01 +Current Chi2 = 4.00779E-01 +Chi2( 1) = 8.07307E-02 +Chi2( 2) = 3.20049E-01 +================================================== + 1 1 # Global scale factor : 1.31899E+05 + 2 2 # Global shift factor : -3.95830E-01 + 3 3 # ( 1) Particle probability : 5.68995E-01 + 4 4 # ( 1) Particle radius (nm) : 4.91068E+00 + 5 5 # ( 1) Dispersion of radius: 1.53513E-01 + 6 6 # ( 1) Height aspect ratio : 9.41486E-01 + 7 7 # ( 2) Particle probability : 4.21812E-01 + 8 8 # ( 2) Particle radius (nm) : 5.21691E+00 + 9 9 # ( 2) Dispersion of radius: 2.20875E-01 + 10 10 # ( 2) Height aspect ratio : 1.06666E+00 + 11 11 # D (nm) : 1.49247E+01 + 12 12 # w (nm) : 3.09173E+00 + +================================================== +Iteration # = 9 +Cycle duration (sec) = 5.78125E-01 +Lambda = 1.25000E-05 +Best Chi2 so far = 2.33665E-02 +Current Chi2 = 2.33665E-02 +Chi2( 1) = 2.83621E-03 +Chi2( 2) = 2.05303E-02 +================================================== + 1 1 # Global scale factor : 1.31728E+05 + 2 2 # Global shift factor : 5.90612E-01 + 3 3 # ( 1) Particle probability : 6.60819E-01 + 4 4 # ( 1) Particle radius (nm) : 4.92536E+00 + 5 5 # ( 1) Dispersion of radius: 1.86101E-01 + 6 6 # ( 1) Height aspect ratio : 9.84164E-01 + 7 7 # ( 2) Particle probability : 3.44720E-01 + 8 8 # ( 2) Particle radius (nm) : 5.26120E+00 + 9 9 # ( 2) Dispersion of radius: 2.16915E-01 + 10 10 # ( 2) Height aspect ratio : 1.00898E+00 + 11 11 # D (nm) : 1.49763E+01 + 12 12 # w (nm) : 3.02653E+00 + +================================================== +Iteration # = 10 +Cycle duration (sec) = 6.25000E-02 +Lambda = 6.25000E-04 +Best Chi2 so far = 2.33665E-02 +Current Chi2 = 3.38691E-02 +Chi2( 1) = 1.43168E-03 +Chi2( 2) = 3.24374E-02 +================================================== + 1 1 # Global scale factor : 1.31728E+05 + 2 2 # Global shift factor : 5.90612E-01 + 3 3 # ( 1) Particle probability : 6.60819E-01 + 4 4 # ( 1) Particle radius (nm) : 4.92536E+00 + 5 5 # ( 1) Dispersion of radius: 1.86101E-01 + 6 6 # ( 1) Height aspect ratio : 9.84164E-01 + 7 7 # ( 2) Particle probability : 3.44720E-01 + 8 8 # ( 2) Particle radius (nm) : 5.26120E+00 + 9 9 # ( 2) Dispersion of radius: 2.16915E-01 + 10 10 # ( 2) Height aspect ratio : 1.00898E+00 + 11 11 # D (nm) : 1.49763E+01 + 12 12 # w (nm) : 3.02653E+00 + +================================================== +Iteration # = 11 +Cycle duration (sec) = 6.40625E-01 +Lambda = 6.25000E-05 +Best Chi2 so far = 2.27172E-03 +Current Chi2 = 2.27172E-03 +Chi2( 1) = 4.45512E-04 +Chi2( 2) = 1.82621E-03 +================================================== + 1 1 # Global scale factor : 1.31083E+05 + 2 2 # Global shift factor : 1.06347E-01 + 3 3 # ( 1) Particle probability : 6.54787E-01 + 4 4 # ( 1) Particle radius (nm) : 4.94407E+00 + 5 5 # ( 1) Dispersion of radius: 1.90080E-01 + 6 6 # ( 1) Height aspect ratio : 9.89113E-01 + 7 7 # ( 2) Particle probability : 3.50232E-01 + 8 8 # ( 2) Particle radius (nm) : 5.18450E+00 + 9 9 # ( 2) Dispersion of radius: 2.11598E-01 + 10 10 # ( 2) Height aspect ratio : 9.89641E-01 + 11 11 # D (nm) : 1.49679E+01 + 12 12 # w (nm) : 3.03311E+00 + +================================================== +Iteration # = 12 +Cycle duration (sec) = 5.78125E-01 +Lambda = 6.25000E-06 +Best Chi2 so far = 9.63377E-04 +Current Chi2 = 9.63377E-04 +Chi2( 1) = 3.27146E-04 +Chi2( 2) = 6.36231E-04 +================================================== + 1 1 # Global scale factor : 1.31143E+05 + 2 2 # Global shift factor : -6.84983E-02 + 3 3 # ( 1) Particle probability : 6.35084E-01 + 4 4 # ( 1) Particle radius (nm) : 4.93766E+00 + 5 5 # ( 1) Dispersion of radius: 1.91575E-01 + 6 6 # ( 1) Height aspect ratio : 9.96736E-01 + 7 7 # ( 2) Particle probability : 3.69896E-01 + 8 8 # ( 2) Particle radius (nm) : 5.18766E+00 + 9 9 # ( 2) Dispersion of radius: 2.06599E-01 + 10 10 # ( 2) Height aspect ratio : 9.78283E-01 + 11 11 # D (nm) : 1.49683E+01 + 12 12 # w (nm) : 3.03330E+00 + +================================================== +Iteration # = 13 +Cycle duration (sec) = 6.09375E-01 +Lambda = 6.25000E-07 +Best Chi2 so far = 9.04840E-04 +Current Chi2 = 9.04840E-04 +Chi2( 1) = 3.27463E-04 +Chi2( 2) = 5.77377E-04 +================================================== + 1 1 # Global scale factor : 1.31164E+05 + 2 2 # Global shift factor : -7.47430E-02 + 3 3 # ( 1) Particle probability : 5.50463E-01 + 4 4 # ( 1) Particle radius (nm) : 4.91162E+00 + 5 5 # ( 1) Dispersion of radius: 1.90914E-01 + 6 6 # ( 1) Height aspect ratio : 1.00089E+00 + 7 7 # ( 2) Particle probability : 4.54302E-01 + 8 8 # ( 2) Particle radius (nm) : 5.17680E+00 + 9 9 # ( 2) Dispersion of radius: 2.03656E-01 + 10 10 # ( 2) Height aspect ratio : 9.76461E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 14 +Cycle duration (sec) = 6.25000E-02 +Lambda = 3.12500E-05 +Best Chi2 so far = 9.04840E-04 +Current Chi2 = 1.60638E-01 +Chi2( 1) = 1.59564E-01 +Chi2( 2) = 1.07398E-03 +================================================== + 1 1 # Global scale factor : 1.31164E+05 + 2 2 # Global shift factor : -7.47430E-02 + 3 3 # ( 1) Particle probability : 5.50463E-01 + 4 4 # ( 1) Particle radius (nm) : 4.91162E+00 + 5 5 # ( 1) Dispersion of radius: 1.90914E-01 + 6 6 # ( 1) Height aspect ratio : 1.00089E+00 + 7 7 # ( 2) Particle probability : 4.54302E-01 + 8 8 # ( 2) Particle radius (nm) : 5.17680E+00 + 9 9 # ( 2) Dispersion of radius: 2.03656E-01 + 10 10 # ( 2) Height aspect ratio : 9.76461E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 15 +Cycle duration (sec) = 6.09375E-01 +Lambda = 3.12500E-06 +Best Chi2 so far = 8.78262E-04 +Current Chi2 = 8.78262E-04 +Chi2( 1) = 3.29313E-04 +Chi2( 2) = 5.48949E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.03994E-02 + 3 3 # ( 1) Particle probability : 5.36639E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90827E+00 + 5 5 # ( 1) Dispersion of radius: 1.90684E-01 + 6 6 # ( 1) Height aspect ratio : 1.00191E+00 + 7 7 # ( 2) Particle probability : 4.68199E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16912E+00 + 9 9 # ( 2) Dispersion of radius: 2.03990E-01 + 10 10 # ( 2) Height aspect ratio : 9.77279E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03316E+00 + +================================================== +Iteration # = 16 +Cycle duration (sec) = 4.68750E-02 +Lambda = 1.56250E-04 +Best Chi2 so far = 8.78262E-04 +Current Chi2 = 9.35034E-04 +Chi2( 1) = 3.73197E-04 +Chi2( 2) = 5.61838E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.03994E-02 + 3 3 # ( 1) Particle probability : 5.36639E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90827E+00 + 5 5 # ( 1) Dispersion of radius: 1.90684E-01 + 6 6 # ( 1) Height aspect ratio : 1.00191E+00 + 7 7 # ( 2) Particle probability : 4.68199E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16912E+00 + 9 9 # ( 2) Dispersion of radius: 2.03990E-01 + 10 10 # ( 2) Height aspect ratio : 9.77279E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03316E+00 + +================================================== +Iteration # = 17 +Cycle duration (sec) = 6.87500E-01 +Lambda = 1.56250E-05 +Best Chi2 so far = 8.77715E-04 +Current Chi2 = 8.77715E-04 +Chi2( 1) = 3.29054E-04 +Chi2( 2) = 5.48661E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.06775E-02 + 3 3 # ( 1) Particle probability : 5.34054E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90800E+00 + 5 5 # ( 1) Dispersion of radius: 1.90653E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70780E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16802E+00 + 9 9 # ( 2) Dispersion of radius: 2.03911E-01 + 10 10 # ( 2) Height aspect ratio : 9.77404E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 18 +Cycle duration (sec) = 6.25000E-02 +Lambda = 7.81250E-04 +Best Chi2 so far = 8.77715E-04 +Current Chi2 = 8.77955E-04 +Chi2( 1) = 3.29622E-04 +Chi2( 2) = 5.48333E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.06775E-02 + 3 3 # ( 1) Particle probability : 5.34054E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90800E+00 + 5 5 # ( 1) Dispersion of radius: 1.90653E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70780E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16802E+00 + 9 9 # ( 2) Dispersion of radius: 2.03911E-01 + 10 10 # ( 2) Height aspect ratio : 9.77404E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 19 +Cycle duration (sec) = 6.25000E-02 +Lambda = 3.90625E-02 +Best Chi2 so far = 8.77715E-04 +Current Chi2 = 8.77716E-04 +Chi2( 1) = 3.29088E-04 +Chi2( 2) = 5.48628E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.06775E-02 + 3 3 # ( 1) Particle probability : 5.34054E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90800E+00 + 5 5 # ( 1) Dispersion of radius: 1.90653E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70780E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16802E+00 + 9 9 # ( 2) Dispersion of radius: 2.03911E-01 + 10 10 # ( 2) Height aspect ratio : 9.77404E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 20 +Cycle duration (sec) = 6.25000E-02 +Lambda = 1.95312E+00 +Best Chi2 so far = 8.77715E-04 +Current Chi2 = 8.77720E-04 +Chi2( 1) = 3.29112E-04 +Chi2( 2) = 5.48607E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.06775E-02 + 3 3 # ( 1) Particle probability : 5.34054E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90800E+00 + 5 5 # ( 1) Dispersion of radius: 1.90653E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70780E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16802E+00 + 9 9 # ( 2) Dispersion of radius: 2.03911E-01 + 10 10 # ( 2) Height aspect ratio : 9.77404E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 21 +Cycle duration (sec) = 6.09375E-01 +Lambda = 1.95312E-01 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29082E-04 +Chi2( 2) = 5.48630E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.08380E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90800E+00 + 5 5 # ( 1) Dispersion of radius: 1.90652E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70781E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16802E+00 + 9 9 # ( 2) Dispersion of radius: 2.03910E-01 + 10 10 # ( 2) Height aspect ratio : 9.77403E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 22 +Cycle duration (sec) = 6.25000E-02 +Lambda = 9.76562E+00 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77713E-04 +Chi2( 1) = 3.29102E-04 +Chi2( 2) = 5.48612E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.08380E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90800E+00 + 5 5 # ( 1) Dispersion of radius: 1.90652E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70781E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16802E+00 + 9 9 # ( 2) Dispersion of radius: 2.03910E-01 + 10 10 # ( 2) Height aspect ratio : 9.77403E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 23 +Cycle duration (sec) = 5.93750E-01 +Lambda = 9.76562E-01 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29085E-04 +Chi2( 2) = 5.48628E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.08526E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90800E+00 + 5 5 # ( 1) Dispersion of radius: 1.90652E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70781E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16802E+00 + 9 9 # ( 2) Dispersion of radius: 2.03909E-01 + 10 10 # ( 2) Height aspect ratio : 9.77403E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 24 +Cycle duration (sec) = 5.78125E-01 +Lambda = 9.76563E-02 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29084E-04 +Chi2( 2) = 5.48628E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09185E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90800E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70782E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03909E-01 + 10 10 # ( 2) Height aspect ratio : 9.77403E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 25 +Cycle duration (sec) = 4.68750E-02 +Lambda = 4.88281E+00 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77716E-04 +Chi2( 1) = 3.29113E-04 +Chi2( 2) = 5.48603E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09185E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90800E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70782E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03909E-01 + 10 10 # ( 2) Height aspect ratio : 9.77403E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 26 +Cycle duration (sec) = 6.56250E-01 +Lambda = 4.88281E-01 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29084E-04 +Chi2( 2) = 5.48628E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09343E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90800E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70782E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03909E-01 + 10 10 # ( 2) Height aspect ratio : 9.77403E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 27 +Cycle duration (sec) = 6.25000E-02 +Lambda = 2.44141E+01 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29097E-04 +Chi2( 2) = 5.48615E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09343E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90800E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70782E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03909E-01 + 10 10 # ( 2) Height aspect ratio : 9.77403E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 28 +Cycle duration (sec) = 5.78125E-01 +Lambda = 2.44141E+00 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29084E-04 +Chi2( 2) = 5.48628E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09376E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90800E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70782E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03909E-01 + 10 10 # ( 2) Height aspect ratio : 9.77403E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 29 +Cycle duration (sec) = 5.62500E-01 +Lambda = 2.44141E-01 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29086E-04 +Chi2( 2) = 5.48626E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09762E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90800E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77403E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 30 +Cycle duration (sec) = 6.25000E-02 +Lambda = 1.22070E+01 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77713E-04 +Chi2( 1) = 3.29108E-04 +Chi2( 2) = 5.48606E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09762E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90800E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77403E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 31 +Cycle duration (sec) = 5.62500E-01 +Lambda = 1.22070E+00 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29086E-04 +Chi2( 2) = 5.48625E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09844E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77403E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 32 +Cycle duration (sec) = 4.68750E-02 +Lambda = 6.10352E+01 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29093E-04 +Chi2( 2) = 5.48619E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09844E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77403E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 33 +Cycle duration (sec) = 5.62500E-01 +Lambda = 6.10352E+00 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29086E-04 +Chi2( 2) = 5.48625E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09860E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77403E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 34 +Cycle duration (sec) = 6.25000E-02 +Lambda = 3.05176E+02 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29088E-04 +Chi2( 2) = 5.48624E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09860E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77403E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 35 +Cycle duration (sec) = 5.62500E-01 +Lambda = 3.05176E+01 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29086E-04 +Chi2( 2) = 5.48625E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09864E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77403E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 36 +Cycle duration (sec) = 5.62500E-01 +Lambda = 3.05176E+00 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29087E-04 +Chi2( 2) = 5.48625E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09897E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77402E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 37 +Cycle duration (sec) = 6.25000E-02 +Lambda = 1.52588E+02 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29089E-04 +Chi2( 2) = 5.48622E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09897E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77402E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 38 +Cycle duration (sec) = 5.46875E-01 +Lambda = 1.52588E+01 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29087E-04 +Chi2( 2) = 5.48625E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09904E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77402E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 39 +Cycle duration (sec) = 5.62500E-01 +Lambda = 1.52588E+00 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29087E-04 +Chi2( 2) = 5.48624E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09972E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77402E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 40 +Cycle duration (sec) = 6.25000E-02 +Lambda = 7.62939E+01 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29093E-04 +Chi2( 2) = 5.48619E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09972E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77402E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 41 +Cycle duration (sec) = 5.46875E-01 +Lambda = 7.62939E+00 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29087E-04 +Chi2( 2) = 5.48624E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09986E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77402E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 42 +Cycle duration (sec) = 6.25000E-02 +Lambda = 3.81470E+02 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29088E-04 +Chi2( 2) = 5.48623E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09986E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77402E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 43 +Cycle duration (sec) = 5.62500E-01 +Lambda = 3.81470E+01 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29087E-04 +Chi2( 2) = 5.48624E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09988E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77402E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 44 +Cycle duration (sec) = 6.25000E-02 +Lambda = 1.90735E+03 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29088E-04 +Chi2( 2) = 5.48624E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09988E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77402E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 45 +Cycle duration (sec) = 5.46875E-01 +Lambda = 1.90735E+02 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29087E-04 +Chi2( 2) = 5.48624E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09989E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77402E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 46 +Cycle duration (sec) = 5.62500E-01 +Lambda = 1.90735E+01 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29087E-04 +Chi2( 2) = 5.48624E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09994E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77402E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 47 +Cycle duration (sec) = 6.25000E-02 +Lambda = 9.53674E+02 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29088E-04 +Chi2( 2) = 5.48624E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09994E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77402E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 48 +Cycle duration (sec) = 5.62500E-01 +Lambda = 9.53674E+01 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29087E-04 +Chi2( 2) = 5.48624E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.09995E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77402E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 49 +Cycle duration (sec) = 5.62500E-01 +Lambda = 9.53674E+00 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29087E-04 +Chi2( 2) = 5.48624E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.10006E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77402E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 50 +Cycle duration (sec) = 6.25000E-02 +Lambda = 4.76837E+02 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29088E-04 +Chi2( 2) = 5.48623E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.10006E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77402E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 51 +Cycle duration (sec) = 5.46875E-01 +Lambda = 4.76837E+01 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29087E-04 +Chi2( 2) = 5.48624E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.10009E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77402E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 52 +Cycle duration (sec) = 6.25000E-02 +Lambda = 2.38419E+03 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29088E-04 +Chi2( 2) = 5.48624E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.10009E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77402E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 53 +Cycle duration (sec) = 5.78125E-01 +Lambda = 2.38419E+02 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29087E-04 +Chi2( 2) = 5.48624E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.10009E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77402E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== +Iteration # = 54 +Cycle duration (sec) = 4.68750E-02 +Lambda = 1.19209E+04 +Best Chi2 so far = 8.77712E-04 +Current Chi2 = 8.77712E-04 +Chi2( 1) = 3.29087E-04 +Chi2( 2) = 5.48624E-04 +================================================== + 1 1 # Global scale factor : 1.31159E+05 + 2 2 # Global shift factor : -8.10009E-02 + 3 3 # ( 1) Particle probability : 5.34055E-01 + 4 4 # ( 1) Particle radius (nm) : 4.90801E+00 + 5 5 # ( 1) Dispersion of radius: 1.90651E-01 + 6 6 # ( 1) Height aspect ratio : 1.00193E+00 + 7 7 # ( 2) Particle probability : 4.70783E-01 + 8 8 # ( 2) Particle radius (nm) : 5.16801E+00 + 9 9 # ( 2) Dispersion of radius: 2.03908E-01 + 10 10 # ( 2) Height aspect ratio : 9.77402E-01 + 11 11 # D (nm) : 1.49681E+01 + 12 12 # w (nm) : 3.03315E+00 + +================================================== + Diverging Lambda ! STOP ! + +================================================== + Chi2 and RBragg without an with excluded areas + Chi2 ( 1) = 3.291E-04 3.291E-04 + RBragg( 1) = 7.239E-03 7.239E-03 + RBraggexp( 1) = 8.447E-02 8.447E-02 + Goodness( 1) = 2.928E-01 2.928E-01 + Chi2 ( 2) = 5.486E-04 5.486E-04 + RBragg( 2) = 3.115E-03 3.115E-03 + RBraggexp( 2) = 7.901E-02 7.901E-02 + Goodness( 2) = 1.985E-01 1.985E-01 + Chi2 tot = 8.777E-04 8.777E-04 + RBragg tot = 5.177E-03 5.177E-03 + RBraggexp tot = 8.174E-02 8.174E-02 + Goodness tot = 2.456E-01 2.456E-01 + +================================================== + Covariance matrix + 1 2 3 4 5 6 7 8 9 10 11 12 + ======================================================================================================================================================================== + 1 = 1.45851E+09 -5.62650E+05 -4.91177E+06 -5.98602E+05 -1.18315E+05 -5.12253E+04 4.90625E+06 -2.10553E+06 4.71071E+04 3.18846E+05 1.70708E+04 -1.89710E+04 + 2 =-5.62650E+05 1.35479E+04 -1.03372E+04 -8.26045E+02 -2.58391E+02 -1.85314E+02 1.03180E+04 -5.07133E+03 1.55811E+02 7.79415E+02 7.55813E+01 -4.77083E+01 + 3 =-4.91177E+06 -1.03372E+04 6.95501E+04 8.22055E+03 1.69874E+03 7.59385E+02 -6.94766E+04 3.00314E+04 -7.11805E+02 -4.52186E+03 -1.41308E+02 1.72320E+02 + 4 =-5.98602E+05 -8.26045E+02 8.22055E+03 2.04599E+03 1.41877E+02 -1.25910E+02 -8.20903E+03 2.18786E+03 6.86761E+01 -2.74597E+02 7.92408E+00 1.35237E+01 + 5 =-1.18315E+05 -2.58391E+02 1.69874E+03 1.41877E+02 4.58732E+01 3.03771E+01 -1.69736E+03 8.02794E+02 -2.64691E+01 -1.23684E+02 -4.21152E+00 4.32468E+00 + 6 =-5.12253E+04 -1.85314E+02 7.59385E+02 -1.25910E+02 3.03771E+01 5.18406E+01 -7.59167E+02 6.01268E+02 -3.84471E+01 -1.01807E+02 -6.44580E+00 3.24993E+00 + 7 = 4.90625E+06 1.03180E+04 -6.94766E+04 -8.20903E+03 -1.69736E+03 -7.59167E+02 6.94034E+04 -3.00018E+04 7.11651E+02 4.51750E+03 1.41079E+02 -1.72010E+02 + 8 =-2.10553E+06 -5.07133E+03 3.00314E+04 2.18786E+03 8.02794E+02 6.01268E+02 -3.00018E+04 1.47280E+04 -4.98458E+02 -2.28848E+03 -9.64907E+01 8.46714E+01 + 9 = 4.71071E+04 1.55811E+02 -7.11805E+02 6.86761E+01 -2.64691E+01 -3.84471E+01 7.11651E+02 -4.98458E+02 2.95797E+01 8.27563E+01 4.74424E+00 -2.62412E+00 + 10 = 3.18846E+05 7.79415E+02 -4.52186E+03 -2.74597E+02 -1.23684E+02 -1.01807E+02 4.51750E+03 -2.28848E+03 8.27563E+01 3.58390E+02 1.59093E+01 -1.31643E+01 + 11 = 1.70708E+04 7.55813E+01 -1.41308E+02 7.92408E+00 -4.21152E+00 -6.44580E+00 1.41079E+02 -9.64907E+01 4.74424E+00 1.59093E+01 3.81700E+00 1.12717E-01 + 12 =-1.89710E+04 -4.77083E+01 1.72320E+02 1.35237E+01 4.32468E+00 3.24993E+00 -1.72010E+02 8.46714E+01 -2.62412E+00 -1.31643E+01 1.12717E-01 1.44441E+00 + +================================================== + Correlation matrix + 1 2 3 4 5 6 7 8 9 10 11 12 + ======================================================================================================================================================================== + 1 = 1.00000E+00 -1.26575E-01 -4.87680E-01 -3.46523E-01 -4.57408E-01 -1.86292E-01 4.87646E-01 -4.54291E-01 2.26796E-01 4.41009E-01 2.28790E-01 -4.13324E-01 + 2 =-1.26575E-01 1.00000E+00 -3.36759E-01 -1.56898E-01 -3.27764E-01 -2.21125E-01 3.36486E-01 -3.59016E-01 2.46131E-01 3.53716E-01 3.32366E-01 -3.41046E-01 + 3 =-4.87680E-01 -3.36759E-01 1.00000E+00 6.89129E-01 9.51041E-01 3.99925E-01 -9.99999E-01 9.38328E-01 -4.96267E-01 -9.05712E-01 -2.74256E-01 5.43678E-01 + 4 =-3.46523E-01 -1.56898E-01 6.89129E-01 1.00000E+00 4.63107E-01 -3.86610E-01 -6.88890E-01 3.98562E-01 2.79162E-01 -3.20676E-01 8.96678E-02 2.48771E-01 + 5 =-4.57408E-01 -3.27764E-01 9.51041E-01 4.63107E-01 1.00000E+00 6.22920E-01 -9.51272E-01 9.76679E-01 -7.18558E-01 -9.64620E-01 -3.18272E-01 5.31286E-01 + 6 =-1.86292E-01 -2.21125E-01 3.99925E-01 -3.86610E-01 6.22920E-01 1.00000E+00 -4.00232E-01 6.88115E-01 -9.81820E-01 -7.46902E-01 -4.58227E-01 3.75572E-01 + 7 = 4.87646E-01 3.36486E-01 -9.99999E-01 -6.88890E-01 -9.51272E-01 -4.00232E-01 1.00000E+00 -9.38394E-01 4.96683E-01 9.05795E-01 2.74100E-01 -5.43273E-01 + 8 =-4.54291E-01 -3.59016E-01 9.38328E-01 3.98562E-01 9.76679E-01 6.88115E-01 -9.38394E-01 1.00000E+00 -7.55195E-01 -9.96084E-01 -4.06960E-01 5.80522E-01 + 9 = 2.26796E-01 2.46131E-01 -4.96267E-01 2.79162E-01 -7.18558E-01 -9.81820E-01 4.96683E-01 -7.55195E-01 1.00000E+00 8.03759E-01 4.46487E-01 -4.01459E-01 + 10 = 4.41009E-01 3.53716E-01 -9.05712E-01 -3.20676E-01 -9.64620E-01 -7.46902E-01 9.05795E-01 -9.96084E-01 8.03759E-01 1.00000E+00 4.30141E-01 -5.78594E-01 + 11 = 2.28790E-01 3.32366E-01 -2.74256E-01 8.96678E-02 -3.18272E-01 -4.58227E-01 2.74100E-01 -4.06960E-01 4.46487E-01 4.30141E-01 1.00000E+00 4.80046E-02 + 12 =-4.13324E-01 -3.41046E-01 5.43678E-01 2.48771E-01 5.31286E-01 3.75572E-01 -5.43273E-01 5.80522E-01 -4.01459E-01 -5.78594E-01 4.80046E-02 1.00000E+00 + +================================================== + Curvature matrix + 1 2 3 4 5 6 7 8 9 10 11 12 + ======================================================================================================================================================================== + 1 = 2.04345E-09 3.12807E-07 -1.74141E-04 -2.20802E-05 1.45114E-04 -1.08968E-04 -1.73080E-04 -7.83117E-06 1.70882E-04 -1.01305E-04 -3.31781E-05 6.71408E-05 + 2 = 3.12807E-07 1.51916E-04 -1.75127E-02 -1.76407E-03 1.75987E-02 -6.45085E-03 -1.72394E-02 2.13083E-04 2.03750E-02 -3.90062E-03 -7.44516E-03 1.33184E-02 + 3 =-1.74141E-04 -1.75127E-02 8.50911E+01 -8.68790E-01 -5.87786E+01 3.60535E+00 8.17104E+01 -6.11448E+00 -6.90883E+01 -6.58713E-03 6.00846E+00 -1.53212E+01 + 4 =-2.20802E-05 -1.76407E-03 -8.68790E-01 3.99663E+00 9.71856E-01 1.82002E+01 2.14110E-01 3.43555E+00 -2.00191E-01 1.68903E+01 2.74310E-01 -3.22337E-01 + 5 = 1.45114E-04 1.75987E-02 -5.87786E+01 9.71856E-01 5.55298E+01 -3.78569E+00 -5.56574E+01 5.26827E+00 6.01982E+01 -1.00852E+00 -4.81599E+00 1.16743E+01 + 6 =-1.08968E-04 -6.45085E-03 3.60535E+00 1.82002E+01 -3.78569E+00 8.99628E+01 7.99267E+00 1.54275E+01 -6.36582E+00 8.29230E+01 9.66397E-01 -1.67584E+00 + 7 =-1.73080E-04 -1.72394E-02 8.17104E+01 2.14110E-01 -5.56574E+01 7.99267E+00 7.87768E+01 -4.94345E+00 -6.60385E+01 4.26628E+00 5.86581E+00 -1.48439E+01 + 8 =-7.83117E-06 2.13083E-04 -6.11448E+00 3.43555E+00 5.26827E+00 1.54275E+01 -4.94345E+00 3.50040E+00 5.13924E+00 1.52049E+01 -1.81742E-01 7.51794E-01 + 9 = 1.70882E-04 2.03750E-02 -6.90883E+01 -2.00191E-01 6.01982E+01 -6.36582E+00 -6.60385E+01 5.13924E+00 6.94954E+01 -3.13390E+00 -5.75797E+00 1.37655E+01 + 10 =-1.01305E-04 -3.90062E-03 -6.58713E-03 1.68903E+01 -1.00852E+00 8.29230E+01 4.26628E+00 1.52049E+01 -3.13390E+00 8.01309E+01 7.66223E-01 -1.06971E+00 + 11 =-3.31781E-05 -7.44516E-03 6.00846E+00 2.74310E-01 -4.81599E+00 9.66397E-01 5.86581E+00 -1.81742E-01 -5.75797E+00 7.66223E-01 1.37389E+00 -2.21258E+00 + 12 = 6.71408E-05 1.33184E-02 -1.53212E+01 -3.22337E-01 1.16743E+01 -1.67584E+00 -1.48439E+01 7.51794E-01 1.37655E+01 -1.06971E+00 -2.21258E+00 5.34809E+00 + +================================================== +Absolute-relative errors in the fitted parameters +Error( 1) = 3.81904E+04 2.91176E-01 +Error( 2) = 1.16395E+02 1.43697E+03 +Error( 3) = 2.63724E+02 4.93813E+02 +Error( 4) = 4.52326E+01 9.21608E+00 +Error( 5) = 6.77298E+00 3.55255E+01 +Error( 6) = 7.20004E+00 7.18616E+00 +Error( 7) = 2.63445E+02 5.59590E+02 +Error( 8) = 1.21359E+02 2.34827E+01 +Error( 9) = 5.43873E+00 2.66724E+01 +Error(10) = 1.89312E+01 1.93689E+01 +Error(11) = 1.95372E+00 1.30525E-01 +Error(12) = 1.20184E+00 3.96233E-01 +================================================== + diff --git a/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.mat b/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.mat new file mode 100644 index 00000000000..82d730ddbec --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.mat @@ -0,0 +1,31 @@ +#================================================================================================ +# MATRIX OF CONSTRAINTS +#================================================================================================ + + Shift 1 2 3 4 5 6 7 8 9 10 11 12 + 0.00000E+00 1 1.00000E+00 + 0.00000E+00 2 0.00000E+00 1.00000E+00 + 0.00000E+00 3 0.00000E+00 0.00000E+00 1.00000E+00 + 0.00000E+00 4 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 + 0.00000E+00 5 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 + 0.00000E+00 6 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 + 0.00000E+00 7 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 + 0.00000E+00 8 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 + 0.00000E+00 9 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 + 0.00000E+00 10 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 + 0.00000E+00 11 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 + 0.00000E+00 12 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 + +#================================================================================================ + 1 1 # Scale factor : 1.00000E+05 + 2 2 # Shift factor : 1.00000E+01 + 3 3 # ( 1) Particle probability : 4.00000E-01 + 4 4 # ( 1) Particle radius (nm) : 4.00000E+00 + 5 5 # ( 1) Dispersion in particle radius : 2.00000E-01 + 6 6 # ( 1) Height aspect ratio : 8.00000E-01 + 7 7 # ( 2) Particle probability : 6.00000E-01 + 8 8 # ( 2) Particle radius (nm) : 4.00000E+00 + 9 9 # ( 2) Dispersion in particle radius : 2.00000E-01 + 10 10 # ( 2) Height aspect ratio : 8.00000E-01 + 11 11 # D (nm) : 1.20000E+01 + 12 12 # w (nm) : 6.00000E+00 diff --git a/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.out b/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.out new file mode 100644 index 00000000000..5a7664be053 --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints.out @@ -0,0 +1,319 @@ +#================================================================================================ +# GISAXS OUTPUT FILE +#================================================================================================ +# Date and time : Mon Dec 03 15:03:14 2012 +# Input filename : C:\Program Files\IsGISAXS\examples\ex-12\lin\fit-constraints.inp +# Fit filename : C:\Program Files\IsGISAXS\examples\ex-12\lin\fit-constraints.fit +# Fit with constraints : F +# Matrix of constraints filename : C:\Program Files\IsGISAXS\examples\ex-12\lin\fit-constraints.mat +# Data filename : C:\Program Files\IsGISAXS\examples\ex-12\lin\fit-constraints.dat +# Base filename : fit-example +# Type of calculation : fit +# Ewald construction : T +# Framework : DWBA +# Treatment of the diffuse scattering : DA +# Multilayer wavefields (Parratt-like) : 0 +# Required number of slices : 25 +# Actual number of slices in z : 2 +# Type of chi2 : 0 +# Error bar type : 1 +# Number of cuts : 2 +# Number of points per cut : 100 +# Number of fitted parameters : 12 +# Number of independent parameters : 12 +# Systematic error : 8.00000E-02 +# Global scale and shift factors : 1.31159E+05 -8.10009E-02 +# Offset factors on alphaf and 2theta (deg) : 0.00000E+00 0.00000E+00 +#=====================================Beam and substrate parameters============================== +# Incident and scattered beam polarizations : ss +# Distribution of wavelength : none +# Wl0 - sigWl/Wl - FWHM-Wl (nm) : 1.00000E-01 0.00000E+00 0.00000E+00 +# Ranges of Wl (nm), width and # of points : 1.00000E-01 1.00000E-01 0.00000E+00 1 +# Distribution of incident angle : none +# Alphai - sigAlphai - FWHM-Ai (deg) : 2.00000E-01 0.00000E+00 0.00000E+00 +# Ranges of Alphai (deg), width and # of points : 2.00000E-01 2.00000E-01 0.00000E+00 1 +# Distribution of 2Theta incident angle : none +# 2Thetai - sig2Thetai - FWHM (deg) : 0.00000E+00 0.00000E+00 0.00000E+00 +# Ranges of 2Thetai (deg), width and # of points: 0.00000E+00 0.00000E+00 0.00000E+00 1 +# Substrate index of refraction (delta,beta): 6.00000E-06 2.00000E-08 +# Particle index of refraction (delta,beta): 6.00000E-04 2.00000E-08 +# Substrate roughness (nm) : 0.00000E+00 +# Layer thickness (nm) : 0.00000E+00 +# Layer index of refraction (delta,beta) : 1.00000E-05 5.00000E-07 +# Depth for the buried particle layer (nm): 0.00000E+00 +# Shell index of refraction (delta,beta) : 8.00000E-04 2.00000E-08 +#========================================Particle parameters===================================== +# Number of different particle type : 2 +#------------------------------------------------------------------------------------------------- +# Angle between base and facets (deg) : 5.47300E+01 +# Ratio between height for a cubooctahedron : 1.00000E+00 +# Flattening parameter of spheroid : 1.00000E+00 +# Truncation parameters for a facetted sphere : 8.00000E-01 8.00000E-01 +# Particle shell thickness dR-dH-dW(nnm) : 0.00000E+00 0.00000E+00 0.00000E+00 +# H uncoupled : T +# W uncoupled : F +# Particle type - Probability : cylinder 5.34055E-01 +# Distribution of radius R : gaussian +# R0 - sigR/R0 - FWHM (nm) : 4.90801E+00 1.90651E-01 2.20345E+00 +# Ranges of R (nm), width and # of points : 5.01110E-01 9.31490E+00 4.00000E+00 20 +# Distribution of height H : none +# H0/R0 - sigH/H0 - FWHM - rho_H : 1.00193E+00 0.00000E+00 0.00000E+00 0.00000E+00 +# Ranges of H/H0, width and # of points : 1.00193E+00 1.00193E+00 0.00000E+00 1 +# Distribution of height W : none +# W0/R0 - sigW/W0 - FWHM - rho_W : 1.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 +# Ranges of W/W0, width and # of points : 1.00000E+00 1.00000E+00 0.00000E+00 1 +# Distribution of orientations Z : none +# Z0 - sigZ - FWHM (deg) : 0.00000E+00 0.00000E+00 0.00000E+00 +# Ranges of Z (deg), width and # of points : 0.00000E+00 0.00000E+00 0.00000E+00 1 +#------------------------------------------------------------------------------------------------- +# Angle between base and facets (deg) : 5.47300E+01 +# Ratio between height for a cubooctahedron : 1.00000E+00 +# Flattening parameter of spheroid : 1.00000E+00 +# Truncation parameters for a facetted sphere : 8.00000E-01 8.00000E-01 +# Particle shell thickness dR-dH-dW(nnm) : 0.00000E+00 0.00000E+00 0.00000E+00 +# H uncoupled : T +# W uncoupled : F +# Particle type - Probability : cylinder 4.70783E-01 +# Distribution of radius R : gaussian +# R0 - sigR/R0 - FWHM (nm) : 5.16801E+00 2.03908E-01 2.48151E+00 +# Ranges of R (nm), width and # of points : 2.04991E-01 1.01310E+01 4.00000E+00 20 +# Distribution of height H : none +# H0/R0 - sigH/H0 - FWHM - rho_H : 9.77402E-01 0.00000E+00 0.00000E+00 0.00000E+00 +# Ranges of H/H0, width and # of points : 9.77402E-01 9.77402E-01 0.00000E+00 1 +# Distribution of height W : none +# W0/R0 - sigW/W0 - FWHM - rho_W : 1.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 +# Ranges of W/W0, width and # of points : 1.00000E+00 1.00000E+00 0.00000E+00 1 +# Distribution of orientations Z : none +# Z0 - sigZ - FWHM (deg) : 0.00000E+00 0.00000E+00 0.00000E+00 +# Ranges of Z (deg), width and # of points : 0.00000E+00 0.00000E+00 0.00000E+00 1 +#======================================Particle position parameters=============================== +# Distribution of particles : 1DDL +# Density of particles (nm-2) - L(nm) : 4.46340E-03 1.49681E+01 +# Size-distance coupling parameter : 0.00000E+00 +# Cut-off value for finite size effects : 1.00000E+07 +# Correlation function parameters (D,w,D1) : 1.49681E+01 3.03315E+00 2.50000E+01 +# Hard core parameters (sig(nm), eta) : 3.00000E-01 3.15499E-04 +# Statistical distribution : gau +# Pseudo Voigt parameter : 5.00000E-01 +#=========================================Derived parameters====================================== +# Mean wavelength (nm) : 1.00000E-01 +# Mean incident angle Alphai (deg) : 2.00000E-01 +# Mean incident angle 2Thetai (deg) : 0.00000E+00 +# Mean radius (nm) : 5.05416E+00 +# Mean gyration radius (nm) : 5.05416E+00 +# Mean height (nm) : 5.00424E+00 +# Mean width (nm) : 5.05416E+00 +# Mean height aspect ratio : 1.03962E+00 +# Mean width aspect ratio : 1.00484E+00 +# Mean volumes <V>, Sqrt(<V^2>) (nm^3) : 4.13794E+02 4.43267E+02 +# Mean particle orientationn (deg) : 0.00000E+00 +# Coverage : 3.70589E-01 +# Mean thickness (nm) : 1.84693E+00 +# Magic size coupling parameter : 2.76452E+00 + +#==========================================Data file============================================ +# Sin(twotheta) Sin(alphaf) Qx(nm-1) Qy(nm-1) Qz(nm-1) GISAXS Data2fit Error bar Iobs - Icalc Fitted +# Cut # = 1 Weight = 5.00000E-01 Scale = 1.00000E+00 Shift = 0.00000E+00 DeltaOmega = 0.00000E+00 DeltaAlphai = 0.00000E+00 +# Excluded area : F + 8.74674E-05 3.49065E-03 -2.40037E-07 5.49571E-03 4.38648E-01 2.32790E+04 2.31997E+04 1.86222E+03 -7.93024E+01 1 + 4.37337E-04 3.49065E-03 -6.00838E-06 2.74785E-02 4.38648E-01 2.30705E+04 2.30475E+04 1.85004E+03 -2.30224E+01 1 + 7.87207E-04 3.49065E-03 -1.94679E-05 4.94614E-02 4.38648E-01 2.27143E+04 2.27009E+04 1.82231E+03 -1.33961E+01 1 + 1.13708E-03 3.49065E-03 -4.06187E-05 7.14444E-02 4.38648E-01 2.21811E+04 2.21797E+04 1.78062E+03 -1.36760E+00 1 + 1.48695E-03 3.49065E-03 -6.94606E-05 9.34273E-02 4.38648E-01 2.15024E+04 2.15147E+04 1.72741E+03 1.23358E+01 1 + 1.83682E-03 3.49065E-03 -1.05994E-04 1.15410E-01 4.38648E-01 2.07221E+04 2.07483E+04 1.66610E+03 2.62238E+01 1 + 2.18669E-03 3.49065E-03 -1.50218E-04 1.37393E-01 4.38648E-01 1.98961E+04 1.99342E+04 1.60097E+03 3.81497E+01 1 + 2.53656E-03 3.49065E-03 -2.02133E-04 1.59376E-01 4.38648E-01 1.90931E+04 1.91387E+04 1.53733E+03 4.55984E+01 1 + 2.88643E-03 3.49065E-03 -2.61740E-04 1.81359E-01 4.38648E-01 1.83977E+04 1.84438E+04 1.48174E+03 4.60764E+01 1 + 3.23629E-03 3.49065E-03 -3.29036E-04 2.03341E-01 4.38648E-01 1.79159E+04 1.79529E+04 1.44247E+03 3.70471E+01 1 + 3.58616E-03 3.49065E-03 -4.04024E-04 2.25324E-01 4.38648E-01 1.77862E+04 1.78024E+04 1.43043E+03 1.62131E+01 1 + 3.93603E-03 3.49065E-03 -4.86705E-04 2.47307E-01 4.38648E-01 1.82022E+04 1.81839E+04 1.46095E+03 -1.82878E+01 1 + 4.28590E-03 3.49065E-03 -5.77076E-04 2.69289E-01 4.38648E-01 1.94542E+04 1.93874E+04 1.55723E+03 -6.68283E+01 1 + 4.63577E-03 3.49065E-03 -6.75139E-04 2.91272E-01 4.38648E-01 2.20113E+04 2.18860E+04 1.75712E+03 -1.25266E+02 1 + 4.98564E-03 3.49065E-03 -7.80893E-04 3.13255E-01 4.38648E-01 2.66753E+04 2.65000E+04 2.12624E+03 -1.75326E+02 1 + 5.33551E-03 3.49065E-03 -8.94339E-04 3.35238E-01 4.38648E-01 3.48308E+04 3.46759E+04 2.78031E+03 -1.54948E+02 1 + 5.68538E-03 3.49065E-03 -1.01548E-03 3.57221E-01 4.38648E-01 4.85141E+04 4.86348E+04 3.89703E+03 1.20716E+02 1 + 6.03525E-03 3.49065E-03 -1.14430E-03 3.79204E-01 4.38648E-01 6.81121E+04 6.90981E+04 5.53409E+03 9.86026E+02 1 + 6.38512E-03 3.49065E-03 -1.28082E-03 4.01186E-01 4.38648E-01 8.22802E+04 8.42249E+04 6.74424E+03 1.94469E+03 1 + 6.73499E-03 3.49065E-03 -1.42504E-03 4.23169E-01 4.38648E-01 7.12116E+04 7.24457E+04 5.80190E+03 1.23408E+03 1 + 7.08486E-03 3.49065E-03 -1.57694E-03 4.45152E-01 4.38648E-01 4.69798E+04 4.72017E+04 3.78238E+03 2.21868E+02 1 + 7.43473E-03 3.49065E-03 -1.73654E-03 4.67135E-01 4.38648E-01 2.87131E+04 2.86339E+04 2.29695E+03 -7.92388E+01 1 + 7.78460E-03 3.49065E-03 -1.90382E-03 4.89118E-01 4.38648E-01 1.80084E+04 1.79114E+04 1.43915E+03 -9.70096E+01 1 + 8.13447E-03 3.49065E-03 -2.07880E-03 5.11101E-01 4.38648E-01 1.19221E+04 1.18554E+04 9.54662E+02 -6.66648E+01 1 + 8.48434E-03 3.49065E-03 -2.26147E-03 5.33084E-01 4.38648E-01 8.36250E+03 8.32149E+03 6.71940E+02 -4.10052E+01 1 + 8.92168E-03 3.49065E-03 -2.50063E-03 5.60562E-01 4.38648E-01 5.79750E+03 5.77565E+03 4.68260E+02 -2.18544E+01 1 + 9.27154E-03 3.49065E-03 -2.70060E-03 5.82544E-01 4.38648E-01 4.56900E+03 4.55600E+03 3.70677E+02 -1.30013E+01 1 + 9.62141E-03 3.49065E-03 -2.90827E-03 6.04527E-01 4.38648E-01 3.75013E+03 3.74328E+03 3.05649E+02 -6.85285E+00 1 + 9.97128E-03 3.49065E-03 -3.12363E-03 6.26510E-01 4.38648E-01 3.17762E+03 3.17543E+03 2.60209E+02 -2.18765E+00 1 + 1.03211E-02 3.49065E-03 -3.34665E-03 6.48490E-01 4.38648E-01 2.75675E+03 2.75792E+03 2.26797E+02 1.17137E+00 1 + 1.06710E-02 3.49065E-03 -3.57742E-03 6.70475E-01 4.38648E-01 2.43421E+03 2.43720E+03 2.01129E+02 2.99081E+00 1 + 1.10209E-02 3.49065E-03 -3.81588E-03 6.92459E-01 4.38648E-01 2.18339E+03 2.18617E+03 1.81036E+02 2.78221E+00 1 + 1.13708E-02 3.49065E-03 -4.06203E-03 7.14444E-01 4.38648E-01 1.99368E+03 1.99434E+03 1.65679E+02 6.58001E-01 1 + 1.17206E-02 3.49065E-03 -4.31580E-03 7.36423E-01 4.38648E-01 1.86165E+03 1.85902E+03 1.54846E+02 -2.62892E+00 1 + 1.20705E-02 3.49065E-03 -4.57734E-03 7.58407E-01 4.38648E-01 1.78281E+03 1.77709E+03 1.48286E+02 -5.71699E+00 1 + 1.24204E-02 3.49065E-03 -4.84658E-03 7.80392E-01 4.38648E-01 1.74674E+03 1.73923E+03 1.45254E+02 -7.50660E+00 1 + 1.27702E-02 3.49065E-03 -5.12342E-03 8.02370E-01 4.38648E-01 1.73690E+03 1.72931E+03 1.44460E+02 -7.59333E+00 1 + 1.31201E-02 3.49065E-03 -5.40804E-03 8.24355E-01 4.38648E-01 1.73512E+03 1.72879E+03 1.44418E+02 -6.33089E+00 1 + 1.34700E-02 3.49065E-03 -5.70036E-03 8.46340E-01 4.38648E-01 1.72679E+03 1.72234E+03 1.43902E+02 -4.45395E+00 1 + 1.38198E-02 3.49065E-03 -6.00028E-03 8.68318E-01 4.38648E-01 1.70367E+03 1.70107E+03 1.42198E+02 -2.59608E+00 1 + 1.41697E-02 3.49065E-03 -6.30798E-03 8.90303E-01 4.38648E-01 1.66347E+03 1.66234E+03 1.39097E+02 -1.12678E+00 1 + 1.45196E-02 3.49065E-03 -6.62338E-03 9.12288E-01 4.38648E-01 1.60793E+03 1.60777E+03 1.34727E+02 -1.62919E-01 1 + 1.48694E-02 3.49065E-03 -6.94637E-03 9.34266E-01 4.38648E-01 1.54063E+03 1.54095E+03 1.29375E+02 3.15852E-01 1 + 1.52193E-02 3.49065E-03 -7.27716E-03 9.56251E-01 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-3.60070E-02 2.12684E+00 4.38648E-01 1.19000E+02 1.19361E+02 1.45101E+01 3.60737E-01 1 + 3.41998E-02 3.49065E-03 -3.67554E-02 2.14882E+00 4.38648E-01 1.15378E+02 1.15729E+02 1.41931E+01 3.51491E-01 1 + 3.45496E-02 3.49065E-03 -3.75114E-02 2.17080E+00 4.38648E-01 1.11900E+02 1.12243E+02 1.38879E+01 3.43368E-01 1 + 3.48995E-02 3.49065E-03 -3.82752E-02 2.19279E+00 4.38648E-01 1.08558E+02 1.08893E+02 1.35935E+01 3.35301E-01 1 +# Cut # = 2 Weight = 5.00000E-01 Scale = 1.00000E+00 Shift = 0.00000E+00 DeltaOmega = 0.00000E+00 DeltaAlphai = 0.00000E+00 +# Excluded area : F + 6.42277E-03 8.74674E-05 -9.13430E-04 4.03555E-01 2.24820E-01 2.02525E+02 2.01859E+02 2.15091E+01 -6.66359E-01 1 + 6.42277E-03 4.37337E-04 -9.19198E-04 4.03555E-01 2.46803E-01 5.01680E+03 4.99882E+03 4.06108E+02 -1.79781E+01 1 + 6.42277E-03 7.87207E-04 -9.32657E-04 4.03554E-01 2.68786E-01 1.58985E+04 1.58446E+04 1.27380E+03 -5.38976E+01 1 + 6.42277E-03 1.13708E-03 -9.53808E-04 4.03554E-01 2.90769E-01 3.20185E+04 3.19198E+04 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zr%vvVcRkA9^5-Y=`+X@mwhu(k8aB+ybPdiAjk-|^!2if_a#O=TAV2Uwn~oj1rT+Yo z2&Lu5qy{Cau6H+1CdsHqF2ZmJ*BI}{aihboRoBu4BJ0n0j&2HwavENTZ-%&4_Zp&z fm~EYj!0|<&q!kw#zeI%p8O!`XlL!W@qzwZApc<o| literal 0 HcmV?d00001 diff --git a/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints_optimal.inp b/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints_optimal.inp new file mode 100755 index 00000000000..b99b6deb8d7 --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-12/isgi_fitconstraints_optimal.inp @@ -0,0 +1,82 @@ +########################################## +# GISAXS SIMULATIONS : INPUT PARAMETERS +########################################### + +# Base filename +isgi_fitconstraints_optimal +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + DWBA DA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0. 2 0 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +2 +# Particle type, Probability +cylinder 5.34055E-01 +cylinder 4.70783E-01 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 + 0 0 0 +# H_uncoupled, W_uncoupled + T T + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 4.90801E+00 gaussian 1.90651E-01 0.1 11 20 4 + 5.16801E+00 gaussian 2.03908E-01 0.1 11 20 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1.00193E+00 none 0.1 0.1 11 25 2 0 + 9.77402E-01 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + 1DDL +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 1.49681E+01 3.03315E+00 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. F + Xi(deg), Xi_distribution, SigmaXi(deg), Ximin(deg), Ximax(deg), nXi, xXi + 0 gate 20 0. 240. 3 -2 + Domain sizes DL(nm), DL_distribution, SigmaDL/DL, DLmin(nm), DLmax(nm), nDL, XDL + 20000 20000 none 0.2 0.2 200 200 10000 10000 10 10 -2 -2 +# Imperfect lattice : Rod description, Rod shape, + rec_ellip cau cau + Correlation lenghts(nm), Rod orientation(deg) + 3000 1000 0 90 +# Paracrystal : Probability description + ellip + Disorder factors w(nm), DL-statistical distribution and rod orientation (deg) + 0.5 0.5 0.5 0.5 + cau cau cau cau + 0 90 0 90 +# Pattern : Regular pattern content, Number of particles per pattern + F 2 + Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1 + 0. 0. 0. 0. 0. + 0.5 0.5 0. 0. 0. + diff --git a/Tests/ReferenceData/IsGISAXS/ex-13/README b/Tests/ReferenceData/IsGISAXS/ex-13/README new file mode 100644 index 00000000000..7fa1bd5c83b --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-13/README @@ -0,0 +1,17 @@ +IsGISAXS ex-13 example +Simulated annealing fitting: cylinders with size distribution and 1D paracrystal inderference function. +(Same model as in ex-5 example) + +Directory content: + +isgi_simulated_annealing.inp +IsGISAXS file with model description. Modified to have 100x100 points 2D output data. + +isgi_simulated_annealing.dat +IsGISAXS data files with points to fit + +isgi_simulated_annealing.fit +IsGISAXS fit settings + +isgi_simulated_annealing.out +IsGISAXS fit output diff --git a/Tests/ReferenceData/IsGISAXS/ex-13/isgi_simulated_annealing.dat b/Tests/ReferenceData/IsGISAXS/ex-13/isgi_simulated_annealing.dat new file mode 100644 index 00000000000..32a93e1ca4a --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-13/isgi_simulated_annealing.dat @@ -0,0 +1,819 @@ +################################################################################################ +# Parallel cut at alphaf=0.2deg +# fit-example +# Weight, Scale factor, Shift factor + 1. 1. F 0. F + 0 1e5 0 1e5 + F F F F +# DeltaOmega(deg), DeltaOmega(deg) + 0. 0 +# Fitted, Sin(2Thetaf), Sin(Alphaf), Intensity, Error bars +T 8.74674e-05 0.00349065 23199.7 +T 0.000174935 0.00349065 23180.5 +T 0.000262402 0.00349065 23148.7 +T 0.00034987 0.00349065 23104.3 +T 0.000437337 0.00349065 23047.5 +T 0.000524805 0.00349065 22978.6 +T 0.000612272 0.00349065 22897.6 +T 0.000699739 0.00349065 22804.9 +T 0.000787207 0.00349065 22700.9 +T 0.000874674 0.00349065 22586 +T 0.000962142 0.00349065 22460.5 +T 0.00104961 0.00349065 22324.9 +T 0.00113708 0.00349065 22179.7 +T 0.00122454 0.00349065 22025.5 +T 0.00131201 0.00349065 21862.8 +T 0.00139948 0.00349065 21692.3 +T 0.00148695 0.00349065 21514.7 +T 0.00157441 0.00349065 21330.8 +T 0.00166188 0.00349065 21141.2 +T 0.00174935 0.00349065 20946.7 +T 0.00183682 0.00349065 20748.3 +T 0.00192428 0.00349065 20546.9 +T 0.00201175 0.00349065 20343.4 +T 0.00209922 0.00349065 20138.8 +T 0.00218669 0.00349065 19934.2 +T 0.00227415 0.00349065 19730.7 +T 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+################################################################################################ diff --git a/Tests/ReferenceData/IsGISAXS/ex-13/isgi_simulated_annealing.fit b/Tests/ReferenceData/IsGISAXS/ex-13/isgi_simulated_annealing.fit new file mode 100644 index 00000000000..6c21b32a171 --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-13/isgi_simulated_annealing.fit @@ -0,0 +1,108 @@ +########################################### +# GISAXS FIT : FIT PARAMETERS +########################################### + +# Cuts : Number of cuts, Number of points per cut, Fit type, Error Bar, Epsilon for standard errors, Number of cycles + 2 100 0 1 0.08 10 +# Scale and shift factor : A LA S LS + 1.E+05 T 10 T + 1e4 2e5 0 20 + T T T T +# Reciprocal space origin : St(deg) LSt Sa(deg) LSa + 0.0 F 0.0 F + 0 0 0 0 + F F F F +############################ Framework and beam parameters ############################################## +# Beam Wavelenght : Lambda (nm), Sig_Wl + F F + 0 0 0 0 + F F F F +# Alpha_i,2Theta_i : Alpha_i, Sig_Ai, 2Theta_i, Sig_Ti + F F F F + 0 0 0 0 0 0 0 0 + F F F F F F F F +# Substrate : n_delta_S, n_beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + F F F F F F + 0 0 0 0 0 0 0 0 0 0 0 0 + F F F F F F F F F F F F +# Particle : n-delta_I, n-beta_I, Depth, n-delta_SH, n-beta_SH + F F F F F + 0 0 0 0 0 0 0 0 0 0 + F F F F F F F F F F +################################## Particle parameters ################################################# +# Probability of particle type + F + 0 1 + F F +# Fixed geometrical parameters : Base angle, Height ratio, Flattening, FS-radii/R + F F F F F + 0 0 0 0 0 0 0 0 0 0 + F F F F F F F F F F +# Shell thicknesses : dR, dH, dW + F F F + 0 0 0 0 0 0 + F F F F F F +# Size of particle : Radius(nm), SigmaR/R + T T + 0 10 0 1 + T T T T +# Heigth apect ratio : Height/R, SigmaH/H, rho_H + T F F + 0 10 0 0 0 0 + T T F F F F +# Width apect ratio : Width/R, SigmaW/W, rho_W + F F F + 0 0 0 0 0 0 + F F F F F F +# Orientation of particle : Zeta(deg), SigmaZ(deg) + F F + 0 0 0 0 + F F F F +#################################### Lattice parameters ################################################# +# Interference function : Peak position D, w, Eta_voigt, Size-Distance coupling, Cut-off + T T F F F + 0 50 0 10 0 0 0 0 0 0 + T T T T F F F F F F +# Pair correlation function : Density, D1, sigma + F F F + 0 0 0 0 0 0 + F F F F F F +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg) + F F F + 0 0 0 0 0 0 + F F F F F F + Xi(deg), sigmaXi(deg) + F F + 0 0 0 0 + F F F F + Domain sizes DL(nm), SigmaDL/DL + F F F F + 0 0 0 0 0 0 0 0 + F F F F F F F F +# Imperfect lattice : Correlation lenghts (nm), Rod orientation(deg) + F F F F + 0 0 0 0 0 0 0 0 + F F F F F F F F +# Paracrystal : Disorder factors w/L and Rod orientation (deg) + F F F F + 0 0 0 0 0 0 0 0 + F F F F F F F F + F F F F + 0 0 0 0 0 0 0 0 + F F F F F F F F +# Pattern : Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1 + F F F F F + 0 0 0 0 0 0 0 0 0 0 + F F F F F F F F F F + F F F F F + 0 0 0 0 0 0 0 0 0 0 + F F F F F F F F F F + + + + + + + + + diff --git a/Tests/ReferenceData/IsGISAXS/ex-13/isgi_simulated_annealing.inp b/Tests/ReferenceData/IsGISAXS/ex-13/isgi_simulated_annealing.inp new file mode 100644 index 00000000000..9837ff36f3d --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-13/isgi_simulated_annealing.inp @@ -0,0 +1,74 @@ +########################################## +# GISAXS SIMULATIONS : INPUT PARAMETERS +########################################### + +# Base filename +fit-example +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + DWBA DA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0. 2 0 0.2 400 1 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +1 +# Particle type, Probability +cylinder 1 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 +# H_uncoupled, W_uncoupled + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 gaussian 0.2 0.1 11 20 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + 1DDL +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 15 3 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), sigma(nm) + 0.007 25 100 +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. F + Xi(deg), Xi_distribution, SigmaXi(deg), Ximin(deg), Ximax(deg), nXi, xXi + 0 gate 20 0. 240. 3 -2 + Domain sizes DL(nm), DL_distribution, SigmaDL/DL, DLmin(nm), DLmax(nm), nDL, XDL + 20000 20000 none 0.2 0.2 200 200 10000 10000 10 10 -2 -2 +# Imperfect lattice : Rod description, Rod shape, + rec_ellip cau cau + Correlation lenghts(nm), Rod orientation(deg) + 3000 1000 0 90 +# Paracrystal : Probability description + ellip + Disorder factors w(nm), DL-statistical distribution and rod orientation (deg) + 0.5 0.5 0.5 0.5 + cau cau cau cau + 0 90 0 90 +# Pattern : Regular pattern content, Number of particles per pattern + F 2 + Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1 + 0. 0. 0. 0. 0. + 0.5 0.5 0. 0. 0. + diff --git a/Tests/ReferenceData/IsGISAXS/ex-13/isgi_simulated_annealing.ki2 b/Tests/ReferenceData/IsGISAXS/ex-13/isgi_simulated_annealing.ki2 new file mode 100644 index 00000000000..8fdbdd7e255 --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-13/isgi_simulated_annealing.ki2 @@ -0,0 +1,869 @@ +================================================== +Number of cuts : 2 +Number of points : 100 +Number of free parameters : 7 +Number of independent parameters : 7 +Excluded area in cut( 1) : F +Excluded area in cut( 2) : F +Initial temperature : 2.00000E+01 +Temperature reduction factor : 8.50000E-01 +# of cyles before step lenght adjustment : 15 +# of iterations before T reduction : 25 +Error tolerance for termination : 1.00000E-01 +# of final function before termination : 3 +Maximum number of function evaluations : 20000 +Minimal function value : 3.00000E+00 +Final temperature : 1.00000E+00 +Function to be minimized : Chi2 +Printing option : 2 + + 1 1 # Global scale factor : 1.00000E+05 + Activated lower bound : 1.00000E+04 + Activated upper bound : 2.00000E+05 + 2 2 # Global shift factor : 1.00000E+01 + Activated lower bound : 0.00000E+00 + Activated upper bound : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + Activated lower bound : 0.00000E+00 + Activated upper bound : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + Activated lower bound : 0.00000E+00 + Activated upper bound : 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + Activated lower bound : 0.00000E+00 + Activated upper bound : 1.00000E+01 + 6 6 # D (nm) : 1.50000E+01 + Activated lower bound : 0.00000E+00 + Activated upper bound : 5.00000E+01 + 7 7 # w (nm) : 3.00000E+00 + Activated lower bound : 0.00000E+00 + Activated upper bound : 1.00000E+01 + +================================================== + +Initial vector of parameters + 1 1 # Global scale factor : 1.00000E+05 + 2 2 # Global shift factor : 1.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 +Initial function value : 1.92261E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 1.00373E+05 + 2 2 # Global shift factor : 2.26804E+00 + 3 3 # ( 1) Particle radius (nm) : 2.16911E+00 + 4 4 # ( 1) Dispersion of radius: 5.88289E-01 + 5 5 # ( 1) Height aspect ratio : 6.70767E+00 + 6 6 # D (nm) : 3.94044E+01 + 7 7 # w (nm) : 3.37838E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 1.08576E+05 + 2 2 # Global shift factor : 3.36745E+00 + 3 3 # ( 1) Particle radius (nm) : 7.99036E+00 + 4 4 # ( 1) Dispersion of radius: 1.17468E-01 + 5 5 # ( 1) Height aspect ratio : 1.31468E+00 + 6 6 # D (nm) : 4.40077E+01 + 7 7 # w (nm) : 6.78923E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 1.31104E+05 + 2 2 # Global shift factor : 3.33331E+00 + 3 3 # ( 1) Particle radius (nm) : 2.85583E+00 + 4 4 # ( 1) Dispersion of radius: 8.35562E-01 + 5 5 # ( 1) Height aspect ratio : 6.88525E+00 + 6 6 # D (nm) : 5.50124E+00 + 7 7 # w (nm) : 5.78976E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 1.61900E+05 + 2 2 # Global shift factor : 4.83642E+00 + 3 3 # ( 1) Particle radius (nm) : 8.40236E+00 + 4 4 # ( 1) Dispersion of radius: 4.72950E-01 + 5 5 # ( 1) Height aspect ratio : 9.25256E+00 + 6 6 # D (nm) : 6.60998E-01 + 7 7 # w (nm) : 7.05753E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 1.00992E+05 + 2 2 # Global shift factor : 1.24967E+01 + 3 3 # ( 1) Particle radius (nm) : 7.60751E+00 + 4 4 # ( 1) Dispersion of radius: 4.12040E-02 + 5 5 # ( 1) Height aspect ratio : 6.39139E+00 + 6 6 # D (nm) : 2.92678E+01 + 7 7 # w (nm) : 7.40894E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 4.64347E+04 + 2 2 # Global shift factor : 8.81174E+00 + 3 3 # ( 1) Particle radius (nm) : 3.26068E+00 + 4 4 # ( 1) Dispersion of radius: 3.94888E-01 + 5 5 # ( 1) Height aspect ratio : 2.20596E+00 + 6 6 # D (nm) : 4.30666E+01 + 7 7 # w (nm) : 4.30631E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 1.99953E+04 + 2 2 # Global shift factor : 4.76811E-01 + 3 3 # ( 1) Particle radius (nm) : 8.80040E+00 + 4 4 # ( 1) Dispersion of radius: 5.99012E-01 + 5 5 # ( 1) Height aspect ratio : 5.69542E+00 + 6 6 # D (nm) : 4.72518E+01 + 7 7 # w (nm) : 3.77020E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 5.72584E+04 + 2 2 # Global shift factor : 8.32529E+00 + 3 3 # ( 1) Particle radius (nm) : 3.07263E+00 + 4 4 # ( 1) Dispersion of radius: 2.41564E-01 + 5 5 # ( 1) Height aspect ratio : 2.49849E+00 + 6 6 # D (nm) : 2.22255E+01 + 7 7 # w (nm) : 7.40811E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 3.64970E+04 + 2 2 # Global shift factor : 1.13220E+01 + 3 3 # ( 1) Particle radius (nm) : 8.40346E+00 + 4 4 # ( 1) Dispersion of radius: 9.07505E-01 + 5 5 # ( 1) Height aspect ratio : 8.55625E-03 + 6 6 # D (nm) : 3.31491E+01 + 7 7 # w (nm) : 2.54771E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 8.24398E+04 + 2 2 # Global shift factor : 1.60627E+01 + 3 3 # ( 1) Particle radius (nm) : 3.19385E+00 + 4 4 # ( 1) Dispersion of radius: 7.17142E-01 + 5 5 # ( 1) Height aspect ratio : 6.74956E+00 + 6 6 # D (nm) : 1.85091E+01 + 7 7 # w (nm) : 1.81155E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 1.77483E+05 + 2 2 # Global shift factor : 1.30162E+01 + 3 3 # ( 1) Particle radius (nm) : 7.65928E+00 + 4 4 # ( 1) Dispersion of radius: 4.41423E-02 + 5 5 # ( 1) Height aspect ratio : 9.95309E-01 + 6 6 # D (nm) : 4.21957E+01 + 7 7 # w (nm) : 5.36192E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 4.91334E+04 + 2 2 # Global shift factor : 1.42172E+01 + 3 3 # ( 1) Particle radius (nm) : 9.84537E+00 + 4 4 # ( 1) Dispersion of radius: 3.54321E-01 + 5 5 # ( 1) Height aspect ratio : 5.86850E+00 + 6 6 # D (nm) : 4.43121E+01 + 7 7 # w (nm) : 8.75468E-01 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 9.96059E+04 + 2 2 # Global shift factor : 2.11829E+00 + 3 3 # ( 1) Particle radius (nm) : 8.15282E+00 + 4 4 # ( 1) Dispersion of radius: 5.82735E-01 + 5 5 # ( 1) Height aspect ratio : 8.12813E+00 + 6 6 # D (nm) : 2.10381E+00 + 7 7 # w (nm) : 5.00436E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 8.49461E+04 + 2 2 # Global shift factor : 1.65376E+01 + 3 3 # ( 1) Particle radius (nm) : 9.07769E+00 + 4 4 # ( 1) Dispersion of radius: 3.89364E-01 + 5 5 # ( 1) Height aspect ratio : 1.47312E+00 + 6 6 # D (nm) : 2.50524E+01 + 7 7 # w (nm) : 7.29378E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 8.92666E+04 + 2 2 # Global shift factor : 1.39923E+00 + 3 3 # ( 1) Particle radius (nm) : 9.27971E+00 + 4 4 # ( 1) Dispersion of radius: 7.87549E-01 + 5 5 # ( 1) Height aspect ratio : 1.56356E+00 + 6 6 # D (nm) : 9.59655E+00 + 7 7 # w (nm) : 6.11066E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 3.06923E+04 + 2 2 # Global shift factor : 1.98448E+01 + 3 3 # ( 1) Particle radius (nm) : 9.62664E+00 + 4 4 # ( 1) Dispersion of radius: 4.92965E-01 + 5 5 # ( 1) Height aspect ratio : 9.84149E+00 + 6 6 # D (nm) : 3.88454E+01 + 7 7 # w (nm) : 1.27137E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 6.12279E+04 + 2 2 # Global shift factor : 6.47248E+00 + 3 3 # ( 1) Particle radius (nm) : 2.57217E+00 + 4 4 # ( 1) Dispersion of radius: 2.53177E-01 + 5 5 # ( 1) Height aspect ratio : 4.95974E+00 + 6 6 # D (nm) : 1.26840E+01 + 7 7 # w (nm) : 1.06657E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 3.13487E+04 + 2 2 # Global shift factor : 1.88056E+01 + 3 3 # ( 1) Particle radius (nm) : 2.94016E+00 + 4 4 # ( 1) Dispersion of radius: 9.74963E-02 + 5 5 # ( 1) Height aspect ratio : 8.92929E-01 + 6 6 # D (nm) : 3.42285E+01 + 7 7 # w (nm) : 3.08110E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 1.66034E+05 + 2 2 # Global shift factor : 1.17387E+01 + 3 3 # ( 1) Particle radius (nm) : 2.27149E+00 + 4 4 # ( 1) Dispersion of radius: 9.76578E-01 + 5 5 # ( 1) Height aspect ratio : 2.16346E+00 + 6 6 # D (nm) : 2.29224E+01 + 7 7 # w (nm) : 1.63215E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 1.31261E+04 + 2 2 # Global shift factor : 1.73979E+01 + 3 3 # ( 1) Particle radius (nm) : 1.98559E+00 + 4 4 # ( 1) Dispersion of radius: 1.84021E-01 + 5 5 # ( 1) Height aspect ratio : 3.93096E+00 + 6 6 # D (nm) : 2.55453E+01 + 7 7 # w (nm) : 6.39751E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 6.23523E+04 + 2 2 # Global shift factor : 5.67579E+00 + 3 3 # ( 1) Particle radius (nm) : 5.51456E+00 + 4 4 # ( 1) Dispersion of radius: 4.07893E-01 + 5 5 # ( 1) Height aspect ratio : 1.16167E+00 + 6 6 # D (nm) : 1.84122E+01 + 7 7 # w (nm) : 4.36226E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 6.65498E+04 + 2 2 # Global shift factor : 1.06401E+00 + 3 3 # ( 1) Particle radius (nm) : 3.61233E+00 + 4 4 # ( 1) Dispersion of radius: 4.27285E-01 + 5 5 # ( 1) Height aspect ratio : 5.88782E+00 + 6 6 # D (nm) : 2.42329E+01 + 7 7 # w (nm) : 7.75411E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 9.95917E+04 + 2 2 # Global shift factor : 8.81703E+00 + 3 3 # ( 1) Particle radius (nm) : 6.18518E+00 + 4 4 # ( 1) Dispersion of radius: 9.07738E-01 + 5 5 # ( 1) Height aspect ratio : 3.06319E+00 + 6 6 # D (nm) : 2.30055E+01 + 7 7 # w (nm) : 6.04675E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 5.42862E+04 + 2 2 # Global shift factor : 1.19373E+01 + 3 3 # ( 1) Particle radius (nm) : 6.19328E+00 + 4 4 # ( 1) Dispersion of radius: 4.70473E-01 + 5 5 # ( 1) Height aspect ratio : 6.81362E+00 + 6 6 # D (nm) : 1.40322E+01 + 7 7 # w (nm) : 4.79666E+00 + +================================================== +Intermediate results after step length adjustement + +New step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Current vector of parameters + 1 1 # Global scale factor : 1.87118E+05 + 2 2 # Global shift factor : 1.77271E+01 + 3 3 # ( 1) Particle radius (nm) : 7.81584E+00 + 4 4 # ( 1) Dispersion of radius: 1.49652E-01 + 5 5 # ( 1) Height aspect ratio : 6.25187E+00 + 6 6 # D (nm) : 1.68175E+01 + 7 7 # w (nm) : 1.01517E+00 + +================================================== +Intermediate results before next temperature reduction + + Current temperature : 20.000 + Total number of functions evaluations : 2626 + Total time (s) for this cycle : 6.57500E+01 + Min function value so far : 1.00876E+00 + Total moves : 2625 + Downhill : 1106 + Accepted uphill : 1129 + Rejected uphill : 390 + Out of bounds trials : 1273 + New minima at this temperature : 2 + +Current optimal vector of parameters + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + +Step length + 1 1 # Global scale factor : 1.90000E+05 + 2 2 # Global shift factor : 2.00000E+01 + 3 3 # ( 1) Particle radius (nm) : 1.00000E+01 + 4 4 # ( 1) Dispersion of radius: 1.00000E+00 + 5 5 # ( 1) Height aspect ratio : 1.00000E+01 + 6 6 # D (nm) : 5.00000E+01 + 7 7 # w (nm) : 1.00000E+01 + +================================================== + SA achieved termination criteria ! + + Minimum value reached ! + +================================================== + Total time (sec) = 6.58750E+01 + Final temperature at completion = 2.00000E+01 + Number of accepted evaluations = 2235 + Total number of function evaluations = 2626 + Out of bounds function evaluations = 1273 +================================================== + Chi2 and RBragg without an with excluded areas + Chi2 ( 1) = 4.885E-01 4.885E-01 + RBragg( 1) = 2.374E-01 2.374E-01 + ExpRBragg( 1) = 8.684E-02 8.684E-02 + Goodness( 1) = 1.653E+00 1.653E+00 + Chi2 ( 2) = 5.202E-01 5.202E-01 + RBragg( 2) = 2.096E-01 2.096E-01 + ExpRBragg( 2) = 8.122E-02 8.122E-02 + Goodness( 2) = 1.607E+00 1.607E+00 + Chi2 tot = 1.009E+00 1.009E+00 + RBragg tot = 2.235E-01 2.235E-01 + ExpRBragg tot = 8.403E-02 8.403E-02 + Goodness tot = 1.630E+00 1.630E+00 +================================================== + 1 1 # Global scale factor : 1.08444E+05 + 2 2 # Global shift factor : 1.22237E+01 + 3 3 # ( 1) Particle radius (nm) : 5.00000E+00 + 4 4 # ( 1) Dispersion of radius: 2.00000E-01 + 5 5 # ( 1) Height aspect ratio : 1.00000E+00 + 6 6 # D (nm) : 1.50000E+01 + 7 7 # w (nm) : 3.00000E+00 + diff --git a/Tests/ReferenceData/IsGISAXS/ex-13/isgi_simulated_annealing.out b/Tests/ReferenceData/IsGISAXS/ex-13/isgi_simulated_annealing.out new file mode 100644 index 00000000000..2ac351c3310 --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-13/isgi_simulated_annealing.out @@ -0,0 +1,298 @@ +#================================================================================================ +# GISAXS OUTPUT FILE +#================================================================================================ +# Date and time : Thu Jan 17 18:26:46 2013 +# Input filename : C:\Program Files\IsGISAXS\examples\ex-13\simulated-annealing-example-solution.inp +# Fit filename : C:\Program Files\IsGISAXS\examples\ex-13\simulated-annealing-example.fit +# Fit with constraints : F +# Matrix of constraints filename : C:\Program Files\IsGISAXS\examples\ex-13\simulated-annealing-example.mat +# Data filename : C:\Program Files\IsGISAXS\examples\ex-13\simulated-annealing-example.dat +# Base filename : fit-example +# Type of calculation : simulated annealing +# Ewald construction : T +# Framework : DWBA +# Treatment of the diffuse scattering : DA +# Multilayer wavefields (Parratt-like) : 0 +# Required number of slices : 25 +# Actual number of slices in z : 1 +# Type of chi2 : 0 +# Error bar type : 1 +# Number of cuts : 2 +# Number of points per cut : 100 +# Number of fitted parameters : 7 +# Number of independent parameters : 7 +# Systematic error : 8.00000E-02 +# Global scale and shift factors : 1.08444E+05 1.22237E+01 +# Offset factors on alphaf and 2theta (deg) : 0.00000E+00 0.00000E+00 +#=====================================Beam and substrate parameters============================== +# Incident and scattered beam polarizations : ss +# Distribution of wavelength : none +# Wl0 - sigWl/Wl - FWHM-Wl (nm) : 1.00000E-01 0.00000E+00 0.00000E+00 +# Ranges of Wl (nm), width and # of points : 1.00000E-01 1.00000E-01 0.00000E+00 1 +# Distribution of incident angle : none +# Alphai - sigAlphai - FWHM-Ai (deg) : 2.00000E-01 0.00000E+00 0.00000E+00 +# Ranges of Alphai (deg), width and # of points : 2.00000E-01 2.00000E-01 0.00000E+00 1 +# Distribution of 2Theta incident angle : none +# 2Thetai - sig2Thetai - FWHM (deg) : 0.00000E+00 0.00000E+00 0.00000E+00 +# Ranges of 2Thetai (deg), width and # of points: 0.00000E+00 0.00000E+00 0.00000E+00 1 +# Substrate index of refraction (delta,beta): 6.00000E-06 2.00000E-08 +# Particle index of refraction (delta,beta): 6.00000E-04 2.00000E-08 +# Substrate roughness (nm) : 0.00000E+00 +# Layer thickness (nm) : 0.00000E+00 +# Layer index of refraction (delta,beta) : 1.00000E-05 5.00000E-07 +# Depth for the buried particle layer (nm): 0.00000E+00 +# Shell index of refraction (delta,beta) : 8.00000E-04 2.00000E-08 +#========================================Particle parameters===================================== +# Number of different particle type : 1 +#------------------------------------------------------------------------------------------------- +# Angle between base and facets (deg) : 5.47300E+01 +# Ratio between height for a cubooctahedron : 1.00000E+00 +# Flattening parameter of spheroid : 1.00000E+00 +# Truncation parameters for a facetted sphere : 8.00000E-01 8.00000E-01 +# Particle shell thickness dR-dH-dW(nnm) : 0.00000E+00 0.00000E+00 0.00000E+00 +# H uncoupled : T +# W uncoupled : F +# Particle type - Probability : cylinder 1.00000E+00 +# Distribution of radius R : gaussian +# R0 - sigR/R0 - FWHM (nm) : 5.00000E+00 2.00000E-01 2.35482E+00 +# Ranges of R (nm), width and # of points : 2.90360E-01 9.70964E+00 4.00000E+00 20 +# Distribution of height H : none +# H0/R0 - sigH/H0 - FWHM - rho_H : 1.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 +# Ranges of H/H0, width and # of points : 1.00000E+00 1.00000E+00 0.00000E+00 1 +# Distribution of height W : none +# W0/R0 - sigW/W0 - FWHM - rho_W : 1.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 +# Ranges of W/W0, width and # of points : 1.00000E+00 1.00000E+00 0.00000E+00 1 +# Distribution of orientations Z : none +# Z0 - sigZ - FWHM (deg) : 0.00000E+00 0.00000E+00 0.00000E+00 +# Ranges of Z (deg), width and # of points : 0.00000E+00 0.00000E+00 0.00000E+00 1 +#======================================Particle position parameters=============================== +# Distribution of particles : 1DDL +# Density of particles (nm-2) - L(nm) : 4.44444E-03 1.50000E+01 +# Size-distance coupling parameter : 0.00000E+00 +# Cut-off value for finite size effects : 1.00000E+07 +# Correlation function parameters (D,w,D1) : 1.50000E+01 3.00000E+00 2.50000E+01 +# Hard core parameters (sig(nm), eta) : 1.00000E+02 3.49066E+01 +# Statistical distribution : gau +# Pseudo Voigt parameter : 5.00000E-01 +#=========================================Derived parameters====================================== +# Mean wavelength (nm) : 1.00000E-01 +# Mean incident angle Alphai (deg) : 2.00000E-01 +# Mean incident angle 2Thetai (deg) : 0.00000E+00 +# Mean radius (nm) : 5.00000E+00 +# Mean gyration radius (nm) : 5.00000E+00 +# Mean height (nm) : 5.00000E+00 +# Mean width (nm) : 5.00000E+00 +# Mean height aspect ratio : 1.04623E+00 +# Mean width aspect ratio : 1.00000E+00 +# Mean volumes <V>, Sqrt(<V^2>) (nm^3) : 4.08407E+02 4.38136E+02 +# Mean particle orientationn (deg) : 0.00000E+00 +# Coverage : 3.63028E-01 +# Mean thickness (nm) : 1.81514E+00 +# Magic size coupling parameter : 2.88462E+00 + +#==========================================Data file============================================ +# Sin(twotheta) Sin(alphaf) Qx(nm-1) Qy(nm-1) Qz(nm-1) GISAXS Data2fit Error bar Iobs - Icalc Fitted +# Cut # = 1 Weight = 5.00000E-01 Scale = 1.00000E+00 Shift = 0.00000E+00 DeltaOmega = 0.00000E+00 DeltaAlphai = 0.00000E+00 +# Excluded area : F + 8.74674E-05 3.49065E-03 -2.40037E-07 5.49571E-03 4.38648E-01 1.87690E+04 2.31997E+04 1.86222E+03 4.43070E+03 1 + 4.37337E-04 3.49065E-03 -6.00838E-06 2.74785E-02 4.38648E-01 1.86047E+04 2.30475E+04 1.85004E+03 4.44275E+03 1 + 7.87207E-04 3.49065E-03 -1.94679E-05 4.94614E-02 4.38648E-01 1.83240E+04 2.27009E+04 1.82231E+03 4.37694E+03 1 + 1.13708E-03 3.49065E-03 -4.06187E-05 7.14444E-02 4.38648E-01 1.79032E+04 2.21797E+04 1.78062E+03 4.27651E+03 1 + 1.48695E-03 3.49065E-03 -6.94606E-05 9.34273E-02 4.38648E-01 1.73667E+04 2.15147E+04 1.72741E+03 4.14798E+03 1 + 1.83682E-03 3.49065E-03 -1.05994E-04 1.15410E-01 4.38648E-01 1.67484E+04 2.07483E+04 1.66610E+03 3.99985E+03 1 + 2.18669E-03 3.49065E-03 -1.50218E-04 1.37393E-01 4.38648E-01 1.60917E+04 1.99342E+04 1.60097E+03 3.84254E+03 1 + 2.53656E-03 3.49065E-03 -2.02133E-04 1.59376E-01 4.38648E-01 1.54499E+04 1.91387E+04 1.53733E+03 3.68876E+03 1 + 2.88643E-03 3.49065E-03 -2.61740E-04 1.81359E-01 4.38648E-01 1.48894E+04 1.84438E+04 1.48174E+03 3.55442E+03 1 + 3.23629E-03 3.49065E-03 -3.29036E-04 2.03341E-01 4.38648E-01 1.44934E+04 1.79529E+04 1.44247E+03 3.45948E+03 1 + 3.58616E-03 3.49065E-03 -4.04024E-04 2.25324E-01 4.38648E-01 1.43720E+04 1.78024E+04 1.43043E+03 3.43039E+03 1 + 3.93603E-03 3.49065E-03 -4.86705E-04 2.47307E-01 4.38648E-01 1.46797E+04 1.81839E+04 1.46095E+03 3.50420E+03 1 + 4.28590E-03 3.49065E-03 -5.77076E-04 2.69289E-01 4.38648E-01 1.56504E+04 1.93874E+04 1.55723E+03 3.73700E+03 1 + 4.63577E-03 3.49065E-03 -6.75139E-04 2.91272E-01 4.38648E-01 1.76657E+04 2.18860E+04 1.75712E+03 4.22027E+03 1 + 4.98564E-03 3.49065E-03 -7.80893E-04 3.13255E-01 4.38648E-01 2.13873E+04 2.65000E+04 2.12624E+03 5.11273E+03 1 + 5.33551E-03 3.49065E-03 -8.94339E-04 3.35238E-01 4.38648E-01 2.79819E+04 3.46759E+04 2.78031E+03 6.69402E+03 1 + 5.68538E-03 3.49065E-03 -1.01548E-03 3.57221E-01 4.38648E-01 3.92409E+04 4.86348E+04 3.89703E+03 9.39388E+03 1 + 6.03525E-03 3.49065E-03 -1.14430E-03 3.79204E-01 4.38648E-01 5.57464E+04 6.90981E+04 5.53409E+03 1.33517E+04 1 + 6.38512E-03 3.49065E-03 -1.28082E-03 4.01186E-01 4.38648E-01 6.79474E+04 8.42249E+04 6.74424E+03 1.62775E+04 1 + 6.73499E-03 3.49065E-03 -1.42504E-03 4.23169E-01 4.38648E-01 5.84464E+04 7.24457E+04 5.80190E+03 1.39993E+04 1 + 7.08486E-03 3.49065E-03 -1.57694E-03 4.45152E-01 4.38648E-01 3.80847E+04 4.72017E+04 3.78238E+03 9.11703E+03 1 + 7.43473E-03 3.49065E-03 -1.73654E-03 4.67135E-01 4.38648E-01 2.31080E+04 2.86339E+04 2.29695E+03 5.52590E+03 1 + 7.78460E-03 3.49065E-03 -1.90382E-03 4.89118E-01 4.38648E-01 1.44593E+04 1.79114E+04 1.43915E+03 3.45213E+03 1 + 8.13447E-03 3.49065E-03 -2.07880E-03 5.11101E-01 4.38648E-01 9.57447E+03 1.18554E+04 9.54662E+02 2.28093E+03 1 + 8.48434E-03 3.49065E-03 -2.26147E-03 5.33084E-01 4.38648E-01 6.72409E+03 8.32149E+03 6.71940E+02 1.59740E+03 1 + 8.92168E-03 3.49065E-03 -2.50063E-03 5.60562E-01 4.38648E-01 4.67064E+03 5.77565E+03 4.68260E+02 1.10501E+03 1 + 9.27154E-03 3.49065E-03 -2.70060E-03 5.82544E-01 4.38648E-01 3.68691E+03 4.55600E+03 3.70677E+02 8.69091E+02 1 + 9.62141E-03 3.49065E-03 -2.90827E-03 6.04527E-01 4.38648E-01 3.03138E+03 3.74328E+03 3.05649E+02 7.11904E+02 1 + 9.97128E-03 3.49065E-03 -3.12363E-03 6.26510E-01 4.38648E-01 2.57336E+03 3.17543E+03 2.60209E+02 6.02069E+02 1 + 1.03211E-02 3.49065E-03 -3.34665E-03 6.48490E-01 4.38648E-01 2.23664E+03 2.75792E+03 2.26797E+02 5.21282E+02 1 + 1.06710E-02 3.49065E-03 -3.57742E-03 6.70475E-01 4.38648E-01 1.97792E+03 2.43720E+03 2.01129E+02 4.59281E+02 1 + 1.10209E-02 3.49065E-03 -3.81588E-03 6.92459E-01 4.38648E-01 1.77543E+03 2.18617E+03 1.81036E+02 4.10742E+02 1 + 1.13708E-02 3.49065E-03 -4.06203E-03 7.14444E-01 4.38648E-01 1.62068E+03 1.99434E+03 1.65679E+02 3.73655E+02 1 + 1.17206E-02 3.49065E-03 -4.31580E-03 7.36423E-01 4.38648E-01 1.51156E+03 1.85902E+03 1.54846E+02 3.47463E+02 1 + 1.20705E-02 3.49065E-03 -4.57734E-03 7.58407E-01 4.38648E-01 1.44547E+03 1.77709E+03 1.48286E+02 3.31625E+02 1 + 1.24204E-02 3.49065E-03 -4.84658E-03 7.80392E-01 4.38648E-01 1.41492E+03 1.73923E+03 1.45254E+02 3.24313E+02 1 + 1.27702E-02 3.49065E-03 -5.12342E-03 8.02370E-01 4.38648E-01 1.40690E+03 1.72931E+03 1.44460E+02 3.22405E+02 1 + 1.31201E-02 3.49065E-03 -5.40804E-03 8.24355E-01 4.38648E-01 1.40647E+03 1.72879E+03 1.44418E+02 3.22321E+02 1 + 1.34700E-02 3.49065E-03 -5.70036E-03 8.46340E-01 4.38648E-01 1.40126E+03 1.72234E+03 1.43902E+02 3.21081E+02 1 + 1.38198E-02 3.49065E-03 -6.00028E-03 8.68318E-01 4.38648E-01 1.38409E+03 1.70107E+03 1.42198E+02 3.16977E+02 1 + 1.41697E-02 3.49065E-03 -6.30798E-03 8.90303E-01 4.38648E-01 1.35284E+03 1.66234E+03 1.39097E+02 3.09498E+02 1 + 1.45196E-02 3.49065E-03 -6.62338E-03 9.12288E-01 4.38648E-01 1.30881E+03 1.60777E+03 1.34727E+02 2.98957E+02 1 + 1.48694E-02 3.49065E-03 -6.94637E-03 9.34266E-01 4.38648E-01 1.25493E+03 1.54095E+03 1.29375E+02 2.86021E+02 1 + 1.52193E-02 3.49065E-03 -7.27716E-03 9.56251E-01 4.38648E-01 1.19434E+03 1.46584E+03 1.23359E+02 2.71502E+02 1 + 1.55692E-02 3.49065E-03 -7.61564E-03 9.78236E-01 4.38648E-01 1.12981E+03 1.38585E+03 1.16951E+02 2.56040E+02 1 + 1.59190E-02 3.49065E-03 -7.96171E-03 1.00021E+00 4.38648E-01 1.06348E+03 1.30359E+03 1.10360E+02 2.40114E+02 1 + 1.62689E-02 3.49065E-03 -8.31558E-03 1.02220E+00 4.38648E-01 9.96830E+02 1.22097E+03 1.03739E+02 2.24140E+02 1 + 1.66188E-02 3.49065E-03 -8.67714E-03 1.04418E+00 4.38648E-01 9.31017E+02 1.13937E+03 9.71989E+01 2.08353E+02 1 + 1.69687E-02 3.49065E-03 -9.04640E-03 1.06617E+00 4.38648E-01 8.66935E+02 1.05993E+03 9.08296E+01 1.92995E+02 1 + 1.73185E-02 3.49065E-03 -9.42324E-03 1.08815E+00 4.38648E-01 8.05396E+02 9.83608E+02 8.47084E+01 1.78212E+02 1 + 1.76684E-02 3.49065E-03 -9.80789E-03 1.11013E+00 4.38648E-01 7.47088E+02 9.11317E+02 7.89082E+01 1.64229E+02 1 + 1.80183E-02 3.49065E-03 -1.02002E-02 1.13212E+00 4.38648E-01 6.92662E+02 8.43839E+02 7.34918E+01 1.51177E+02 1 + 1.83681E-02 3.49065E-03 -1.06002E-02 1.15409E+00 4.38648E-01 6.42619E+02 7.81776E+02 6.85076E+01 1.39157E+02 1 + 1.87180E-02 3.49065E-03 -1.10079E-02 1.17608E+00 4.38648E-01 5.97219E+02 7.25488E+02 6.39845E+01 1.28269E+02 1 + 1.90679E-02 3.49065E-03 -1.14233E-02 1.19806E+00 4.38648E-01 5.56547E+02 6.75061E+02 5.99299E+01 1.18514E+02 1 + 1.94178E-02 3.49065E-03 -1.18464E-02 1.22005E+00 4.38648E-01 5.20461E+02 6.30320E+02 5.63299E+01 1.09859E+02 1 + 1.97676E-02 3.49065E-03 -1.22771E-02 1.24203E+00 4.38648E-01 4.88657E+02 5.90877E+02 5.31540E+01 1.02220E+02 1 + 2.01175E-02 3.49065E-03 -1.27157E-02 1.26401E+00 4.38648E-01 4.60686E+02 5.56197E+02 5.03594E+01 9.55110E+01 1 + 2.04674E-02 3.49065E-03 -1.31619E-02 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1 + 2.68525E-02 3.49065E-03 -2.26566E-02 1.68718E+00 4.38648E-01 2.06152E+02 2.40591E+02 2.47194E+01 3.44393E+01 1 + 2.72024E-02 3.49065E-03 -2.32510E-02 1.70917E+00 4.38648E-01 1.98578E+02 2.31200E+02 2.39437E+01 3.26222E+01 1 + 2.75523E-02 3.49065E-03 -2.38531E-02 1.73115E+00 4.38648E-01 1.91391E+02 2.22288E+02 2.32061E+01 3.08974E+01 1 + 2.79022E-02 3.49065E-03 -2.44629E-02 1.75314E+00 4.38648E-01 1.84575E+02 2.13837E+02 2.25052E+01 2.92621E+01 1 + 2.82520E-02 3.49065E-03 -2.50803E-02 1.77511E+00 4.38648E-01 1.78115E+02 2.05824E+02 2.18392E+01 2.77091E+01 1 + 2.86019E-02 3.49065E-03 -2.57055E-02 1.79710E+00 4.38648E-01 1.71988E+02 1.98227E+02 2.12063E+01 2.62391E+01 1 + 2.89518E-02 3.49065E-03 -2.63384E-02 1.81908E+00 4.38648E-01 1.66176E+02 1.91020E+02 2.06045E+01 2.48441E+01 1 + 2.93016E-02 3.49065E-03 -2.69788E-02 1.84106E+00 4.38648E-01 1.60660E+02 1.84179E+02 2.00320E+01 2.35188E+01 1 + 2.96515E-02 3.49065E-03 -2.76271E-02 1.86305E+00 4.38648E-01 1.55418E+02 1.77678E+02 1.94865E+01 2.22599E+01 1 + 3.00014E-02 3.49065E-03 -2.82832E-02 1.88503E+00 4.38648E-01 1.50432E+02 1.71496E+02 1.89664E+01 2.10636E+01 1 + 3.03513E-02 3.49065E-03 -2.89469E-02 1.90702E+00 4.38648E-01 1.45685E+02 1.65610E+02 1.84700E+01 1.99246E+01 1 + 3.07011E-02 3.49065E-03 -2.96181E-02 1.92900E+00 4.38648E-01 1.41162E+02 1.59999E+02 1.79955E+01 1.88370E+01 1 + 3.10510E-02 3.49065E-03 -3.02972E-02 1.95098E+00 4.38648E-01 1.36845E+02 1.54646E+02 1.75415E+01 1.78013E+01 1 + 3.14009E-02 3.49065E-03 -3.09841E-02 1.97296E+00 4.38648E-01 1.32721E+02 1.49532E+02 1.71066E+01 1.68108E+01 1 + 3.17507E-02 3.49065E-03 -3.16784E-02 1.99494E+00 4.38648E-01 1.28780E+02 1.44644E+02 1.66896E+01 1.58636E+01 1 + 3.21006E-02 3.49065E-03 -3.23806E-02 2.01693E+00 4.38648E-01 1.25009E+02 1.39967E+02 1.62895E+01 1.49581E+01 1 + 3.24505E-02 3.49065E-03 -3.30906E-02 2.03891E+00 4.38648E-01 1.21398E+02 1.35490E+02 1.59053E+01 1.40920E+01 1 + 3.28003E-02 3.49065E-03 -3.38080E-02 2.06089E+00 4.38648E-01 1.17940E+02 1.31200E+02 1.55360E+01 1.32604E+01 1 + 3.31502E-02 3.49065E-03 -3.45334E-02 2.08288E+00 4.38648E-01 1.14624E+02 1.27088E+02 1.51808E+01 1.24644E+01 1 + 3.35001E-02 3.49065E-03 -3.52664E-02 2.10486E+00 4.38648E-01 1.11443E+02 1.23144E+02 1.48390E+01 1.17005E+01 1 + 3.38499E-02 3.49065E-03 -3.60070E-02 2.12684E+00 4.38648E-01 1.08393E+02 1.19361E+02 1.45101E+01 1.09677E+01 1 + 3.41998E-02 3.49065E-03 -3.67554E-02 2.14882E+00 4.38648E-01 1.05465E+02 1.15729E+02 1.41931E+01 1.02642E+01 1 + 3.45496E-02 3.49065E-03 -3.75114E-02 2.17080E+00 4.38648E-01 1.02654E+02 1.12243E+02 1.38879E+01 9.58913E+00 1 + 3.48995E-02 3.49065E-03 -3.82752E-02 2.19279E+00 4.38648E-01 9.99532E+01 1.08893E+02 1.35935E+01 8.93977E+00 1 +# Cut # = 2 Weight = 5.00000E-01 Scale = 1.00000E+00 Shift = 0.00000E+00 DeltaOmega = 0.00000E+00 DeltaAlphai = 0.00000E+00 +# Excluded area : F + 6.42277E-03 8.74674E-05 -9.13430E-04 4.03555E-01 2.24820E-01 1.80160E+02 2.01859E+02 2.15091E+01 2.16987E+01 1 + 6.42277E-03 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3.14009E-02 -3.18968E-02 4.03356E-01 2.19230E+00 9.41815E+02 1.13154E+03 9.65712E+01 1.89725E+02 1 + 6.42277E-03 3.17507E-02 -3.25911E-02 4.03351E-01 2.21428E+00 8.98263E+02 1.07994E+03 9.24341E+01 1.81677E+02 1 + 6.42277E-03 3.21006E-02 -3.32934E-02 4.03347E-01 2.23626E+00 8.52136E+02 1.02513E+03 8.80388E+01 1.72994E+02 1 + 6.42277E-03 3.24505E-02 -3.40033E-02 4.03342E-01 2.25825E+00 8.03972E+02 9.67674E+02 8.34301E+01 1.63702E+02 1 + 6.42277E-03 3.28003E-02 -3.47207E-02 4.03337E-01 2.28023E+00 7.54314E+02 9.08246E+02 7.86618E+01 1.53932E+02 1 + 6.42277E-03 3.31502E-02 -3.54461E-02 4.03333E-01 2.30221E+00 7.03664E+02 8.47480E+02 7.37842E+01 1.43816E+02 1 + 6.42277E-03 3.35001E-02 -3.61791E-02 4.03328E-01 2.32420E+00 6.52555E+02 7.86008E+02 6.88475E+01 1.33453E+02 1 + 6.42277E-03 3.38499E-02 -3.69196E-02 4.03323E-01 2.34618E+00 6.01512E+02 7.24448E+02 6.39009E+01 1.22936E+02 1 + 6.42277E-03 3.41998E-02 -3.76681E-02 4.03318E-01 2.36816E+00 5.50995E+02 6.63396E+02 5.89915E+01 1.12401E+02 1 + 6.42277E-03 3.45496E-02 -3.84240E-02 4.03314E-01 2.39014E+00 5.01503E+02 6.03423E+02 5.41644E+01 1.01920E+02 1 + 6.42277E-03 3.48995E-02 -3.91879E-02 4.03309E-01 2.41212E+00 4.53447E+02 5.45070E+02 4.94623E+01 9.16231E+01 1 diff --git a/Tests/ReferenceData/IsGISAXS/ex-15/SSCA-25.out b/Tests/ReferenceData/IsGISAXS/ex-15/SSCA-25.out new file mode 100755 index 00000000000..9d98655c792 --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-15/SSCA-25.out @@ -0,0 +1,22583 @@ +#================================================================================================ +# GISAXS OUTPUT FILE +#================================================================================================ +# Date and time : Wed Apr 30 22:15:53 2008 +# Input filename : C:\Documents and Settings\Lazzari\Mes documents\Fortran\IsGISAXS\IsGISAXS_new\examples\ex-15\SSCA.inp +# Base filename : SSCA +# Type of calculation : simulation +# Ewald construction : T +# Framework : BA +# Treatment of the diffuse scattering : SSCA +# Multilayer wavefields (Parratt-like) : 0 +# Required number of slices : 25 +# Actual number of slices in z : 14 +# Grid sizes (#) and limits (deg) : 150 150 5.00000E-02 1.50000E+00 5.00000E-02 1.50000E+00 +#=====================================Beam and substrate parameters============================== +# Incident and scattered beam polarizations : ss +# Distribution of wavelength : none +# Wl0 - sigWl/Wl - FWHM-Wl (nm) : 1.00000E-01 0.00000E+00 0.00000E+00 +# Ranges of Wl (nm), width and # of points : 1.00000E-01 1.00000E-01 0.00000E+00 1 +# Distribution of incident angle : none +# Alphai - sigAlphai - FWHM-Ai (deg) : 2.00000E-01 0.00000E+00 0.00000E+00 +# Ranges of Alphai (deg), width and # of points : 2.00000E-01 2.00000E-01 0.00000E+00 1 +# Distribution of 2Theta incident angle : none +# 2Thetai - sig2Thetai - FWHM (deg) : 0.00000E+00 0.00000E+00 0.00000E+00 +# Ranges of 2Thetai (deg), width and # of points: 0.00000E+00 0.00000E+00 0.00000E+00 1 +# Substrate index of refraction (delta,beta): 6.00000E-06 2.00000E-08 +# Particle index of refraction (delta,beta): 6.00000E-04 2.00000E-08 +# Substrate roughness (nm) : 0.00000E+00 +# Layer thickness (nm) : 0.00000E+00 +# Layer index of refraction (delta,beta) : 1.00000E-05 5.00000E-07 +# Depth for the buried particle layer (nm): 0.00000E+00 +# Shell index of refraction (delta,beta) : 8.00000E-04 2.00000E-08 +#========================================Particle parameters===================================== +# Number of different particle type : 1 +#------------------------------------------------------------------------------------------------- +# Angle between base and facets (deg) : 5.47300E+01 +# Ratio between height for a cubooctahedron : 1.00000E+00 +# Flattening parameter of spheroid : 1.00000E+00 +# Truncation parameters : 8.00000E-01 8.00000E-01 +# Particle shell thickness dR-dH-dW(nnm) : 0.00000E+00 0.00000E+00 0.00000E+00 +# H uncoupled : F +# W uncoupled : F +# Particle type - Probability : cylinder 1.00000E+00 +# Distribution of radius R : gaussian +# R0 - sigR/R0 - FWHM (nm) : 5.00000E+00 2.50000E-01 2.94353E+00 +# Ranges of R (nm), width and # of points : 1.00000E-05 1.08871E+01 4.00000E+00 30 +# Distribution of height H : none +# H0/R0 - sigH/H0 - FWHM - rho_H : 1.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 +# Ranges of H/H0, width and # of points : 1.00000E+00 1.00000E+00 0.00000E+00 1 +# Distribution of height W : none +# W0/R0 - sigW/W0 - FWHM - rho_W : 1.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 +# Ranges of W/W0, width and # of points : 1.00000E+00 1.00000E+00 0.00000E+00 1 +# Distribution of orientations Z : none +# Z0 - sigZ - FWHM (deg) : 0.00000E+00 0.00000E+00 0.00000E+00 +# Ranges of Z (deg), width and # of points : 0.00000E+00 0.00000E+00 0.00000E+00 1 +#======================================Particle position parameters=============================== +# Distribution of particles : 1DDL +# Density of particles (nm-2) - L(nm) : 4.44444E-03 1.50000E+01 +# Size-distance coupling parameter : 4.02698E+00 +# Cut-off value for finite size effects : 1.00000E+03 +# Correlation function parameters (D,w,D1) : 1.50000E+01 5.00000E+00 2.50000E+01 +# Hard core parameters (eta, CxR, sigma(nm)) : 3.00000E-01 1.00000E+00 1.00002E+01 +# Statistical distribution : gau +# Pseudo Voigt parameter : 5.00000E-01 +#=========================================Derived parameters====================================== +# Mean wavelength (nm) : 1.00000E-01 +# Mean incident angle Alphai (deg) : 2.00000E-01 +# Mean incident angle 2Thetai (deg) : 0.00000E+00 +# Mean radius (nm) : 5.00008E+00 +# Mean gyration radius (nm) : 5.00008E+00 +# Mean height (nm) : 5.00008E+00 +# Mean width (nm) : 5.00008E+00 +# Mean height aspect ratio : 1.00000E+00 +# Mean width aspect ratio : 1.00000E+00 +# Mean volumes +, Sqrt(<V^2>) (nm^3) : 4.66335E+02 5.71361E+02 +# Mean particle orientationn (deg) : 0.00000E+00 +# Coverage : 3.70887E-01 +# Mean thickness (nm) : 2.07260E+00 +# Magic size coupling parameter : 4.02698E+00 + +#==========================================Data file============================================ +# Sin(twotheta) Sin(alphaf) Qx(nm-1) Qy(nm-1) Qz(nm-1) Qpar(nm-1) GISAXS IntFU Structure factor MFF(1) MFF(2) Diffuse Scattering + 8.72665E-04 8.72665E-04 3.34944E-04 5.48311E-02 2.74155E-01 5.48321E-02 6.07117E+03 5.74522E-01 2.19346E+04 3.40965E+04 2.34096E+04 1.06870E+04 + 8.72665E-04 1.04249E-03 3.24726E-04 5.48311E-02 2.84826E-01 5.48321E-02 5.97366E+03 5.74522E-01 2.14973E+04 3.33493E+04 2.29413E+04 1.04080E+04 + 8.72665E-04 1.21232E-03 3.12696E-04 5.48311E-02 2.95496E-01 5.48320E-02 5.87436E+03 5.74523E-01 2.10515E+04 3.25891E+04 2.24639E+04 1.01252E+04 + 8.72665E-04 1.38215E-03 2.98854E-04 5.48311E-02 3.06167E-01 5.48319E-02 5.77348E+03 5.74523E-01 2.05979E+04 3.18173E+04 2.19782E+04 9.83911E+03 + 8.72665E-04 1.55197E-03 2.83199E-04 5.48311E-02 3.16838E-01 5.48318E-02 5.67117E+03 5.74523E-01 2.01373E+04 3.10353E+04 2.14850E+04 9.55034E+03 + 8.72665E-04 1.72180E-03 2.65733E-04 5.48310E-02 3.27508E-01 5.48317E-02 5.56763E+03 5.74523E-01 1.96705E+04 3.02446E+04 2.09851E+04 9.25951E+03 + 8.72665E-04 1.89163E-03 2.46454E-04 5.48310E-02 3.38179E-01 5.48316E-02 5.46303E+03 5.74524E-01 1.91983E+04 2.94467E+04 2.04795E+04 8.96722E+03 + 8.72665E-04 2.06146E-03 2.25363E-04 5.48310E-02 3.48849E-01 5.48315E-02 5.35755E+03 5.74524E-01 1.87214E+04 2.86429E+04 1.99689E+04 8.67407E+03 + 8.72665E-04 2.23128E-03 2.02460E-04 5.48310E-02 3.59520E-01 5.48314E-02 5.25135E+03 5.74524E-01 1.82407E+04 2.78348E+04 1.94541E+04 8.38065E+03 + 8.72665E-04 2.40111E-03 1.77745E-04 5.48310E-02 3.70190E-01 5.48313E-02 5.14461E+03 5.74525E-01 1.77569E+04 2.70236E+04 1.89361E+04 8.08754E+03 + 8.72665E-04 2.57094E-03 1.51218E-04 5.48309E-02 3.80861E-01 5.48312E-02 5.03751E+03 5.74525E-01 1.72707E+04 2.62109E+04 1.84155E+04 7.79531E+03 + 8.72665E-04 2.74077E-03 1.22878E-04 5.48309E-02 3.91532E-01 5.48311E-02 4.93020E+03 5.74525E-01 1.67830E+04 2.53978E+04 1.78933E+04 7.50451E+03 + 8.72665E-04 2.91059E-03 9.27264E-05 5.48309E-02 4.02202E-01 5.48310E-02 4.82285E+03 5.74525E-01 1.62944E+04 2.45859E+04 1.73703E+04 7.21567E+03 + 8.72665E-04 3.08042E-03 6.07625E-05 5.48309E-02 4.12873E-01 5.48309E-02 4.71562E+03 5.74525E-01 1.58057E+04 2.37764E+04 1.68471E+04 6.92932E+03 + 8.72665E-04 3.25025E-03 2.69864E-05 5.48308E-02 4.23543E-01 5.48308E-02 4.60865E+03 5.74526E-01 1.53177E+04 2.29705E+04 1.63246E+04 6.64596E+03 + 8.72665E-04 3.42008E-03 -8.60187E-06 5.48308E-02 4.34214E-01 5.48308E-02 4.50210E+03 5.74526E-01 1.48309E+04 2.21696E+04 1.58035E+04 6.36608E+03 + 8.72665E-04 3.58990E-03 -4.60023E-05 5.48308E-02 4.44884E-01 5.48308E-02 4.39611E+03 5.74526E-01 1.43462E+04 2.13748E+04 1.52846E+04 6.09013E+03 + 8.72665E-04 3.75973E-03 -8.52150E-05 5.48307E-02 4.55555E-01 5.48308E-02 4.29082E+03 5.74526E-01 1.38642E+04 2.05872E+04 1.47686E+04 5.81857E+03 + 8.72665E-04 3.92956E-03 -1.26240E-04 5.48307E-02 4.66225E-01 5.48309E-02 4.18636E+03 5.74526E-01 1.33854E+04 1.98080E+04 1.42562E+04 5.55181E+03 + 8.72665E-04 4.09939E-03 -1.69077E-04 5.48307E-02 4.76896E-01 5.48309E-02 4.08285E+03 5.74525E-01 1.29107E+04 1.90382E+04 1.37480E+04 5.29025E+03 + 8.72665E-04 4.26921E-03 -2.13726E-04 5.48306E-02 4.87567E-01 5.48310E-02 3.98042E+03 5.74525E-01 1.24405E+04 1.82790E+04 1.32447E+04 5.03426E+03 + 8.72665E-04 4.43904E-03 -2.60188E-04 5.48306E-02 4.98237E-01 5.48312E-02 3.87918E+03 5.74525E-01 1.19754E+04 1.75311E+04 1.27469E+04 4.78419E+03 + 8.72665E-04 4.60887E-03 -3.08461E-04 5.48305E-02 5.08908E-01 5.48314E-02 3.77923E+03 5.74524E-01 1.15160E+04 1.67956E+04 1.22553E+04 4.54035E+03 + 8.72665E-04 4.77869E-03 -3.58547E-04 5.48305E-02 5.19578E-01 5.48317E-02 3.68068E+03 5.74523E-01 1.10628E+04 1.60733E+04 1.17703E+04 4.30306E+03 + 8.72665E-04 4.94852E-03 -4.10445E-04 5.48305E-02 5.30249E-01 5.48320E-02 3.58362E+03 5.74523E-01 1.06164E+04 1.53651E+04 1.12925E+04 4.07257E+03 + 8.72665E-04 5.11835E-03 -4.64155E-04 5.48304E-02 5.40919E-01 5.48324E-02 3.48814E+03 5.74522E-01 1.01771E+04 1.46717E+04 1.08225E+04 3.84913E+03 + 8.72665E-04 5.28818E-03 -5.19678E-04 5.48304E-02 5.51590E-01 5.48328E-02 3.39431E+03 5.74520E-01 9.74554E+03 1.39937E+04 1.03607E+04 3.63296E+03 + 8.72665E-04 5.45800E-03 -5.77013E-04 5.48303E-02 5.62261E-01 5.48333E-02 3.30221E+03 5.74519E-01 9.32204E+03 1.33319E+04 9.90762E+03 3.42425E+03 + 8.72665E-04 5.62783E-03 -6.36160E-04 5.48303E-02 5.72931E-01 5.48340E-02 3.21191E+03 5.74518E-01 8.90700E+03 1.26867E+04 9.46359E+03 3.22315E+03 + 8.72665E-04 5.79766E-03 -6.97119E-04 5.48302E-02 5.83602E-01 5.48346E-02 3.12347E+03 5.74516E-01 8.50080E+03 1.20589E+04 9.02906E+03 3.02982E+03 + 8.72665E-04 5.96749E-03 -7.59890E-04 5.48302E-02 5.94272E-01 5.48354E-02 3.03693E+03 5.74514E-01 8.10378E+03 1.14487E+04 8.60437E+03 2.84436E+03 + 8.72665E-04 6.13731E-03 -8.24474E-04 5.48301E-02 6.04943E-01 5.48363E-02 2.95235E+03 5.74511E-01 7.71623E+03 1.08567E+04 8.18986E+03 2.66685E+03 + 8.72665E-04 6.30714E-03 -8.90870E-04 5.48300E-02 6.15613E-01 5.48373E-02 2.86976E+03 5.74509E-01 7.33845E+03 1.02832E+04 7.78582E+03 2.49736E+03 + 8.72665E-04 6.47697E-03 -9.59078E-04 5.48300E-02 6.26284E-01 5.48384E-02 2.78919E+03 5.74506E-01 6.97066E+03 9.72844E+03 7.39253E+03 2.33591E+03 + 8.72665E-04 6.64680E-03 -1.02910E-03 5.48299E-02 6.36955E-01 5.48396E-02 2.71068E+03 5.74503E-01 6.61311E+03 9.19273E+03 7.01021E+03 2.18252E+03 + 8.72665E-04 6.81662E-03 -1.10093E-03 5.48299E-02 6.47625E-01 5.48409E-02 2.63425E+03 5.74499E-01 6.26596E+03 8.67625E+03 6.63907E+03 2.03718E+03 + 8.72665E-04 6.98645E-03 -1.17458E-03 5.48298E-02 6.58296E-01 5.48424E-02 2.55989E+03 5.74496E-01 5.92940E+03 8.17914E+03 6.27929E+03 1.89985E+03 + 8.72665E-04 7.15628E-03 -1.25003E-03 5.48297E-02 6.68966E-01 5.48440E-02 2.48764E+03 5.74491E-01 5.60354E+03 7.70147E+03 5.93101E+03 1.77047E+03 + 8.72665E-04 7.32611E-03 -1.32730E-03 5.48297E-02 6.79637E-01 5.48457E-02 2.41748E+03 5.74487E-01 5.28849E+03 7.24329E+03 5.59434E+03 1.64895E+03 + 8.72665E-04 7.49593E-03 -1.40639E-03 5.48296E-02 6.90307E-01 5.48476E-02 2.34943E+03 5.74482E-01 4.98434E+03 6.80458E+03 5.26937E+03 1.53521E+03 + 8.72665E-04 7.66576E-03 -1.48728E-03 5.48295E-02 7.00978E-01 5.48497E-02 2.28346E+03 5.74476E-01 4.69114E+03 6.38527E+03 4.95615E+03 1.42911E+03 + 8.72665E-04 7.83559E-03 -1.56999E-03 5.48294E-02 7.11649E-01 5.48519E-02 2.21956E+03 5.74471E-01 4.40890E+03 5.98526E+03 4.65473E+03 1.33053E+03 + 8.72665E-04 8.00542E-03 -1.65451E-03 5.48294E-02 7.22319E-01 5.48543E-02 2.15773E+03 5.74464E-01 4.13763E+03 5.60438E+03 4.36508E+03 1.23930E+03 + 8.72665E-04 8.17524E-03 -1.74084E-03 5.48293E-02 7.32990E-01 5.48569E-02 2.09794E+03 5.74458E-01 3.87730E+03 5.24246E+03 4.08720E+03 1.15526E+03 + 8.72665E-04 8.34507E-03 -1.82898E-03 5.48292E-02 7.43660E-01 5.48597E-02 2.04016E+03 5.74450E-01 3.62786E+03 4.89924E+03 3.82103E+03 1.07821E+03 + 8.72665E-04 8.51490E-03 -1.91894E-03 5.48291E-02 7.54331E-01 5.48627E-02 1.98436E+03 5.74442E-01 3.38925E+03 4.57446E+03 3.56650E+03 1.00796E+03 + 8.72665E-04 8.68473E-03 -2.01070E-03 5.48291E-02 7.65001E-01 5.48659E-02 1.93052E+03 5.74434E-01 3.16136E+03 4.26780E+03 3.32351E+03 9.44288E+02 + 8.72665E-04 8.85455E-03 -2.10428E-03 5.48290E-02 7.75672E-01 5.48693E-02 1.87859E+03 5.74425E-01 2.94409E+03 3.97892E+03 3.09195E+03 8.86976E+02 + 8.72665E-04 9.02438E-03 -2.19968E-03 5.48289E-02 7.86343E-01 5.48730E-02 1.82854E+03 5.74416E-01 2.73729E+03 3.70745E+03 2.87166E+03 8.35786E+02 + 8.72665E-04 9.19421E-03 -2.29688E-03 5.48288E-02 7.97013E-01 5.48769E-02 1.78032E+03 5.74405E-01 2.54080E+03 3.45297E+03 2.66250E+03 7.90474E+02 + 8.72665E-04 9.36403E-03 -2.39590E-03 5.48287E-02 8.07684E-01 5.48810E-02 1.73390E+03 5.74395E-01 2.35446E+03 3.21506E+03 2.46428E+03 7.50787E+02 + 8.72665E-04 9.53386E-03 -2.49673E-03 5.48286E-02 8.18354E-01 5.48855E-02 1.68922E+03 5.74383E-01 2.17808E+03 2.99326E+03 2.27680E+03 7.16467E+02 + 8.72665E-04 9.70369E-03 -2.59937E-03 5.48285E-02 8.29025E-01 5.48901E-02 1.64625E+03 5.74371E-01 2.01143E+03 2.78710E+03 2.09985E+03 6.87249E+02 + 8.72665E-04 9.87352E-03 -2.70383E-03 5.48285E-02 8.39695E-01 5.48951E-02 1.60492E+03 5.74358E-01 1.85431E+03 2.59606E+03 1.93320E+03 6.62863E+02 + 8.72665E-04 1.00433E-02 -2.81010E-03 5.48284E-02 8.50366E-01 5.49003E-02 1.56519E+03 5.74344E-01 1.70647E+03 2.41964E+03 1.77660E+03 6.43039E+02 + 8.72665E-04 1.02132E-02 -2.91818E-03 5.48283E-02 8.61037E-01 5.49059E-02 1.52701E+03 5.74330E-01 1.56766E+03 2.25731E+03 1.62981E+03 6.27501E+02 + 8.72665E-04 1.03830E-02 -3.02807E-03 5.48282E-02 8.71707E-01 5.49117E-02 1.49032E+03 5.74315E-01 1.43762E+03 2.10852E+03 1.49255E+03 6.15975E+02 + 8.72665E-04 1.05528E-02 -3.13977E-03 5.48281E-02 8.82378E-01 5.49179E-02 1.45507E+03 5.74299E-01 1.31608E+03 1.97272E+03 1.36454E+03 6.08184E+02 + 8.72665E-04 1.07227E-02 -3.25329E-03 5.48280E-02 8.93048E-01 5.49244E-02 1.42122E+03 5.74282E-01 1.20274E+03 1.84935E+03 1.24549E+03 6.03856E+02 + 8.72665E-04 1.08925E-02 -3.36862E-03 5.48279E-02 9.03719E-01 5.49313E-02 1.38870E+03 5.74264E-01 1.09731E+03 1.73783E+03 1.13511E+03 6.02718E+02 + 8.72665E-04 1.10623E-02 -3.48576E-03 5.48278E-02 9.14389E-01 5.49385E-02 1.35746E+03 5.74245E-01 9.99506E+02 1.63760E+03 1.03310E+03 6.04500E+02 + 8.72665E-04 1.12321E-02 -3.60472E-03 5.48277E-02 9.25060E-01 5.49460E-02 1.32745E+03 5.74225E-01 9.09005E+02 1.54808E+03 9.39139E+02 6.08939E+02 + 8.72665E-04 1.14020E-02 -3.72548E-03 5.48276E-02 9.35731E-01 5.49540E-02 1.29862E+03 5.74205E-01 8.25500E+02 1.46869E+03 8.52919E+02 6.15772E+02 + 8.72665E-04 1.15718E-02 -3.84806E-03 5.48275E-02 9.46401E-01 5.49623E-02 1.27091E+03 5.74183E-01 7.48676E+02 1.39887E+03 7.74123E+02 6.24745E+02 + 8.72665E-04 1.17416E-02 -3.97245E-03 5.48273E-02 9.57072E-01 5.49711E-02 1.24428E+03 5.74160E-01 6.78219E+02 1.33804E+03 7.02429E+02 6.35610E+02 + 8.72665E-04 1.19114E-02 -4.09866E-03 5.48272E-02 9.67742E-01 5.49802E-02 1.21867E+03 5.74136E-01 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9.72223E-01 + 2.61769E-02 2.60071E-02 -4.23932E-02 1.64419E+00 1.85340E+00 1.64474E+00 1.39091E+00 1.00000E+00 2.73500E-10 1.39091E+00 4.28289E-01 9.62625E-01 + 2.61769E-02 2.61769E-02 -4.26716E-02 1.64418E+00 1.86407E+00 1.64474E+00 1.37205E+00 1.00000E+00 2.97453E-10 1.37205E+00 4.18879E-01 9.53169E-01 diff --git a/Tests/ReferenceData/IsGISAXS/ex-15/SSCA.inp b/Tests/ReferenceData/IsGISAXS/ex-15/SSCA.inp new file mode 100755 index 00000000000..32afaf36492 --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-15/SSCA.inp @@ -0,0 +1,74 @@ +########################################## +# GISAXS SIMULATIONS : INPUT PARAMETERS +########################################### + +# Base filename +SSCA +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + BA SSCA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0.05 1.5 0.05 1.5 150 150 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +1 +# Particle type, Probability +cylinder 1 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 +# H_uncoupled, W_uncoupled + F T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 gaussian 0.25 0.1 11 30 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + 1DDL +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 15 5 gau 0.5 4.02698E+00 1000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. F + Xi(deg), Xi_distribution, SigmaXi(deg), Ximin(deg), Ximax(deg), nXi, xXi + 0 gate 20 0. 240. 3 -2 + Domain sizes DL(nm), DL_distribution, SigmaDL/DL, DLmin(nm), DLmax(nm), nDL, XDL + 20000 20000 none 0.2 0.2 200 200 10000 10000 10 10 -2 -2 +# Imperfect lattice : Rod description, Rod shape, + rec_ellip cau cau + Correlation lenghts(nm), Rod orientation(deg) + 3000 1000 0 90 +# Paracrystal : Probability description + ellip + Disorder factors w(nm), DL-statistical distribution and rod orientation (deg) + 0.5 0.5 0.5 0.5 + cau cau cau cau + 0 90 0 90 +# Pattern : Regular pattern content, Number of particles per pattern + F 2 + Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1 + 0. 0. 0. 0. 0. + 0.5 0.5 0. 0. 0. + diff --git a/Tests/ReferenceData/IsGISAXS/ex-15/isgi_SSCA.ima b/Tests/ReferenceData/IsGISAXS/ex-15/isgi_SSCA.ima new file mode 100644 index 00000000000..03f512c10b8 --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-15/isgi_SSCA.ima @@ -0,0 +1,150 @@ + 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Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0. 2 0 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +2 +# Particle type, Probability +cylinder 0.95 +cylinder 0.05 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 + 0 0 0 +# H_uncoupled, W_uncoupled + T T + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 gaussian 0.2 0.1 11 150 6 + 10 gaussian 0.02 0.1 11 150 6 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + none +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 15 5 gau 0.5 5 10000000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. 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20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0. 2 0 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +1 +# Particle type, Probability +cylinder 1 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 +# H_uncoupled, W_uncoupled + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 none 0.01 0.1 11 100 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + none +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 20 5 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. F + Xi(deg), Xi_distribution, SigmaXi(deg), Ximin(deg), Ximax(deg), nXi, xXi + 0 gate 20 0. 240. 3 -2 + Domain sizes DL(nm), DL_distribution, SigmaDL/DL, DLmin(nm), DLmax(nm), nDL, XDL + 20000 20000 none 0.2 0.2 200 200 10000 10000 10 10 -2 -2 +# Imperfect lattice : Rod description, Rod shape, + rec_ellip cau cau + Correlation lenghts(nm), Rod orientation(deg) + 3000 1000 0 90 +# Paracrystal : Probability description + ellip + Disorder factors w(nm), DL-statistical distribution and rod orientation (deg) + 0.5 0.5 0.5 0.5 + cau cau cau cau + 0 90 0 90 +# Pattern : Regular pattern content, Number of particles per pattern + F 2 + Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1 + 0. 0. 0. 0. 0. + 0.5 0.5 0. 0. 0. + diff --git a/Tests/ReferenceData/IsGISAXS/ex-3/isgi_cylinder_BA_qxqy.inp b/Tests/ReferenceData/IsGISAXS/ex-3/isgi_cylinder_BA_qxqy.inp new file mode 100755 index 00000000000..b953f4b082b --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-3/isgi_cylinder_BA_qxqy.inp @@ -0,0 +1,74 @@ +########################################## +# GISAXS SIMULATIONS : INPUT PARAMETERS +########################################### + +# Base filename +isgi_cylinder_BA_qxqy +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + BA LMA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + F +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0. 2 0 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +1 +# Particle type, Probability +cylinder 1 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 +# H_uncoupled, W_uncoupled + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 none 0.01 0.1 11 100 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + none +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 20 5 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. 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Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0. 2 0 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +1 +# Particle type, Probability +cylinder 1 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 +# H_uncoupled, W_uncoupled + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 gaussian 0.2 0.1 11 100 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_w + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + none +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 20 5 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. 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a/Tests/ReferenceData/IsGISAXS/ex-3/isgi_cylinder_DWBA.inp b/Tests/ReferenceData/IsGISAXS/ex-3/isgi_cylinder_DWBA.inp new file mode 100755 index 00000000000..6107adefd43 --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-3/isgi_cylinder_DWBA.inp @@ -0,0 +1,74 @@ +########################################## +# GISAXS SIMULATIONS : INPUT PARAMETERS +########################################### + +# Base filename +isgi_cylinder_DWBA +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + DWBA LMA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0. 2 0 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +1 +# Particle type, Probability +cylinder 1 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 +# H_uncoupled, W_uncoupled + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 none 0.01 0.1 11 100 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + none +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 20 5 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. F + Xi(deg), Xi_distribution, SigmaXi(deg), Ximin(deg), Ximax(deg), nXi, xXi + 0 gate 20 0. 240. 3 -2 + Domain sizes DL(nm), DL_distribution, SigmaDL/DL, DLmin(nm), DLmax(nm), nDL, XDL + 20000 20000 none 0.2 0.2 200 200 10000 10000 10 10 -2 -2 +# Imperfect lattice : Rod description, Rod shape, + rec_ellip cau cau + Correlation lenghts(nm), Rod orientation(deg) + 3000 1000 0 90 +# Paracrystal : Probability description + ellip + Disorder factors w(nm), DL-statistical distribution and rod orientation (deg) + 0.5 0.5 0.5 0.5 + cau cau cau cau + 0 90 0 90 +# Pattern : Regular pattern content, Number of particles per pattern + F 2 + Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1 + 0. 0. 0. 0. 0. + 0.5 0.5 0. 0. 0. + diff --git a/Tests/ReferenceData/IsGISAXS/ex-4/1DDL.inp b/Tests/ReferenceData/IsGISAXS/ex-4/1DDL.inp new file mode 100755 index 00000000000..ec1f7b51c77 --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-4/1DDL.inp @@ -0,0 +1,74 @@ +########################################## +# GISAXS SIMULATIONS : INPUT PARAMETERS +########################################### + +# Base filename +1DDL +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + DWBA LMA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0. 2 0. 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +1 +# Particle type, Probability +cylinder 1 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 +# H_uncoupled, W_uncoupled + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 none 0.01 0.1 11 100 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + 1DDL +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 20 7 gau 0.5 0 1000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. F + Xi(deg), Xi_distribution, SigmaXi(deg), Ximin(deg), Ximax(deg), nXi, xXi + 0 gate 20 0. 240. 3 -2 + Domain sizes DL(nm), DL_distribution, SigmaDL/DL, DLmin(nm), DLmax(nm), nDL, XDL + 20000 20000 none 0.2 0.2 200 200 10000 10000 10 10 -2 -2 +# Imperfect lattice : Rod description, Rod shape, + rec_ellip cau cau + Correlation lenghts(nm), Rod orientation(deg) + 3000 1000 0 90 +# Paracrystal : Probability description + ellip + Disorder factors w(nm), DL-statistical distribution and rod orientation (deg) + 0.5 0.5 0.5 0.5 + cau cau cau cau + 0 90 0 90 +# Pattern : Regular pattern content, Number of particles per pattern + F 2 + Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1 + 0. 0. 0. 0. 0. + 0.5 0.5 0. 0. 0. + diff --git a/Tests/ReferenceData/IsGISAXS/ex-4/2DDLh.inp b/Tests/ReferenceData/IsGISAXS/ex-4/2DDLh.inp new file mode 100755 index 00000000000..bae2f0b874a --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-4/2DDLh.inp @@ -0,0 +1,74 @@ +########################################## +# GISAXS SIMULATIONS : INPUT PARAMETERS +########################################### + +# Base filename +2DDLh +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + DWBA LMA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0. 2 0. 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +1 +# Particle type, Probability +cylinder 1 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 +# H_uncoupled, W_uncoupled + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 none 0.01 0.1 11 100 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + 2DDLh +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 20 1 cau 0.5 0 1000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. 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z_7sYYzp%(OC@DjMMe9OI8QpM9@w7TPnU^u+di2C+>{E*MFkqo$Q2nxKu%x8p)$hhw zkTtpzFmsDwiW*#czT6C~h+;O{=`4LT(Lv*$VV7|t6PFk==40!L3{QO=zh>wb)a|wF z99Y7q$H0VHEI<sie1O=Xf^20*>ax?D<>h}bVPMdk?^BEeM*_v`LKeyKo~&JuZ#>Go z_CLUk0%Fc%McOG^>w2y|Te|aFYq{eYg&D}>#8<;1q}X9Eq!)^1pL5WtPf7Vq*ifKm u*?!k;JA|Py+A*f4g_u%H)`1_PENwSJ))VBIbE|!n;{G4*8AWcS4Fdpn7`^EL literal 0 HcmV?d00001 diff --git a/Tests/ReferenceData/IsGISAXS/ex-5/README b/Tests/ReferenceData/IsGISAXS/ex-5/README new file mode 100644 index 00000000000..a1d2423822e --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-5/README @@ -0,0 +1,19 @@ +IsGISAXS ex-5 example +LMA fitting: cylinders with size distribution and 1D paracrystal inderference function. + +Directory content: + +isgi_fitexample.inp +IsGISAXS file with model description. Modified to have 100x100 points 2D output data. + +isgi_fitexample.ima.gz +IsGISAXS simulation output obtained with isgi_fitexample.inp + +isgi_fitexample.dat +IsGISAXS data files with points to fit + +isgi_fitexample.fit +IsGISAXS fit settings + +isgi_fitexample.out +IsGISAXS fit output diff --git a/Tests/ReferenceData/IsGISAXS/ex-5/isgi_fitexample.dat b/Tests/ReferenceData/IsGISAXS/ex-5/isgi_fitexample.dat new file mode 100644 index 00000000000..32a93e1ca4a --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-5/isgi_fitexample.dat @@ -0,0 +1,819 @@ +################################################################################################ +# Parallel cut at alphaf=0.2deg +# fit-example +# Weight, Scale factor, Shift factor + 1. 1. F 0. F + 0 1e5 0 1e5 + F F F F +# DeltaOmega(deg), DeltaOmega(deg) + 0. 0 +# Fitted, Sin(2Thetaf), Sin(Alphaf), Intensity, Error bars +T 8.74674e-05 0.00349065 23199.7 +T 0.000174935 0.00349065 23180.5 +T 0.000262402 0.00349065 23148.7 +T 0.00034987 0.00349065 23104.3 +T 0.000437337 0.00349065 23047.5 +T 0.000524805 0.00349065 22978.6 +T 0.000612272 0.00349065 22897.6 +T 0.000699739 0.00349065 22804.9 +T 0.000787207 0.00349065 22700.9 +T 0.000874674 0.00349065 22586 +T 0.000962142 0.00349065 22460.5 +T 0.00104961 0.00349065 22324.9 +T 0.00113708 0.00349065 22179.7 +T 0.00122454 0.00349065 22025.5 +T 0.00131201 0.00349065 21862.8 +T 0.00139948 0.00349065 21692.3 +T 0.00148695 0.00349065 21514.7 +T 0.00157441 0.00349065 21330.8 +T 0.00166188 0.00349065 21141.2 +T 0.00174935 0.00349065 20946.7 +T 0.00183682 0.00349065 20748.3 +T 0.00192428 0.00349065 20546.9 +T 0.00201175 0.00349065 20343.4 +T 0.00209922 0.00349065 20138.8 +T 0.00218669 0.00349065 19934.2 +T 0.00227415 0.00349065 19730.7 +T 0.00236162 0.00349065 19529.4 +T 0.00244909 0.00349065 19331.6 +T 0.00253656 0.00349065 19138.7 +T 0.00262402 0.00349065 18951.9 +T 0.00271149 0.00349065 18772.8 +T 0.00279896 0.00349065 18602.8 +T 0.00288643 0.00349065 18443.8 +T 0.00297389 0.00349065 18297.3 +T 0.00306136 0.00349065 18165.3 +T 0.00314883 0.00349065 18049.7 +T 0.00323629 0.00349065 17952.9 +T 0.00332376 0.00349065 17877.1 +T 0.00341123 0.00349065 17824.8 +T 0.0034987 0.00349065 17798.9 +T 0.00358616 0.00349065 17802.4 +T 0.00367363 0.00349065 17838.7 +T 0.0037611 0.00349065 17911.6 +T 0.00384857 0.00349065 18025.1 +T 0.00393603 0.00349065 18183.9 +T 0.0040235 0.00349065 18393.3 +T 0.00411097 0.00349065 18659.1 +T 0.00419844 0.00349065 18987.9 +T 0.0042859 0.00349065 19387.4 +T 0.00437337 0.00349065 19866.3 +T 0.00446084 0.00349065 20434.4 +T 0.00454831 0.00349065 21103.3 +T 0.00463577 0.00349065 21886 +T 0.00472324 0.00349065 22798 +T 0.00481071 0.00349065 23856.8 +T 0.00489818 0.00349065 25082.9 +T 0.00498564 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+################################################################################################ diff --git a/Tests/ReferenceData/IsGISAXS/ex-5/isgi_fitexample.fit b/Tests/ReferenceData/IsGISAXS/ex-5/isgi_fitexample.fit new file mode 100644 index 00000000000..6ea7f61ff2b --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-5/isgi_fitexample.fit @@ -0,0 +1,108 @@ +########################################### +# GISAXS FIT : FIT PARAMETERS +########################################### + +# Cuts : Number of cuts, Number of points per cut, Fit type, Error Bar, Epsilon for standard errors + 2 100 1 1 0. +# Scale and shift factor : A LA S LS + 1.141E+05 T 1.272E+01 T + 1e4 2e5 2 20 + F F F F +# Reciprocal space origin : St(deg) LSt Sa(deg) LSa + 0.0 F 0.0 F + 0 0 0 0 + F F F F +############################ Framework and beam parameters ############################################## +# Beam Wavelenght : Lambda (nm), Sig_Wl + F F + 0 0 0 0 + F F F F +# Alpha_i,2Theta_i : Alpha_i, Sig_Ai, 2Theta_i, Sig_Ti + F F F F + 0 0 0 0 0 0 0 0 + F F F F F F F F +# Substrate : n_delta_S, n_beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + F F F F F F + 0 0 0 0 0 0 0 0 0 0 0 0 + F F F F F F F F F F F F +# Particle : n-delta_I, n-beta_I, Depth, n-delta_SH, n-beta_SH + F F F F F + 0 0 0 0 0 0 0 0 0 0 + F F F F F F F F F F +################################## Particle parameters ################################################# +# Probability of particle type + F + 0 1 + F F +# Fixed geometrical parameters : Base angle, Height ratio, Flattening, FS-radii/R + F F F F F + 0 0 0 0 0 0 0 0 0 0 + F F F F F F F F F F +# Shell thicknesses : dR, dH, dW + F F F + 0 0 0 0 0 0 + F F F F F F +# Size of particle : Radius(nm), SigmaR/R + T T + 0 10 0 1 + F F F F +# Heigth apect ratio : Height/R, SigmaH/H, rho_H + T F F + 0 10 0 0 0 0 + F F F F F F +# Width apect ratio : Width/R, SigmaW/W, rho_W + F F F + 0 0 0 0 0 0 + F F F F F F +# Orientation of particle : Zeta(deg), SigmaZ(deg) + F F + 0 0 0 0 + F F F F +#################################### Lattice parameters ################################################# +# Interference function : Peak position D, w, Eta_voigt, Size-Distance coupling, Cut-off + T T F F F + 0 0 0 0 0 0 0 0 0 0 + F F F F F F F F F F +# Pair correlation function : Density, D1, sigma + F F F + 0 0 0 0 0 0 + F F F F F F +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg) + F F F + 0 0 0 0 0 0 + F F F F F F + Xi(deg), sigmaXi(deg) + F F + 0 0 0 0 + F F F F + Domain sizes DL(nm), SigmaDL/DL + F F F F + 0 0 0 0 0 0 0 0 + F F F F F F F F +# Imperfect lattice : Correlation lenghts (nm), Rod orientation(deg) + F F F F + 0 0 0 0 0 0 0 0 + F F F F F F F F +# Paracrystal : Disorder factors w/L and Rod orientation (deg) + F F F F + 0 0 0 0 0 0 0 0 + F F F F F F F F + F F F F + 0 0 0 0 0 0 0 0 + F F F F F F F F +# Pattern : Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1 + F F F F F + 0 0 0 0 0 0 0 0 0 0 + F F F F F F F F F F + F F F F F + 0 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+isgi_fitexample +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + DWBA DA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0. 2 0 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +1 +# Particle type, Probability +cylinder 1 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 +# H_uncoupled, W_uncoupled + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 4 gaussian 0.2 0.1 11 20 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 0.8 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + 1DDL +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 12 6 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), sigma(nm) + 0.007 25 100 +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. F + Xi(deg), Xi_distribution, SigmaXi(deg), Ximin(deg), Ximax(deg), nXi, xXi + 0 gate 20 0. 240. 3 -2 + Domain sizes DL(nm), DL_distribution, SigmaDL/DL, DLmin(nm), DLmax(nm), nDL, XDL + 20000 20000 none 0.2 0.2 200 200 10000 10000 10 10 -2 -2 +# Imperfect lattice : Rod description, Rod shape, + rec_ellip cau cau + Correlation lenghts(nm), Rod orientation(deg) + 3000 1000 0 90 +# Paracrystal : Probability description + ellip + Disorder factors w(nm), DL-statistical distribution and rod orientation (deg) + 0.5 0.5 0.5 0.5 + cau cau cau cau + 0 90 0 90 +# Pattern : Regular pattern content, Number of particles per pattern + F 2 + Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1 + 0. 0. 0. 0. 0. + 0.5 0.5 0. 0. 0. + diff --git a/Tests/ReferenceData/IsGISAXS/ex-5/isgi_fitexample.out b/Tests/ReferenceData/IsGISAXS/ex-5/isgi_fitexample.out new file mode 100644 index 00000000000..98fc5341e35 --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-5/isgi_fitexample.out @@ -0,0 +1,298 @@ +#================================================================================================ +# GISAXS OUTPUT FILE +#================================================================================================ +# Date and time : Thu Jan 17 17:09:39 2013 +# Input filename : C:\Program Files\IsGISAXS\examples\ex-5\fit-solution.inp +# Fit filename : C:\Program Files\IsGISAXS\examples\ex-5\fit-example.fit +# Fit with constraints : F +# Matrix of constraints filename : C:\Program Files\IsGISAXS\examples\ex-5\fit-example.mat +# Data filename : C:\Program Files\IsGISAXS\examples\ex-5\fit-example.dat +# Base filename : fit-example +# Type of calculation : fit +# Ewald construction : T +# Framework : DWBA +# Treatment of the diffuse scattering : DA +# Multilayer wavefields (Parratt-like) : 0 +# Required number of slices : 25 +# Actual number of slices in z : 1 +# Type of chi2 : 1 +# Error bar type : 1 +# Number of cuts : 2 +# Number of points per cut : 100 +# Number of fitted parameters : 7 +# Number of independent parameters : 7 +# Systematic error : 0.00000E+00 +# Global scale and shift factors : 1.31331E+05 1.20574E+01 +# Offset factors on alphaf and 2theta (deg) : 0.00000E+00 0.00000E+00 +#=====================================Beam and substrate parameters============================== +# Incident and scattered beam polarizations : ss +# Distribution of wavelength : none +# Wl0 - sigWl/Wl - FWHM-Wl (nm) : 1.00000E-01 0.00000E+00 0.00000E+00 +# Ranges of Wl (nm), width and # of points : 1.00000E-01 1.00000E-01 0.00000E+00 1 +# Distribution of incident angle : none +# Alphai - sigAlphai - FWHM-Ai (deg) : 2.00000E-01 0.00000E+00 0.00000E+00 +# Ranges of Alphai (deg), width and # of points : 2.00000E-01 2.00000E-01 0.00000E+00 1 +# Distribution of 2Theta incident angle : none +# 2Thetai - sig2Thetai - FWHM (deg) : 0.00000E+00 0.00000E+00 0.00000E+00 +# Ranges of 2Thetai (deg), width and # of points: 0.00000E+00 0.00000E+00 0.00000E+00 1 +# Substrate index of refraction (delta,beta): 6.00000E-06 2.00000E-08 +# Particle index of refraction (delta,beta): 6.00000E-04 2.00000E-08 +# Substrate roughness (nm) : 0.00000E+00 +# Layer thickness (nm) : 0.00000E+00 +# Layer index of refraction (delta,beta) : 1.00000E-05 5.00000E-07 +# Depth for the buried particle layer (nm): 0.00000E+00 +# Shell index of refraction (delta,beta) : 8.00000E-04 2.00000E-08 +#========================================Particle parameters===================================== +# Number of different particle type : 1 +#------------------------------------------------------------------------------------------------- +# Angle between base and facets (deg) : 5.47300E+01 +# Ratio between height for a cubooctahedron : 1.00000E+00 +# Flattening parameter of spheroid : 1.00000E+00 +# Truncation parameters for a facetted sphere : 8.00000E-01 8.00000E-01 +# Particle shell thickness dR-dH-dW(nnm) : 0.00000E+00 0.00000E+00 0.00000E+00 +# H uncoupled : T +# W uncoupled : F +# Particle type - Probability : cylinder 1.00000E+00 +# Distribution of radius R : gaussian +# R0 - sigR/R0 - FWHM (nm) : 5.00589E+00 1.99935E-01 2.35683E+00 +# Ranges of R (nm), width and # of points : 2.92227E-01 9.71956E+00 4.00000E+00 20 +# Distribution of height H : none +# H0/R0 - sigH/H0 - FWHM - rho_H : 9.94833E-01 0.00000E+00 0.00000E+00 0.00000E+00 +# Ranges of H/H0, width and # of points : 9.94833E-01 9.94833E-01 0.00000E+00 1 +# Distribution of height W : none +# W0/R0 - sigW/W0 - FWHM - rho_W : 1.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 +# Ranges of W/W0, width and # of points : 1.00000E+00 1.00000E+00 0.00000E+00 1 +# Distribution of orientations Z : none +# Z0 - sigZ - FWHM (deg) : 0.00000E+00 0.00000E+00 0.00000E+00 +# Ranges of Z (deg), width and # of points : 0.00000E+00 0.00000E+00 0.00000E+00 1 +#======================================Particle position parameters=============================== +# Distribution of particles : 1DDL +# Density of particles (nm-2) - L(nm) : 4.45130E-03 1.49884E+01 +# Size-distance coupling parameter : 0.00000E+00 +# Cut-off value for finite size effects : 1.00000E+07 +# Correlation function parameters (D,w,D1) : 1.49884E+01 3.02024E+00 2.50000E+01 +# Hard core parameters (sig(nm), eta) : 1.00000E+02 3.49604E+01 +# Statistical distribution : gau +# Pseudo Voigt parameter : 5.00000E-01 +#=========================================Derived parameters====================================== +# Mean wavelength (nm) : 1.00000E-01 +# Mean incident angle Alphai (deg) : 2.00000E-01 +# Mean incident angle 2Thetai (deg) : 0.00000E+00 +# Mean radius (nm) : 5.00589E+00 +# Mean gyration radius (nm) : 5.00589E+00 +# Mean height (nm) : 4.98003E+00 +# Mean width (nm) : 5.00589E+00 +# Mean height aspect ratio : 1.04079E+00 +# Mean width aspect ratio : 1.00000E+00 +# Mean volumes <V>, Sqrt(<V^2>) (nm^3) : 4.07725E+02 4.37387E+02 +# Mean particle orientationn (deg) : 0.00000E+00 +# Coverage : 3.64437E-01 +# Mean thickness (nm) : 1.81491E+00 +# Magic size coupling parameter : 2.87907E+00 + +#==========================================Data file============================================ +# Sin(twotheta) Sin(alphaf) Qx(nm-1) Qy(nm-1) Qz(nm-1) GISAXS Data2fit Error bar Iobs - Icalc Fitted +# Cut # = 1 Weight = 5.00000E-01 Scale = 1.00000E+00 Shift = 0.00000E+00 DeltaOmega = 0.00000E+00 DeltaAlphai = 0.00000E+00 +# Excluded area : F + 8.74674E-05 3.49065E-03 -2.40037E-07 5.49571E-03 4.38648E-01 1.52316E+02 1.52314E+02 1.23416E+01 -1.74222E-03 1 + 4.37337E-04 3.49065E-03 -6.00838E-06 2.74785E-02 4.38648E-01 1.51650E+02 1.51814E+02 1.23213E+01 1.63822E-01 1 + 7.87207E-04 3.49065E-03 -1.94679E-05 4.94614E-02 4.38648E-01 1.50505E+02 1.50668E+02 1.22747E+01 1.62761E-01 1 + 1.13708E-03 3.49065E-03 -4.06187E-05 7.14444E-02 4.38648E-01 1.48774E+02 1.48929E+02 1.22036E+01 1.54631E-01 1 + 1.48695E-03 3.49065E-03 -6.94606E-05 9.34273E-02 4.38648E-01 1.46537E+02 1.46679E+02 1.21111E+01 1.41436E-01 1 + 1.83682E-03 3.49065E-03 -1.05994E-04 1.15410E-01 4.38648E-01 1.43919E+02 1.44043E+02 1.20018E+01 1.24062E-01 1 + 2.18669E-03 3.49065E-03 -1.50218E-04 1.37393E-01 4.38648E-01 1.41086E+02 1.41189E+02 1.18823E+01 1.02268E-01 1 + 2.53656E-03 3.49065E-03 -2.02133E-04 1.59376E-01 4.38648E-01 1.38267E+02 1.38343E+02 1.17619E+01 7.53556E-02 1 + 2.88643E-03 3.49065E-03 -2.61740E-04 1.81359E-01 4.38648E-01 1.35765E+02 1.35808E+02 1.16537E+01 4.33598E-02 1 + 3.23629E-03 3.49065E-03 -3.29036E-04 2.03341E-01 4.38648E-01 1.33982E+02 1.33988E+02 1.15753E+01 6.80530E-03 1 + 3.58616E-03 3.49065E-03 -4.04024E-04 2.25324E-01 4.38648E-01 1.33458E+02 1.33426E+02 1.15510E+01 -3.21472E-02 1 + 3.93603E-03 3.49065E-03 -4.86705E-04 2.47307E-01 4.38648E-01 1.34917E+02 1.34848E+02 1.16124E+01 -6.90000E-02 1 + 4.28590E-03 3.49065E-03 -5.77076E-04 2.69289E-01 4.38648E-01 1.39333E+02 1.39239E+02 1.17999E+01 -9.43151E-02 1 + 4.63577E-03 3.49065E-03 -6.75139E-04 2.91272E-01 4.38648E-01 1.48028E+02 1.47939E+02 1.21630E+01 -8.90122E-02 1 + 4.98564E-03 3.49065E-03 -7.80893E-04 3.13255E-01 4.38648E-01 1.62802E+02 1.62788E+02 1.27588E+01 -1.35393E-02 1 + 5.33551E-03 3.49065E-03 -8.94339E-04 3.35238E-01 4.38648E-01 1.85997E+02 1.86215E+02 1.36460E+01 2.17236E-01 1 + 5.68538E-03 3.49065E-03 -1.01548E-03 3.57221E-01 4.38648E-01 2.19747E+02 2.20533E+02 1.48504E+01 7.86148E-01 1 + 6.03525E-03 3.49065E-03 -1.14430E-03 3.79204E-01 4.38648E-01 2.60935E+02 2.62865E+02 1.62131E+01 1.93022E+00 1 + 6.38512E-03 3.49065E-03 -1.28082E-03 4.01186E-01 4.38648E-01 2.87091E+02 2.90215E+02 1.70357E+01 3.12390E+00 1 + 6.73499E-03 3.49065E-03 -1.42504E-03 4.23169E-01 4.38648E-01 2.66462E+02 2.69157E+02 1.64060E+01 2.69557E+00 1 + 7.08486E-03 3.49065E-03 -1.57694E-03 4.45152E-01 4.38648E-01 2.15832E+02 2.17260E+02 1.47397E+01 1.42787E+00 1 + 7.43473E-03 3.49065E-03 -1.73654E-03 4.67135E-01 4.38648E-01 1.68573E+02 1.69216E+02 1.30083E+01 6.42179E-01 1 + 7.78460E-03 3.49065E-03 -1.90382E-03 4.89118E-01 4.38648E-01 1.33543E+02 1.33833E+02 1.15686E+01 2.90583E-01 1 + 8.13447E-03 3.49065E-03 -2.07880E-03 5.11101E-01 4.38648E-01 1.08739E+02 1.08883E+02 1.04347E+01 1.43058E-01 1 + 8.48434E-03 3.49065E-03 -2.26147E-03 5.33084E-01 4.38648E-01 9.11383E+01 9.12222E+01 9.55103E+00 8.38658E-02 1 + 8.92168E-03 3.49065E-03 -2.50063E-03 5.60562E-01 4.38648E-01 7.59326E+01 7.59977E+01 8.71767E+00 6.50526E-02 1 + 9.27154E-03 3.49065E-03 -2.70060E-03 5.82544E-01 4.38648E-01 6.74280E+01 6.74981E+01 8.21573E+00 7.01271E-02 1 + 9.62141E-03 3.49065E-03 -2.90827E-03 6.04527E-01 4.38648E-01 6.10994E+01 6.11824E+01 7.82191E+00 8.29824E-02 1 + 9.97128E-03 3.49065E-03 -3.12363E-03 6.26510E-01 4.38648E-01 5.62543E+01 5.63510E+01 7.50673E+00 9.66652E-02 1 + 1.03211E-02 3.49065E-03 -3.34665E-03 6.48490E-01 4.38648E-01 5.24106E+01 5.25159E+01 7.24679E+00 1.05262E-01 1 + 1.06710E-02 3.49065E-03 -3.57742E-03 6.70475E-01 4.38648E-01 4.92629E+01 4.93680E+01 7.02624E+00 1.05154E-01 1 + 1.10209E-02 3.49065E-03 -3.81588E-03 6.92459E-01 4.38648E-01 4.66641E+01 4.67565E+01 6.83787E+00 9.23919E-02 1 + 1.13708E-02 3.49065E-03 -4.06203E-03 7.14444E-01 4.38648E-01 4.45901E+01 4.46580E+01 6.68267E+00 6.79267E-02 1 + 1.17206E-02 3.49065E-03 -4.31580E-03 7.36423E-01 4.38648E-01 4.30795E+01 4.31164E+01 6.56630E+00 3.68871E-02 1 + 1.20705E-02 3.49065E-03 -4.57734E-03 7.58407E-01 4.38648E-01 4.21463E+01 4.21555E+01 6.49273E+00 9.21868E-03 1 + 1.24204E-02 3.49065E-03 -4.84658E-03 7.80392E-01 4.38648E-01 4.17120E+01 4.17041E+01 6.45787E+00 -7.94836E-03 1 + 1.27702E-02 3.49065E-03 -5.12342E-03 8.02370E-01 4.38648E-01 4.15981E+01 4.15850E+01 6.44864E+00 -1.31661E-02 1 + 1.31201E-02 3.49065E-03 -5.40804E-03 8.24355E-01 4.38648E-01 4.15891E+01 4.15787E+01 6.44816E+00 -1.04150E-02 1 + 1.34700E-02 3.49065E-03 -5.70036E-03 8.46340E-01 4.38648E-01 4.15065E+01 4.15011E+01 6.44213E+00 -5.45553E-03 1 + 1.38198E-02 3.49065E-03 -6.00028E-03 8.68318E-01 4.38648E-01 4.12460E+01 4.12440E+01 6.42215E+00 -2.00326E-03 1 + 1.41697E-02 3.49065E-03 -6.30798E-03 8.90303E-01 4.38648E-01 4.07732E+01 4.07718E+01 6.38528E+00 -1.40926E-03 1 + 1.45196E-02 3.49065E-03 -6.62338E-03 9.12288E-01 4.38648E-01 4.01004E+01 4.00970E+01 6.33222E+00 -3.37917E-03 1 + 1.48694E-02 3.49065E-03 -6.94637E-03 9.34266E-01 4.38648E-01 3.92622E+01 3.92549E+01 6.26538E+00 -7.27586E-03 1 + 1.52193E-02 3.49065E-03 -7.27716E-03 9.56251E-01 4.38648E-01 3.82976E+01 3.82863E+01 6.18759E+00 -1.13429E-02 1 + 1.55692E-02 3.49065E-03 -7.61564E-03 9.78236E-01 4.38648E-01 3.72422E+01 3.72270E+01 6.10139E+00 -1.52024E-02 1 + 1.59190E-02 3.49065E-03 -7.96171E-03 1.00021E+00 4.38648E-01 3.61244E+01 3.61053E+01 6.00877E+00 -1.91141E-02 1 + 1.62689E-02 3.49065E-03 -8.31558E-03 1.02220E+00 4.38648E-01 3.49649E+01 3.49424E+01 5.91121E+00 -2.25228E-02 1 + 1.66188E-02 3.49065E-03 -8.67714E-03 1.04418E+00 4.38648E-01 3.37811E+01 3.37546E+01 5.80987E+00 -2.65210E-02 1 + 1.69687E-02 3.49065E-03 -9.04640E-03 1.06617E+00 4.38648E-01 3.25880E+01 3.25566E+01 5.70584E+00 -3.14088E-02 1 + 1.73185E-02 3.49065E-03 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+########################################## +# GISAXS SIMULATIONS : INPUT PARAMETERS +########################################### + +# Base filename +lattice +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + DWBA LMA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0. 2 0. 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +1 +# Particle type, Probability +cylinder 1 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 +# H_uncoupled, W_uncoupled + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 none 0.01 0.1 11 100 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + lattice +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 20 7 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. F + Xi(deg), Xi_distribution, SigmaXi(deg), Ximin(deg), Ximax(deg), nXi, xXi + 0 none 20 0. 240. 3 -2 + Domain sizes DL(nm), DL_distribution, SigmaDL/DL, DLmin(nm), DLmax(nm), nDL, XDL + 20000 20000 none 0.2 0.2 200 200 10000 10000 10 10 -2 -2 +# Imperfect lattice : Rod description, Rod shape, + rec_ellip cau cau + Correlation lenghts(nm), Rod orientation(deg) + 300 100 0 90 +# Paracrystal : Probability description + ellip + Disorder factors w(nm), DL-statistical distribution and rod orientation (deg) + 0.5 0.5 0.5 0.5 + cau cau cau cau + 0 90 0 90 +# Pattern : Regular pattern content, Number of particles per pattern + F 1 + Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1 + 0. 0. 0. 0. 0. + 0.5 0.5 0. 0. 0. + diff --git a/Tests/ReferenceData/IsGISAXS/ex-6/lattice_centred.inp b/Tests/ReferenceData/IsGISAXS/ex-6/lattice_centred.inp new file mode 100755 index 00000000000..96eac97e79f --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-6/lattice_centred.inp @@ -0,0 +1,74 @@ +########################################## +# GISAXS SIMULATIONS : INPUT PARAMETERS +########################################### + +# Base filename +lattice_centred +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + DWBA LMA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0. 2 0. 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +1 +# Particle type, Probability +cylinder 1 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 +# H_uncoupled, W_uncoupled + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 none 0.01 0.1 11 100 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + lattice +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 20 7 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. F + Xi(deg), Xi_distribution, SigmaXi(deg), Ximin(deg), Ximax(deg), nXi, xXi + 0 none 20 0. 240. 3 -2 + Domain sizes DL(nm), DL_distribution, SigmaDL/DL, DLmin(nm), DLmax(nm), nDL, XDL + 20000 20000 none 0.2 0.2 200 200 10000 10000 10 10 -2 -2 +# Imperfect lattice : Rod description, Rod shape, + rec_ellip cau cau + Correlation lenghts(nm), Rod orientation(deg) + 300 100 0 90 +# Paracrystal : Probability description + ellip + Disorder factors w(nm), DL-statistical distribution and rod orientation (deg) + 0.5 0.5 0.5 0.5 + cau cau cau cau + 0 90 0 90 +# Pattern : Regular pattern content, Number of particles per pattern + F 2 + Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1 + 0. 0. 0. 0. 0. + 0.5 0.5 0. 0. 0. + diff --git a/Tests/ReferenceData/IsGISAXS/ex-6/lattice_rotated.inp b/Tests/ReferenceData/IsGISAXS/ex-6/lattice_rotated.inp new file mode 100755 index 00000000000..0231d9cf59c --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-6/lattice_rotated.inp @@ -0,0 +1,74 @@ +########################################## +# GISAXS SIMULATIONS : INPUT PARAMETERS +########################################### + +# Base filename +lattice_rotated +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + DWBA LMA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0. 2 0. 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +1 +# Particle type, Probability +cylinder 1 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 +# H_uncoupled, W_uncoupled + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 none 0.01 0.1 11 100 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + lattice +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 20 7 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. F + Xi(deg), Xi_distribution, SigmaXi(deg), Ximin(deg), Ximax(deg), nXi, xXi + 30 none 20 0. 240. 3 -2 + Domain sizes DL(nm), DL_distribution, SigmaDL/DL, DLmin(nm), DLmax(nm), nDL, XDL + 20000 20000 none 0.2 0.2 200 200 10000 10000 10 10 -2 -2 +# Imperfect lattice : Rod description, Rod shape, + rec_ellip cau cau + Correlation lenghts(nm), Rod orientation(deg) + 300 100 30 120 +# Paracrystal : Probability description + ellip + Disorder factors w(nm), DL-statistical distribution and rod orientation (deg) + 0.5 0.5 0.5 0.5 + cau cau cau cau + 0 90 0 90 +# Pattern : Regular pattern content, Number of particles per pattern + F 1 + Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1 + 0. 0. 0. 0. 0. + 0.5 0.5 0. 0. 0. + diff --git a/Tests/ReferenceData/IsGISAXS/ex-6/lattice_variants.inp b/Tests/ReferenceData/IsGISAXS/ex-6/lattice_variants.inp new file mode 100755 index 00000000000..06b618692a4 --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-6/lattice_variants.inp @@ -0,0 +1,74 @@ +########################################## +# GISAXS SIMULATIONS : INPUT PARAMETERS +########################################### + +# Base filename +lattice_variants +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + DWBA LMA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0. 2 0. 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +1 +# Particle type, Probability +cylinder 1 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 +# H_uncoupled, W_uncoupled + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 none 0.01 0.1 11 100 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + lattice +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 20 7 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. 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+1,74 @@ +########################################## +# GISAXS SIMULATIONS : INPUT PARAMETERS +########################################### + +# Base filename +morphology +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + BA DA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0. none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0. 1 0 1 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -2 2 -2 2 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +1 +# Particle type, Probability +file 1 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 +# H_uncoupled, W_uncoupled + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 none 0.01 0.1 11 100 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + morif +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 20 3 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), sigma(nm) + 0.007 25 100 +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. F + Xi(deg), Xi_distribution, SigmaXi(deg), Ximin(deg), Ximax(deg), nXi, xXi + 0 gate 20 0. 240. 3 -2 + Domain sizes DL(nm), DL_distribution, SigmaDL/DL, DLmin(nm), DLmax(nm), nDL, XDL + 20000 20000 none 0.2 0.2 200 200 10000 10000 10 10 -2 -2 +# Imperfect lattice : Rod description, Rod shape, + rec_ellip cau cau + Correlation lenghts(nm), Rod orientation(deg) + 3000 1000 0 90 +# Paracrystal : Probability description + ellip + Disorder factors w(nm), DL-statistical distribution and rod orientation (deg) + 0.5 0.5 0.5 0.5 + cau cau cau cau + 0 90 0 90 +# Pattern : Regular pattern content, Number of particles per pattern + F 2 + Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1 + 0. 0. 0. 0. 0. + 0.5 0.5 0. 0. 0. + diff --git a/Tests/ReferenceData/IsGISAXS/ex-7/morphology.mor b/Tests/ReferenceData/IsGISAXS/ex-7/morphology.mor new file mode 100755 index 00000000000..9dad5f3933a --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-7/morphology.mor @@ -0,0 +1,17 @@ +############################################## +# GISAXS SIMULATIONS : MORPHOLOGY PARAMETERS +############################################## + +# Total number of particles, Cut-off radius(nm) + 9 20 +# Probability-Particle type-Positions(nm)-Orientation(deg)-Radius(nm)-Height/R-Width/R-Base angle(deg)-Height ratio-Flattening-FS Radii/R-Shell Thickness(nm) + 0.5 box 0 0 0 1 1 1 54.7356 0 1 0 0 0 0 0 + 0.5 box 5 5 10 1 1 2 54.7356 0 1 0 0 0 0 0 + 0.5 box -5 -5 20 1 1 3 54.7356 0 1 0 0 0 0 0 + 0.5 box 5 -5 30 1 1 4 54.7356 0 1 0 0 0 0 0 + 0.5 box -5 5 40 1 1 5 54.7356 0 1 0 0 0 0 0 + 0.5 box 0 0 50 1 1 1 54.7356 0 1 0 0 0 0 0 + 0.5 box 5 5 60 1 1 2 54.7356 0 1 0 0 0 0 0 + 0.5 box -5 -5 70 1 1 3 54.7356 0 1 0 0 0 0 0 + 0.5 box 5 -5 80 1 1 4 54.7356 0 1 0 0 0 0 0 + 0.5 box -5 5 90 1 1 5 54.7356 0 1 0 0 0 0 0 \ No newline at end of file diff --git a/Tests/ReferenceData/IsGISAXS/ex-8/isgi_2DDL_lattice.ima.gz b/Tests/ReferenceData/IsGISAXS/ex-8/isgi_2DDL_lattice.ima.gz new file mode 100644 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b/Tests/ReferenceData/IsGISAXS/ex-8/paracrystal.inp @@ -0,0 +1,74 @@ +########################################## +# GISAXS SIMULATIONS : INPUT PARAMETERS +########################################### + +# Base filename +isgi_2DDL_lattice +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + DWBA LMA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0. 2 0. 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +1 +# Particle type, Probability +cylinder 1 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 +# H_uncoupled, W_uncoupled + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 none 0.01 0.1 11 100 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + 2DDL_lattice +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 20 7 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. F + Xi(deg), Xi_distribution, SigmaXi(deg), Ximin(deg), Ximax(deg), nXi, xXi + 0 none 20 0. 240. 3 -2 + Domain sizes DL(nm), DL_distribution, SigmaDL/DL, DLmin(nm), DLmax(nm), nDL, XDL + 20000 20000 none 0.2 0.2 200 200 10000 10000 10 10 -2 -2 +# Imperfect lattice : Rod description, Rod shape, + rec_ellip cau cau + Correlation lenghts(nm), Rod orientation(deg) + 300 100 0 90 +# Paracrystal : Probability description + ellip + Disorder factors w(nm), DL-statistical distribution and rod orientation (deg) + 0.5 2 2 0.5 + cau cau cau cau + 0 90 0 90 +# Pattern : Regular pattern content, Number of particles per pattern + F 1 + Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1 + 0. 0. 0. 0. 0. + 0.5 0.5 0. 0. 0. + diff --git a/Tests/ReferenceData/IsGISAXS/ex-8/paracrystal_cut.inp b/Tests/ReferenceData/IsGISAXS/ex-8/paracrystal_cut.inp new file mode 100755 index 00000000000..0fb45599c27 --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-8/paracrystal_cut.inp @@ -0,0 +1,74 @@ +########################################## +# GISAXS SIMULATIONS : INPUT PARAMETERS +########################################### + +# Base filename +isgi_2DDL_lattice2 +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + DWBA LMA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0. 2 0. 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +1 +# Particle type, Probability +cylinder 1 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 +# H_uncoupled, W_uncoupled + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 none 0.01 0.1 11 100 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + 2DDL_lattice +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 20 7 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. 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PARAMETERS +########################################### + +# Base filename +isgi_pyramid_Z0 +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + DWBA LMA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0 2 0 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +1 +# Particle type, Probability +pyramid 1 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 +# H_uncoupled, W_uncoupled + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 none 0.01 0.1 11 100 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 0 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + none +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 20 5 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. 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b/Tests/ReferenceData/IsGISAXS/ex-9/isgi_pyramid_Z45.inp new file mode 100755 index 00000000000..4367867fd95 --- /dev/null +++ b/Tests/ReferenceData/IsGISAXS/ex-9/isgi_pyramid_Z45.inp @@ -0,0 +1,74 @@ +########################################## +# GISAXS SIMULATIONS : INPUT PARAMETERS +########################################### + +# Base filename +isgi_pyramid_Z45 +############################ Framework and beam parameters ############################################ +# Framework Diffuse, Multilayer, Number of index slices, Polarization + DWBA LMA 0 25 ss +# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl + 0.1 none 0.3 0.08 0.12 20 3 +# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi + 0.2 none 0.1 0.15 0.25 30 2 +# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi + 0 none 0.5 -0.5 0.5 10 2 +# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm) + 6.E-06 2.e-8 0. 1.E-05 5.E-07 0. +# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH + 6.E-04 2.e-8 0 8.E-04 2.e-8 +################################# Grid parameters ###################################################### +# Ewald mode + T +# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2) + 0 2 0 2 100 100 +# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3) + -1 1 -1 1 -2 0 200 200 1 +################################## Particle parameters ################################################# +# Number of different particle types +1 +# Particle type, Probability +pyramid 1 +# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R + 54.73 1. 1. 0.8 0.8 +# Shell thicknesses (nm) : dR, dH, dW + 0 0 0 +# H_uncoupled, W_uncoupled + T T +# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR + 5 none 0.01 0.1 11 100 4 +# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H + 1 none 0.1 0.1 11 25 2 0 +# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W + 2 none 0.4 1 300 15 2 0 +# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ + 45 none 20. 0 120 30 2 +##################################### Lattice parameters ################################################# +# Lattice type + none +# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off + 20 7 gau 0.5 0 10000000 +# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR + 0.007 25 0.3 1. +# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed + 10 10 90. F + Xi(deg), Xi_distribution, SigmaXi(deg), Ximin(deg), Ximax(deg), nXi, xXi + 0 gate 20 0. 240. 3 -2 + Domain sizes DL(nm), DL_distribution, SigmaDL/DL, DLmin(nm), DLmax(nm), nDL, XDL + 20000 20000 none 0.2 0.2 200 200 10000 10000 10 10 -2 -2 +# Imperfect lattice : Rod description, Rod shape, + rec_ellip cau cau + Correlation lenghts(nm), Rod orientation(deg) + 3000 1000 0 90 +# Paracrystal : Probability description + ellip + Disorder factors w(nm), DL-statistical distribution and rod orientation (deg) + 0.5 0.5 0.5 0.5 + cau cau cau cau + 0 90 0 90 +# Pattern : Regular pattern content, Number of particles per pattern + F 2 + Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1 + 0. 0. 0. 0. 0. + 0.5 0.5 0. 0. 0. + diff --git a/dev-tools/README b/dev-tools/README new file mode 100644 index 00000000000..5cf68ee1e3f --- /dev/null +++ b/dev-tools/README @@ -0,0 +1,8 @@ +Collection of various tools for code development. + +Directory content: +profiling - scripts to run code profiling using valgrind/gperftool +python-bindings - collection of scripts for automatic generation of libBornAgainCore and libBornAgainFit boost-python bindings +log - results of performance tests +git-utils - number of lines of code + diff --git a/shared.pri b/shared.pri index 8144762e461..c28992f4153 100644 --- a/shared.pri +++ b/shared.pri @@ -199,7 +199,7 @@ CONFIG(BORNAGAIN_ROOT) { LIBEXT = lib } isEmpty(MYROOT): error("Could not run root-config. Install ROOT, and set PATH to include ROOTSYS/bin.") - message("Found ROOT under directory " $${MYROOT}) + #message("Found ROOT under directory " $${MYROOT}) macx|unix { INCLUDEPATH += $$system(root-config --incdir) -- GitLab