diff --git a/CHANGELOG b/CHANGELOG
index 049d162bd1ab3ca3b77c77121752cc62199dd57e..ae083be77ffe70acee36cb395a646d119e72b115 100644
--- a/CHANGELOG
+++ b/CHANGELOG
@@ -8,6 +8,7 @@ BornAgain-1.18.99, ongoing development
* Removed some interference functions constructors
* Remove old R&T computations from API (now in Code/Legacy and Tests)
* Python plot API entirely keyword based
+ * Add support for Q-Offset in QSpecScan
> Fixes of unreported bugs:
* Several GUI bugs that caused crashes
* For alpha_i=0, set scattered intensity to 0
diff --git a/Core/Scan/QSpecScan.cpp b/Core/Scan/QSpecScan.cpp
index ffb4c3487c77aa8924f27dd072ed37bcfe37ede2..305700f79dab26ec79e4b5dad4e52cb6be39eed9 100644
--- a/Core/Scan/QSpecScan.cpp
+++ b/Core/Scan/QSpecScan.cpp
@@ -41,6 +41,7 @@ QSpecScan::~QSpecScan() = default;
QSpecScan* QSpecScan::clone() const {
auto* result = new QSpecScan(*m_qs);
result->setQResolution(*m_resolution);
+ result->setOffset(m_offset);
return result;
}
@@ -52,7 +53,9 @@ QSpecScan::generateSimulationElements(const Instrument& instrument) const {
std::vector<SpecularSimulationElement> result;
result.reserve(qz.size());
for (size_t i = 0, size = qz.size(); i < size; ++i)
- result.emplace_back(SpecularSimulationElement(-qz[i] / 2.0, instrument, qz[i] >= 0));
+ result.emplace_back(
+ SpecularSimulationElement(-(qz[i] + m_offset) / 2.0, instrument, qz[i] >= 0));
+
return result;
}
diff --git a/Core/Scan/QSpecScan.h b/Core/Scan/QSpecScan.h
index 89bf72cfe5d5e744577b0df861cecf54758446c7..7838a73bcc9cc2f130a0f8011d0fe10632884cd3 100644
--- a/Core/Scan/QSpecScan.h
+++ b/Core/Scan/QSpecScan.h
@@ -83,6 +83,9 @@ public:
void setAbsoluteQResolution(const IRangedDistribution& distr,
const std::vector<double>& std_dev);
+ void setOffset(double offset) { m_offset = offset; }
+ double offset() const { return m_offset; }
+
private:
void checkInitialization();
std::vector<double> generateQzVector() const;
@@ -91,6 +94,8 @@ private:
const std::unique_ptr<IAxis> m_qs;
std::unique_ptr<ScanResolution> m_resolution;
mutable std::vector<std::vector<ParameterSample>> m_q_res_cache;
+
+ double m_offset = 0.;
};
#endif // BORNAGAIN_CORE_SCAN_QSPECSCAN_H
diff --git a/Examples/fit56_SpecularAdvanced/Pt_layer_fit.py b/Examples/fit56_SpecularAdvanced/Pt_layer_fit.py
index 95ea478c3acba5e0b77e12ff4353923debbdce26..8438bd423b902b908401408829acb265c62c8883 100644
--- a/Examples/fit56_SpecularAdvanced/Pt_layer_fit.py
+++ b/Examples/fit56_SpecularAdvanced/Pt_layer_fit.py
@@ -57,9 +57,9 @@ def get_sample(params):
def get_simulation(q_axis, parameters):
- q_axis = q_axis + parameters["q_offset"]
scan = ba.QSpecScan(q_axis)
-
+ scan.setOffset( parameters["q_offset"] )
+
n_sig = 4.0
n_samples = 25
@@ -84,12 +84,12 @@ def run_simulation(q_axis, fitParams):
return simulation #.result()
-def qr(result, q_offset=0):
+def qr(result):
"""
helper function to return the q axis and
reflectivity from simulation result
"""
- q = numpy.array(result.result().axis(ba.Axes.QSPACE)) - q_offset
+ q = numpy.array(result.result().axis(ba.Axes.QSPACE))
r = numpy.array(result.result().array(ba.Axes.QSPACE))
return q, r
@@ -232,8 +232,7 @@ if __name__ == '__main__':
paramsInitial = {d: v[0] for d, v in startParams.items()}
qzs = numpy.linspace(qmin, qmax, scan_size)
- q, r = qr(run_simulation(qzs, paramsInitial),
- dict(paramsInitial, **fixedParams)["q_offset"])
+ q, r = qr(run_simulation(qzs, paramsInitial))
data = get_Experimental_data(qmin, qmax)
plot(q, r, data, f'PtLayerFit_initial.pdf',
@@ -246,6 +245,5 @@ if __name__ == '__main__':
print("Fit Result:")
print(fitResult)
- q, r = qr(run_simulation(qzs, fitParams=fitResult),
- fitResult["q_offset"])
+ q, r = qr(run_simulation(qzs, fitParams=fitResult))
plot(q, r, data, f'PtLayerFit_fit.pdf', dict(fitResult, **fixedParams))
diff --git a/Tests/UnitTests/Core/Fresnel/SpecularScanTest.cpp b/Tests/UnitTests/Core/Fresnel/SpecularScanTest.cpp
index 4c35f9afbfea82b8cf6405e07a43eef74aa9f5e9..3df1c01142d516e9ef1f7443883e9a3163549c71 100644
--- a/Tests/UnitTests/Core/Fresnel/SpecularScanTest.cpp
+++ b/Tests/UnitTests/Core/Fresnel/SpecularScanTest.cpp
@@ -7,6 +7,8 @@
#include "Device/Instrument/Instrument.h"
#include "Device/Resolution/ScanResolution.h"
#include "Param/Distrib/RangedDistributions.h"
+#include "Sample/Material/MaterialFactoryFuncs.h"
+#include "Sample/Slice/Slice.h"
#include "Tests/GTestWrapper/google_test.h"
class SpecularScanTest : public ::testing::Test {};
@@ -123,6 +125,7 @@ TEST_F(SpecularScanTest, QScanInit) {
EXPECT_EQ(scan.numberOfSimulationElements(), axis.size());
EXPECT_EQ(scan.footprintFactor(), nullptr);
EXPECT_EQ(scan.footprint(0, 1), std::vector<double>{1.0});
+ EXPECT_EQ(scan.offset(), 0.);
EXPECT_THROW(scan.footprint(1, axis.size()), std::runtime_error);
EXPECT_NO_THROW(scan.footprint(0, axis.size()));
};
@@ -166,11 +169,13 @@ TEST_F(SpecularScanTest, AngularScanClone) {
TEST_F(SpecularScanTest, QScanClone) {
QSpecScan scan(std::vector<double>{0.1, 0.2, 0.3});
+ scan.setOffset(2.22);
std::unique_ptr<QSpecScan> scan_clone(scan.clone());
EXPECT_EQ(*scan_clone->coordinateAxis(), *scan.coordinateAxis());
EXPECT_NE(scan_clone->coordinateAxis(), scan.coordinateAxis());
EXPECT_EQ(scan_clone->footprintFactor(), nullptr);
+ EXPECT_EQ(scan_clone->offset(), scan.offset());
}
TEST_F(SpecularScanTest, GenerateSimElements) {
@@ -183,13 +188,26 @@ TEST_F(SpecularScanTest, GenerateSimElements) {
for (size_t i = 0; i < sim_elements.size(); ++i)
EXPECT_TRUE(sim_elements[i].isCalculated());
- QSpecScan scan2(std::vector<double>{0.0, 0.2, 0.3});
+ const auto scan2_qvector = std::vector<double>{0.0, 0.2, 0.3};
+ QSpecScan scan2(scan2_qvector);
std::vector<SpecularSimulationElement> sim_elements2 =
- scan.generateSimulationElements(instrument);
+ scan2.generateSimulationElements(instrument);
EXPECT_EQ(sim_elements2.size(), scan2.numberOfSimulationElements());
EXPECT_EQ(scan2.numberOfSimulationElements(), 3u);
for (size_t i = 0; i < sim_elements2.size(); ++i)
EXPECT_TRUE(sim_elements2[i].isCalculated());
+
+ const double offset = 1.;
+ scan2.setOffset(offset);
+ std::vector<SpecularSimulationElement> sim_elements3 =
+ scan2.generateSimulationElements(instrument);
+ std::vector<Slice> slices;
+ slices.emplace_back(0., MaterialBySLD());
+ for (size_t i = 0; i < sim_elements3.size(); ++i){
+ const auto generatedKzs = sim_elements3[i].produceKz(slices);
+ EXPECT_EQ(generatedKzs[0].imag(), 0.);
+ EXPECT_EQ(2. * generatedKzs[0].real(), scan2_qvector[i] + offset);
+ }
}
TEST_F(SpecularScanTest, ErrorInput) {
diff --git a/auto/Wrap/libBornAgainCore.py b/auto/Wrap/libBornAgainCore.py
index cfecc37f6fe9182d06665a9092b1b78d89369dfe..41bfd1defca874425258fe94dfcce45a500d4b56 100644
--- a/auto/Wrap/libBornAgainCore.py
+++ b/auto/Wrap/libBornAgainCore.py
@@ -3448,6 +3448,14 @@ class QSpecScan(object):
"""
return _libBornAgainCore.QSpecScan_setAbsoluteQResolution(self, *args)
+ def setOffset(self, offset):
+ r"""setOffset(QSpecScan self, double offset)"""
+ return _libBornAgainCore.QSpecScan_setOffset(self, offset)
+
+ def offset(self):
+ r"""offset(QSpecScan self) -> double"""
+ return _libBornAgainCore.QSpecScan_offset(self)
+
# Register QSpecScan in _libBornAgainCore:
_libBornAgainCore.QSpecScan_swigregister(QSpecScan)
diff --git a/auto/Wrap/libBornAgainCore_wrap.cpp b/auto/Wrap/libBornAgainCore_wrap.cpp
index 7adfb9bbec23ffddc375fbf1566027c00dbffcab..4c09c1ce5fe7f533e6ac4df0be6e3201fd6b31c6 100644
--- a/auto/Wrap/libBornAgainCore_wrap.cpp
+++ b/auto/Wrap/libBornAgainCore_wrap.cpp
@@ -38690,6 +38690,58 @@ fail:
}
+SWIGINTERN PyObject *_wrap_QSpecScan_setOffset(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
+ PyObject *resultobj = 0;
+ QSpecScan *arg1 = (QSpecScan *) 0 ;
+ double arg2 ;
+ void *argp1 = 0 ;
+ int res1 = 0 ;
+ double val2 ;
+ int ecode2 = 0 ;
+ PyObject *swig_obj[2] ;
+
+ if (!SWIG_Python_UnpackTuple(args, "QSpecScan_setOffset", 2, 2, swig_obj)) SWIG_fail;
+ res1 = SWIG_ConvertPtr(swig_obj[0], &argp1,SWIGTYPE_p_QSpecScan, 0 | 0 );
+ if (!SWIG_IsOK(res1)) {
+ SWIG_exception_fail(SWIG_ArgError(res1), "in method '" "QSpecScan_setOffset" "', argument " "1"" of type '" "QSpecScan *""'");
+ }
+ arg1 = reinterpret_cast< QSpecScan * >(argp1);
+ ecode2 = SWIG_AsVal_double(swig_obj[1], &val2);
+ if (!SWIG_IsOK(ecode2)) {
+ SWIG_exception_fail(SWIG_ArgError(ecode2), "in method '" "QSpecScan_setOffset" "', argument " "2"" of type '" "double""'");
+ }
+ arg2 = static_cast< double >(val2);
+ (arg1)->setOffset(arg2);
+ resultobj = SWIG_Py_Void();
+ return resultobj;
+fail:
+ return NULL;
+}
+
+
+SWIGINTERN PyObject *_wrap_QSpecScan_offset(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
+ PyObject *resultobj = 0;
+ QSpecScan *arg1 = (QSpecScan *) 0 ;
+ void *argp1 = 0 ;
+ int res1 = 0 ;
+ PyObject *swig_obj[1] ;
+ double result;
+
+ if (!args) SWIG_fail;
+ swig_obj[0] = args;
+ res1 = SWIG_ConvertPtr(swig_obj[0], &argp1,SWIGTYPE_p_QSpecScan, 0 | 0 );
+ if (!SWIG_IsOK(res1)) {
+ SWIG_exception_fail(SWIG_ArgError(res1), "in method '" "QSpecScan_offset" "', argument " "1"" of type '" "QSpecScan const *""'");
+ }
+ arg1 = reinterpret_cast< QSpecScan * >(argp1);
+ result = (double)((QSpecScan const *)arg1)->offset();
+ resultobj = SWIG_From_double(static_cast< double >(result));
+ return resultobj;
+fail:
+ return NULL;
+}
+
+
SWIGINTERN PyObject *QSpecScan_swigregister(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
PyObject *obj;
if (!SWIG_Python_UnpackTuple(args, "swigregister", 1, 1, &obj)) return NULL;
@@ -44550,6 +44602,8 @@ static PyMethodDef SwigMethods[] = {
"Sets qz resolution values via IRangedDistribution and values of standard deviations. std_dev can be either single-valued or a numpy array. In the latter case the length of the array should coinside with the length of the qz-axis. \n"
"\n"
""},
+ { "QSpecScan_setOffset", _wrap_QSpecScan_setOffset, METH_VARARGS, "QSpecScan_setOffset(QSpecScan self, double offset)"},
+ { "QSpecScan_offset", _wrap_QSpecScan_offset, METH_O, "QSpecScan_offset(QSpecScan self) -> double"},
{ "QSpecScan_swigregister", QSpecScan_swigregister, METH_O, NULL},
{ "QSpecScan_swiginit", QSpecScan_swiginit, METH_VARARGS, NULL},
{ "delete_ISimulation", _wrap_delete_ISimulation, METH_O, "\n"