From 0df3883571fbe90592052b47543f4948daa70e6b Mon Sep 17 00:00:00 2001
From: Walter Van Herck <w.van.herck@fz-juelich.de>
Date: Thu, 27 Sep 2018 16:13:31 +0200
Subject: [PATCH] Create factory function for hexagonal close packed lattice
---
Core/Lattice/Lattice.cpp | 18 ++-
Core/Lattice/Lattice.h | 6 +-
Core/Lattice/LatticeUtils.cpp | 12 +-
Core/Lattice/LatticeUtils.h | 2 +
.../MesoCrystalPerformanceBuilder.cpp | 2 +-
.../Functional/Python/PyCore/mesocrystal1.py | 2 +-
Tests/UnitTests/Core/Sample/CrystalTest.h | 2 +-
Tests/UnitTests/Core/Sample/LatticeTest.h | 6 +-
Tests/UnitTests/Core/Sample/MesoCrystalTest.h | 2 +-
auto/Wrap/libBornAgainCore.py | 38 ++++--
auto/Wrap/libBornAgainCore_wrap.cpp | 111 +++++++++++++++++-
11 files changed, 178 insertions(+), 23 deletions(-)
diff --git a/Core/Lattice/Lattice.cpp b/Core/Lattice/Lattice.cpp
index d69811b3c8a..73a5dc34973 100644
--- a/Core/Lattice/Lattice.cpp
+++ b/Core/Lattice/Lattice.cpp
@@ -143,6 +143,14 @@ std::vector<kvector_t> Lattice::reciprocalLatticeVectorsWithinRadius(
input_vector, nearest_coords, radius, m_ra, m_rb, m_rc, m_a, m_b, m_c);
}
+Lattice Lattice::createCubicLattice(double a)
+{
+ kvector_t a1(a, 0.0, 0.0);
+ kvector_t a2(0.0, a, 0.0);
+ kvector_t a3(0.0, 0.0, a);
+ return Lattice(a1, a2, a3);
+}
+
Lattice Lattice::createFCCLattice(double a)
{
double b = a/2.0;
@@ -152,7 +160,7 @@ Lattice Lattice::createFCCLattice(double a)
return Lattice(a1, a2, a3);
}
-Lattice Lattice::createTrigonalLattice(double a, double c)
+Lattice Lattice::createHexagonalLattice(double a, double c)
{
kvector_t a1(a, 0.0, 0.0);
kvector_t a2(-a/2.0, std::sqrt(3.0)*a/2.0, 0);
@@ -160,6 +168,14 @@ Lattice Lattice::createTrigonalLattice(double a, double c)
return Lattice(a1, a2, a3);
}
+Lattice Lattice::createHCPLattice(double a, double c)
+{
+ kvector_t a1(a, 0.0, 0.0);
+ kvector_t a2(-a/2.0, std::sqrt(3.0)*a/2.0, 0);
+ kvector_t a3(a/2.0, a/std::sqrt(3.0)/2.0, c/2.0);
+ return Lattice(a1, a2, a3);
+}
+
void Lattice::onChange()
{
m_cache_ok = false;
diff --git a/Core/Lattice/Lattice.h b/Core/Lattice/Lattice.h
index 099f31fa034..f409672c485 100644
--- a/Core/Lattice/Lattice.h
+++ b/Core/Lattice/Lattice.h
@@ -75,9 +75,13 @@ public:
//! Sets a selection rule for the reciprocal vectors
void setSelectionRule(const ISelectionRule& p_selection_rule);
+ static Lattice createCubicLattice(double a);
+
static Lattice createFCCLattice(double a);
- static Lattice createTrigonalLattice(double a, double c);
+ static Lattice createHexagonalLattice(double a, double c);
+
+ static Lattice createHCPLattice(double a, double c);
void onChange() override;
diff --git a/Core/Lattice/LatticeUtils.cpp b/Core/Lattice/LatticeUtils.cpp
index b14147a0fac..18f388420eb 100644
--- a/Core/Lattice/LatticeUtils.cpp
+++ b/Core/Lattice/LatticeUtils.cpp
@@ -18,10 +18,20 @@
Lattice LatticeUtils::CreateFCCLattice(double lattice_constant,
const ILatticeOrientation& orientation)
{
- Lattice prim_cubic( {1.0, 0.0, 0.0}, {0.0, 1.0, 0.0}, {0.0, 0.0, 1.0} );
+ Lattice prim_cubic = Lattice::createCubicLattice(1.0);
std::unique_ptr<ILatticeOrientation> P_orientation(orientation.clone());
P_orientation->usePrimitiveLattice(prim_cubic);
auto rotation = P_orientation->transformationMatrix();
Lattice fcc = Lattice::createFCCLattice(lattice_constant);
return fcc.createTransformedLattice(rotation);
}
+
+Lattice LatticeUtils::CreateHCPLattice(double a, double c, const ILatticeOrientation &orientation)
+{
+ Lattice prim_hexagonal = Lattice::createHexagonalLattice(1.0, c/a);
+ std::unique_ptr<ILatticeOrientation> P_orientation(orientation.clone());
+ P_orientation->usePrimitiveLattice(prim_hexagonal);
+ auto rotation = P_orientation->transformationMatrix();
+ Lattice hcp = Lattice::createHCPLattice(a, c);
+ return hcp.createTransformedLattice(rotation);
+}
diff --git a/Core/Lattice/LatticeUtils.h b/Core/Lattice/LatticeUtils.h
index b908c4bb5a7..74e48a57c9b 100644
--- a/Core/Lattice/LatticeUtils.h
+++ b/Core/Lattice/LatticeUtils.h
@@ -24,6 +24,8 @@ namespace LatticeUtils
{
BA_CORE_API_ Lattice CreateFCCLattice(double lattice_constant,
const ILatticeOrientation& orientation);
+BA_CORE_API_ Lattice CreateHCPLattice(double a, double c,
+ const ILatticeOrientation& orientation);
} // namespace LatticeUtils
#endif // LATTICEUTILS_H
diff --git a/Tests/Functional/Core/CoreSpecial/MesoCrystalPerformanceBuilder.cpp b/Tests/Functional/Core/CoreSpecial/MesoCrystalPerformanceBuilder.cpp
index 8d52b94dc21..bd62c3c099c 100644
--- a/Tests/Functional/Core/CoreSpecial/MesoCrystalPerformanceBuilder.cpp
+++ b/Tests/Functional/Core/CoreSpecial/MesoCrystalPerformanceBuilder.cpp
@@ -136,7 +136,7 @@ namespace
Lattice createLattice(double a, double c)
{
- Lattice result = Lattice::createTrigonalLattice(a, c);
+ Lattice result = Lattice::createHexagonalLattice(a, c);
result.setSelectionRule(SimpleSelectionRule(-1, 1, 1, 3));
return result;
}
diff --git a/Tests/Functional/Python/PyCore/mesocrystal1.py b/Tests/Functional/Python/PyCore/mesocrystal1.py
index 9a7fc15556c..9f42a1e2863 100644
--- a/Tests/Functional/Python/PyCore/mesocrystal1.py
+++ b/Tests/Functional/Python/PyCore/mesocrystal1.py
@@ -123,7 +123,7 @@ class MySampleBuilder(IMultiLayerBuilder):
# create lattice
# -------------------------------------------------------------------------
def createLattice(self, stacking_radius_a, stacking_radius_c):
- lattice = Lattice.createTrigonalLattice(stacking_radius_a*2.0, stacking_radius_c*2.0*2.3)
+ lattice = Lattice.createHexagonalLattice(stacking_radius_a*2.0, stacking_radius_c*2.0*2.3)
p_result = Lattice(lattice)
selection_rule = SimpleSelectionRule(-1, 1, 1, 3)
p_result.setSelectionRule( selection_rule )
diff --git a/Tests/UnitTests/Core/Sample/CrystalTest.h b/Tests/UnitTests/Core/Sample/CrystalTest.h
index 5e22f442c0e..dbc87108a57 100644
--- a/Tests/UnitTests/Core/Sample/CrystalTest.h
+++ b/Tests/UnitTests/Core/Sample/CrystalTest.h
@@ -14,7 +14,7 @@ CrystalTest::~CrystalTest() = default;
TEST_F(CrystalTest, getChildren)
{
- Lattice lattice = Lattice::createTrigonalLattice(1.0, 2.0);
+ Lattice lattice = Lattice::createHexagonalLattice(1.0, 2.0);
ParticleComposition composition;
Crystal crystal(composition, lattice);
diff --git a/Tests/UnitTests/Core/Sample/LatticeTest.h b/Tests/UnitTests/Core/Sample/LatticeTest.h
index cc962327b72..e7ba1fdff5c 100644
--- a/Tests/UnitTests/Core/Sample/LatticeTest.h
+++ b/Tests/UnitTests/Core/Sample/LatticeTest.h
@@ -163,10 +163,10 @@ TEST_F(LatticeTest, FCCLatticeTest)
EXPECT_EQ(fcc3, l1.getBasisVectorC());
}
-// tests trigonal lattice creation
-TEST_F(LatticeTest, TrigonalLatticeTest)
+// tests hexagonal lattice creation
+TEST_F(LatticeTest, HexagonalLatticeTest)
{
- Lattice l1 = Lattice::createTrigonalLattice(1, 4);
+ Lattice l1 = Lattice::createHexagonalLattice(1, 4);
kvector_t tri1(1, 0.0, 0.0);
kvector_t tri2(-1 / 2.0, std::sqrt(3.0) * 1 / 2.0, 0);
diff --git a/Tests/UnitTests/Core/Sample/MesoCrystalTest.h b/Tests/UnitTests/Core/Sample/MesoCrystalTest.h
index 8d678f0cf97..c367d146b8a 100644
--- a/Tests/UnitTests/Core/Sample/MesoCrystalTest.h
+++ b/Tests/UnitTests/Core/Sample/MesoCrystalTest.h
@@ -16,7 +16,7 @@ MesoCrystalTest::~MesoCrystalTest() = default;
TEST_F(MesoCrystalTest, getChildren)
{
- Lattice lattice = Lattice::createTrigonalLattice(1.0, 2.0);
+ Lattice lattice = Lattice::createHexagonalLattice(1.0, 2.0);
ParticleComposition composition;
Crystal crystal(composition, lattice);
MesoCrystal meso(crystal, FormFactorFullSphere(1.0));
diff --git a/auto/Wrap/libBornAgainCore.py b/auto/Wrap/libBornAgainCore.py
index 65fa2a3444f..144f5323d88 100644
--- a/auto/Wrap/libBornAgainCore.py
+++ b/auto/Wrap/libBornAgainCore.py
@@ -24519,17 +24519,29 @@ class Lattice(INode):
return _libBornAgainCore.Lattice_setSelectionRule(self, p_selection_rule)
+ def createCubicLattice(a):
+ """createCubicLattice(double a) -> Lattice"""
+ return _libBornAgainCore.Lattice_createCubicLattice(a)
+
+ createCubicLattice = staticmethod(createCubicLattice)
+
def createFCCLattice(a):
"""createFCCLattice(double a) -> Lattice"""
return _libBornAgainCore.Lattice_createFCCLattice(a)
createFCCLattice = staticmethod(createFCCLattice)
- def createTrigonalLattice(a, c):
- """createTrigonalLattice(double a, double c) -> Lattice"""
- return _libBornAgainCore.Lattice_createTrigonalLattice(a, c)
+ def createHexagonalLattice(a, c):
+ """createHexagonalLattice(double a, double c) -> Lattice"""
+ return _libBornAgainCore.Lattice_createHexagonalLattice(a, c)
+
+ createHexagonalLattice = staticmethod(createHexagonalLattice)
+
+ def createHCPLattice(a, c):
+ """createHCPLattice(double a, double c) -> Lattice"""
+ return _libBornAgainCore.Lattice_createHCPLattice(a, c)
- createTrigonalLattice = staticmethod(createTrigonalLattice)
+ createHCPLattice = staticmethod(createHCPLattice)
def onChange(self):
"""
@@ -24545,13 +24557,21 @@ class Lattice(INode):
Lattice_swigregister = _libBornAgainCore.Lattice_swigregister
Lattice_swigregister(Lattice)
+def Lattice_createCubicLattice(a):
+ """Lattice_createCubicLattice(double a) -> Lattice"""
+ return _libBornAgainCore.Lattice_createCubicLattice(a)
+
def Lattice_createFCCLattice(a):
"""Lattice_createFCCLattice(double a) -> Lattice"""
return _libBornAgainCore.Lattice_createFCCLattice(a)
-def Lattice_createTrigonalLattice(a, c):
- """Lattice_createTrigonalLattice(double a, double c) -> Lattice"""
- return _libBornAgainCore.Lattice_createTrigonalLattice(a, c)
+def Lattice_createHexagonalLattice(a, c):
+ """Lattice_createHexagonalLattice(double a, double c) -> Lattice"""
+ return _libBornAgainCore.Lattice_createHexagonalLattice(a, c)
+
+def Lattice_createHCPLattice(a, c):
+ """Lattice_createHCPLattice(double a, double c) -> Lattice"""
+ return _libBornAgainCore.Lattice_createHCPLattice(a, c)
def CreateFCCLattice(lattice_constant, orientation):
@@ -24562,6 +24582,10 @@ def CreateFCCLattice(lattice_constant, orientation):
"""
return _libBornAgainCore.CreateFCCLattice(lattice_constant, orientation)
+
+def CreateHCPLattice(a, c, orientation):
+ """CreateHCPLattice(double a, double c, ILatticeOrientation orientation) -> Lattice"""
+ return _libBornAgainCore.CreateHCPLattice(a, c, orientation)
class Lattice1DParameters(_object):
"""
diff --git a/auto/Wrap/libBornAgainCore_wrap.cpp b/auto/Wrap/libBornAgainCore_wrap.cpp
index 836d5d27a8b..89fce75173d 100644
--- a/auto/Wrap/libBornAgainCore_wrap.cpp
+++ b/auto/Wrap/libBornAgainCore_wrap.cpp
@@ -104793,6 +104793,28 @@ fail:
}
+SWIGINTERN PyObject *_wrap_Lattice_createCubicLattice(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
+ PyObject *resultobj = 0;
+ double arg1 ;
+ double val1 ;
+ int ecode1 = 0 ;
+ PyObject * obj0 = 0 ;
+ SwigValueWrapper< Lattice > result;
+
+ if (!PyArg_ParseTuple(args,(char *)"O:Lattice_createCubicLattice",&obj0)) SWIG_fail;
+ ecode1 = SWIG_AsVal_double(obj0, &val1);
+ if (!SWIG_IsOK(ecode1)) {
+ SWIG_exception_fail(SWIG_ArgError(ecode1), "in method '" "Lattice_createCubicLattice" "', argument " "1"" of type '" "double""'");
+ }
+ arg1 = static_cast< double >(val1);
+ result = Lattice::createCubicLattice(arg1);
+ resultobj = SWIG_NewPointerObj((new Lattice(static_cast< const Lattice& >(result))), SWIGTYPE_p_Lattice, SWIG_POINTER_OWN | 0 );
+ return resultobj;
+fail:
+ return NULL;
+}
+
+
SWIGINTERN PyObject *_wrap_Lattice_createFCCLattice(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
PyObject *resultobj = 0;
double arg1 ;
@@ -104815,7 +104837,7 @@ fail:
}
-SWIGINTERN PyObject *_wrap_Lattice_createTrigonalLattice(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
+SWIGINTERN PyObject *_wrap_Lattice_createHexagonalLattice(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
PyObject *resultobj = 0;
double arg1 ;
double arg2 ;
@@ -104827,18 +104849,49 @@ SWIGINTERN PyObject *_wrap_Lattice_createTrigonalLattice(PyObject *SWIGUNUSEDPAR
PyObject * obj1 = 0 ;
SwigValueWrapper< Lattice > result;
- if (!PyArg_ParseTuple(args,(char *)"OO:Lattice_createTrigonalLattice",&obj0,&obj1)) SWIG_fail;
+ if (!PyArg_ParseTuple(args,(char *)"OO:Lattice_createHexagonalLattice",&obj0,&obj1)) SWIG_fail;
ecode1 = SWIG_AsVal_double(obj0, &val1);
if (!SWIG_IsOK(ecode1)) {
- SWIG_exception_fail(SWIG_ArgError(ecode1), "in method '" "Lattice_createTrigonalLattice" "', argument " "1"" of type '" "double""'");
+ SWIG_exception_fail(SWIG_ArgError(ecode1), "in method '" "Lattice_createHexagonalLattice" "', argument " "1"" of type '" "double""'");
}
arg1 = static_cast< double >(val1);
ecode2 = SWIG_AsVal_double(obj1, &val2);
if (!SWIG_IsOK(ecode2)) {
- SWIG_exception_fail(SWIG_ArgError(ecode2), "in method '" "Lattice_createTrigonalLattice" "', argument " "2"" of type '" "double""'");
+ SWIG_exception_fail(SWIG_ArgError(ecode2), "in method '" "Lattice_createHexagonalLattice" "', argument " "2"" of type '" "double""'");
}
arg2 = static_cast< double >(val2);
- result = Lattice::createTrigonalLattice(arg1,arg2);
+ result = Lattice::createHexagonalLattice(arg1,arg2);
+ resultobj = SWIG_NewPointerObj((new Lattice(static_cast< const Lattice& >(result))), SWIGTYPE_p_Lattice, SWIG_POINTER_OWN | 0 );
+ return resultobj;
+fail:
+ return NULL;
+}
+
+
+SWIGINTERN PyObject *_wrap_Lattice_createHCPLattice(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
+ PyObject *resultobj = 0;
+ double arg1 ;
+ double arg2 ;
+ double val1 ;
+ int ecode1 = 0 ;
+ double val2 ;
+ int ecode2 = 0 ;
+ PyObject * obj0 = 0 ;
+ PyObject * obj1 = 0 ;
+ SwigValueWrapper< Lattice > result;
+
+ if (!PyArg_ParseTuple(args,(char *)"OO:Lattice_createHCPLattice",&obj0,&obj1)) SWIG_fail;
+ ecode1 = SWIG_AsVal_double(obj0, &val1);
+ if (!SWIG_IsOK(ecode1)) {
+ SWIG_exception_fail(SWIG_ArgError(ecode1), "in method '" "Lattice_createHCPLattice" "', argument " "1"" of type '" "double""'");
+ }
+ arg1 = static_cast< double >(val1);
+ ecode2 = SWIG_AsVal_double(obj1, &val2);
+ if (!SWIG_IsOK(ecode2)) {
+ SWIG_exception_fail(SWIG_ArgError(ecode2), "in method '" "Lattice_createHCPLattice" "', argument " "2"" of type '" "double""'");
+ }
+ arg2 = static_cast< double >(val2);
+ result = Lattice::createHCPLattice(arg1,arg2);
resultobj = SWIG_NewPointerObj((new Lattice(static_cast< const Lattice& >(result))), SWIGTYPE_p_Lattice, SWIG_POINTER_OWN | 0 );
return resultobj;
fail:
@@ -104908,6 +104961,49 @@ fail:
}
+SWIGINTERN PyObject *_wrap_CreateHCPLattice(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
+ PyObject *resultobj = 0;
+ double arg1 ;
+ double arg2 ;
+ ILatticeOrientation *arg3 = 0 ;
+ double val1 ;
+ int ecode1 = 0 ;
+ double val2 ;
+ int ecode2 = 0 ;
+ void *argp3 = 0 ;
+ int res3 = 0 ;
+ PyObject * obj0 = 0 ;
+ PyObject * obj1 = 0 ;
+ PyObject * obj2 = 0 ;
+ SwigValueWrapper< Lattice > result;
+
+ if (!PyArg_ParseTuple(args,(char *)"OOO:CreateHCPLattice",&obj0,&obj1,&obj2)) SWIG_fail;
+ ecode1 = SWIG_AsVal_double(obj0, &val1);
+ if (!SWIG_IsOK(ecode1)) {
+ SWIG_exception_fail(SWIG_ArgError(ecode1), "in method '" "CreateHCPLattice" "', argument " "1"" of type '" "double""'");
+ }
+ arg1 = static_cast< double >(val1);
+ ecode2 = SWIG_AsVal_double(obj1, &val2);
+ if (!SWIG_IsOK(ecode2)) {
+ SWIG_exception_fail(SWIG_ArgError(ecode2), "in method '" "CreateHCPLattice" "', argument " "2"" of type '" "double""'");
+ }
+ arg2 = static_cast< double >(val2);
+ res3 = SWIG_ConvertPtr(obj2, &argp3, SWIGTYPE_p_ILatticeOrientation, 0 | 0);
+ if (!SWIG_IsOK(res3)) {
+ SWIG_exception_fail(SWIG_ArgError(res3), "in method '" "CreateHCPLattice" "', argument " "3"" of type '" "ILatticeOrientation const &""'");
+ }
+ if (!argp3) {
+ SWIG_exception_fail(SWIG_ValueError, "invalid null reference " "in method '" "CreateHCPLattice" "', argument " "3"" of type '" "ILatticeOrientation const &""'");
+ }
+ arg3 = reinterpret_cast< ILatticeOrientation * >(argp3);
+ result = LatticeUtils::CreateHCPLattice(arg1,arg2,(ILatticeOrientation const &)*arg3);
+ resultobj = SWIG_NewPointerObj((new Lattice(static_cast< const Lattice& >(result))), SWIGTYPE_p_Lattice, SWIG_POINTER_OWN | 0 );
+ return resultobj;
+fail:
+ return NULL;
+}
+
+
SWIGINTERN PyObject *_wrap_new_Lattice1DParameters__SWIG_0(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
PyObject *resultobj = 0;
Lattice1DParameters *result = 0 ;
@@ -136813,8 +136909,10 @@ static PyMethodDef SwigMethods[] = {
"Sets a selection rule for the reciprocal vectors. \n"
"\n"
""},
+ { (char *)"Lattice_createCubicLattice", _wrap_Lattice_createCubicLattice, METH_VARARGS, (char *)"Lattice_createCubicLattice(double a) -> Lattice"},
{ (char *)"Lattice_createFCCLattice", _wrap_Lattice_createFCCLattice, METH_VARARGS, (char *)"Lattice_createFCCLattice(double a) -> Lattice"},
- { (char *)"Lattice_createTrigonalLattice", _wrap_Lattice_createTrigonalLattice, METH_VARARGS, (char *)"Lattice_createTrigonalLattice(double a, double c) -> Lattice"},
+ { (char *)"Lattice_createHexagonalLattice", _wrap_Lattice_createHexagonalLattice, METH_VARARGS, (char *)"Lattice_createHexagonalLattice(double a, double c) -> Lattice"},
+ { (char *)"Lattice_createHCPLattice", _wrap_Lattice_createHCPLattice, METH_VARARGS, (char *)"Lattice_createHCPLattice(double a, double c) -> Lattice"},
{ (char *)"Lattice_onChange", _wrap_Lattice_onChange, METH_VARARGS, (char *)"\n"
"Lattice_onChange(Lattice self)\n"
"\n"
@@ -136830,6 +136928,7 @@ static PyMethodDef SwigMethods[] = {
"Lattice LatticeUtils::CreateFCCLattice(double lattice_constant, const ILatticeOrientation &orientation)\n"
"\n"
""},
+ { (char *)"CreateHCPLattice", _wrap_CreateHCPLattice, METH_VARARGS, (char *)"CreateHCPLattice(double a, double c, ILatticeOrientation orientation) -> Lattice"},
{ (char *)"new_Lattice1DParameters", _wrap_new_Lattice1DParameters, METH_VARARGS, (char *)"\n"
"Lattice1DParameters()\n"
"new_Lattice1DParameters(double length, double xi) -> Lattice1DParameters\n"
--
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