diff --git a/Framework/Crystal/src/FindUBUsingFFT.cpp b/Framework/Crystal/src/FindUBUsingFFT.cpp
index 1c0d3bd25feb7fb90cb7f9469552203a19664bf2..29789fa0b20e0997df05bfb5a74742f1b492d449 100644
--- a/Framework/Crystal/src/FindUBUsingFFT.cpp
+++ b/Framework/Crystal/src/FindUBUsingFFT.cpp
@@ -40,6 +40,11 @@ void FindUBUsingFFT::init() {
"Upper Bound on Lattice Parameters a, b, c");
this->declareProperty("Tolerance", 0.15, mustBePositive,
"Indexing Tolerance (0.15)");
+ this->declareProperty("Iterations", 4, "Iterations to refine UB (4)");
+ this->declareProperty("DegreesPerStep", 1.5,
+ "The resolution of the search through possible "
+ "orientations is specified by this parameter. One to "
+ "two degrees per step is usually adequate.");
}
/** Execute the algorithm.
@@ -48,8 +53,9 @@ void FindUBUsingFFT::exec() {
double min_d = this->getProperty("MinD");
double max_d = this->getProperty("MaxD");
double tolerance = this->getProperty("Tolerance");
+ int iterations = this->getProperty("Iterations");
- double degrees_per_step = 1.5;
+ double degrees_per_step = this->getProperty("DegreesPerStep");
PeaksWorkspace_sptr ws = this->getProperty("PeaksWorkspace");
@@ -63,7 +69,7 @@ void FindUBUsingFFT::exec() {
Matrix<double> UB(3, 3, false);
double error = IndexingUtils::Find_UB(UB, q_vectors, min_d, max_d, tolerance,
- degrees_per_step);
+ degrees_per_step, iterations);
g_log.notice() << "Error = " << error << '\n';
g_log.notice() << "UB = " << UB << '\n';
diff --git a/Framework/Crystal/src/FindUBUsingLatticeParameters.cpp b/Framework/Crystal/src/FindUBUsingLatticeParameters.cpp
index eaf220109897dbfb46c5260b8855abd96ab5840d..d7708ab5e4904ff855ebdfde72104fc37caa3c5b 100644
--- a/Framework/Crystal/src/FindUBUsingLatticeParameters.cpp
+++ b/Framework/Crystal/src/FindUBUsingLatticeParameters.cpp
@@ -48,6 +48,7 @@ void FindUBUsingLatticeParameters::init() {
"Indexing Tolerance (0.15)");
this->declareProperty("FixParameters", false,
"Do not optimise the UB after finding the orientation");
+ this->declareProperty("Iterations", 1, "Iterations to refine UB (1)");
}
/** Execute the algorithm.
@@ -62,6 +63,7 @@ void FindUBUsingLatticeParameters::exec() {
int num_initial = this->getProperty("NumInitial");
double tolerance = this->getProperty("Tolerance");
auto fixAll = this->getProperty("FixParameters");
+ auto iterations = this->getProperty("Iterations");
int base_index = -1; // these "could" be properties if need be
double degrees_per_step = 1.5;
@@ -83,7 +85,7 @@ void FindUBUsingLatticeParameters::exec() {
OrientedLattice lattice(a, b, c, alpha, beta, gamma);
double error =
IndexingUtils::Find_UB(UB, q_vectors, lattice, tolerance, base_index,
- num_initial, degrees_per_step, fixAll);
+ num_initial, degrees_per_step, fixAll, iterations);
g_log.notice() << "Error = " << error << '\n';
g_log.notice() << "UB = " << UB << '\n';
diff --git a/Framework/Geometry/inc/MantidGeometry/Crystal/IndexingUtils.h b/Framework/Geometry/inc/MantidGeometry/Crystal/IndexingUtils.h
index 59c29fefbe57334c428fab37c1077e56a7fce80f..76fc2b2622fc89d094e19daae6bdf9594b1967c1 100644
--- a/Framework/Geometry/inc/MantidGeometry/Crystal/IndexingUtils.h
+++ b/Framework/Geometry/inc/MantidGeometry/Crystal/IndexingUtils.h
@@ -55,7 +55,8 @@ public:
const std::vector<Kernel::V3D> &q_vectors,
OrientedLattice &lattice, double required_tolerance,
int base_index, size_t num_initial,
- double degrees_per_step, bool fixAll = false);
+ double degrees_per_step, bool fixAll = false,
+ int iterations = 1);
/// Find the UB matrix that most nearly indexes the specified qxyz values
/// given the range of possible real space unit cell edge lengths.
@@ -69,7 +70,7 @@ public:
static double Find_UB(Kernel::DblMatrix &UB,
const std::vector<Kernel::V3D> &q_vectors, double min_d,
double max_d, double required_tolerance,
- double degrees_per_step);
+ double degrees_per_step, int iterations = 4);
/// Find the UB matrix that most nearly maps hkl to qxyz for 3 or more peaks
static double Optimize_UB(Kernel::DblMatrix &UB,
diff --git a/Framework/Geometry/src/Crystal/IndexingUtils.cpp b/Framework/Geometry/src/Crystal/IndexingUtils.cpp
index 5dda7228290d211940a803b0a3ac4af45d36f2ad..5e4fb0fbe8c6362c2f52fdf1dc3f5d707140ad8d 100644
--- a/Framework/Geometry/src/Crystal/IndexingUtils.cpp
+++ b/Framework/Geometry/src/Crystal/IndexingUtils.cpp
@@ -77,6 +77,7 @@ const constexpr double RAD_TO_DEG = 180. / M_PI;
orientations used during the initial scan.
@param fixAll Fix the lattice parameters and do not optimise
the UB matrix.
+ @param iterations Number of refinements of UB
@return This will return the sum of the squares of the residual errors.
@@ -90,7 +91,7 @@ double IndexingUtils::Find_UB(DblMatrix &UB, const std::vector<V3D> &q_vectors,
OrientedLattice &lattice,
double required_tolerance, int base_index,
size_t num_initial, double degrees_per_step,
- bool fixAll) {
+ bool fixAll, int iterations) {
if (UB.numRows() != 3 || UB.numCols() != 3) {
throw std::invalid_argument("Find_UB(): UB matrix NULL or not 3X3");
}
@@ -176,15 +177,16 @@ double IndexingUtils::Find_UB(DblMatrix &UB, const std::vector<V3D> &q_vectors,
for (size_t i = some_qs.size(); i < num_initial; i++)
some_qs.push_back(sorted_qs[i]);
-
- try {
- GetIndexedPeaks(UB, some_qs, required_tolerance, miller_ind, indexed_qs,
- fit_error);
- Matrix<double> temp_UB(3, 3, false);
- fit_error = Optimize_UB(temp_UB, miller_ind, indexed_qs);
- UB = temp_UB;
- } catch (...) {
- // failed to fit using these peaks, so add some more and try again
+ for (int counter = 0; counter < iterations; counter++) {
+ try {
+ GetIndexedPeaks(UB, some_qs, required_tolerance, miller_ind, indexed_qs,
+ fit_error);
+ Matrix<double> temp_UB(3, 3, false);
+ fit_error = Optimize_UB(temp_UB, miller_ind, indexed_qs);
+ UB = temp_UB;
+ } catch (...) {
+ // failed to fit using these peaks, so add some more and try again
+ }
}
}
@@ -192,14 +194,16 @@ double IndexingUtils::Find_UB(DblMatrix &UB, const std::vector<V3D> &q_vectors,
if (!fixAll &&
q_vectors.size() >= 3) // try one last refinement using all peaks
{
- try {
- GetIndexedPeaks(UB, q_vectors, required_tolerance, miller_ind, indexed_qs,
- fit_error);
- Matrix<double> temp_UB = UB;
- fit_error = Optimize_UB(temp_UB, miller_ind, indexed_qs, sigabc);
- UB = temp_UB;
- } catch (...) {
- // failed to improve UB using these peaks, so just return the current UB
+ for (int counter = 0; counter < iterations; counter++) {
+ try {
+ GetIndexedPeaks(UB, q_vectors, required_tolerance, miller_ind,
+ indexed_qs, fit_error);
+ Matrix<double> temp_UB = UB;
+ fit_error = Optimize_UB(temp_UB, miller_ind, indexed_qs, sigabc);
+ UB = temp_UB;
+ } catch (...) {
+ // failed to improve UB using these peaks, so just return the current UB
+ }
}
}
// Regardless of how we got the UB, find the
@@ -448,6 +452,7 @@ double IndexingUtils::Find_UB(DblMatrix &UB, const std::vector<V3D> &q_vectors,
from integer values for a peak to be indexed.
@param degrees_per_step The number of degrees between different
orientations used during the initial scan.
+ @param iterations Number of refinements of UB
@return This will return the sum of the squares of the residual errors.
@@ -464,7 +469,7 @@ double IndexingUtils::Find_UB(DblMatrix &UB, const std::vector<V3D> &q_vectors,
double IndexingUtils::Find_UB(DblMatrix &UB, const std::vector<V3D> &q_vectors,
double min_d, double max_d,
double required_tolerance,
- double degrees_per_step) {
+ double degrees_per_step, int iterations) {
if (UB.numRows() != 3 || UB.numCols() != 3) {
throw std::invalid_argument("Find_UB(): UB matrix NULL or not 3X3");
}
@@ -529,7 +534,7 @@ double IndexingUtils::Find_UB(DblMatrix &UB, const std::vector<V3D> &q_vectors,
GetIndexedPeaks(UB, q_vectors, required_tolerance, miller_ind, indexed_qs,
fit_error);
- for (int counter = 0; counter < 4; counter++) {
+ for (int counter = 0; counter < iterations; counter++) {
try {
fit_error = Optimize_UB(temp_UB, miller_ind, indexed_qs);
UB = temp_UB;
@@ -1343,7 +1348,7 @@ size_t IndexingUtils::FFTScanFor_Directions(std::vector<V3D> &directions,
for (auto &temp_dir : temp_dirs) {
current_dir = temp_dir;
double length = current_dir.norm();
- if (length >= min_d && length <= max_d)
+ if (length >= 0.8 * min_d && length <= 1.2 * max_d)
temp_dirs_2.push_back(current_dir);
}
// only keep directions that index at
@@ -1508,9 +1513,7 @@ double IndexingUtils::GetFirstMaxIndex(const double magnitude_fft[], size_t N,
bool IndexingUtils::FormUB_From_abc_Vectors(DblMatrix &UB,
const std::vector<V3D> &directions,
size_t a_index, double min_d,
- double max_d)
-
-{
+ double max_d) {
if (UB.numRows() != 3 || UB.numCols() != 3) {
throw std::invalid_argument("Find_UB(): UB matrix NULL or not 3X3");
}
@@ -1521,7 +1524,7 @@ bool IndexingUtils::FormUB_From_abc_Vectors(DblMatrix &UB,
// the possible range of d-values
// implies a bound on the minimum
// angle between a,b, c vectors.
- double min_deg = (RAD_TO_DEG)*atan(2.0 * min_d / max_d);
+ double min_deg = (RAD_TO_DEG)*atan(2.0 * std::min(0.2, min_d / max_d));
double epsilon = 5; // tolerance on right angle (degrees)
V3D b_dir;
diff --git a/Framework/Geometry/test/IndexingUtilsTest.h b/Framework/Geometry/test/IndexingUtilsTest.h
index 585d0fbd180f97eebfac603d84739002e6634741..200bd61e8ec9d09bda9f2c7bc6f25e2f5adc4104 100644
--- a/Framework/Geometry/test/IndexingUtilsTest.h
+++ b/Framework/Geometry/test/IndexingUtilsTest.h
@@ -314,7 +314,7 @@ public:
IndexingUtils::FFTScanFor_Directions(directions, q_vectors, d_min, d_max,
required_tolerance, degrees_per_step);
- TS_ASSERT_EQUALS(5, directions.size());
+ TS_ASSERT_EQUALS(8, directions.size());
for (size_t i = 0; i < 3; i++) {
V3D vec = directions[i];
diff --git a/docs/source/release/v3.12.0/diffraction.rst b/docs/source/release/v3.12.0/diffraction.rst
index 5affcb02f42fd99b4c42b2dbf91baa6c567be595..5f3832109ec2c2e95e88eaf2612b36df93c39c32 100644
--- a/docs/source/release/v3.12.0/diffraction.rst
+++ b/docs/source/release/v3.12.0/diffraction.rst
@@ -45,6 +45,10 @@ Single Crystal Diffraction
- :ref:`IntegratePeaksMDHKL <algm-IntegratePeaksMDHKL>` now has option to specify background shell instead of using default background determination.
+- :ref:`FindUBUsingFFT <algm-FindUBUsingFFT>` now has options to specify number of iterations to refine UB and also resolution of the search through possible orientations. Minimum angle between a,b,c vectors reduced for large unit cells.
+
+- :ref:`FindUBUsingLatticeParameters <algm-FindUBUsingLatticeParameters>` now has option to specify number of iterations to refine UB.
+
Imaging
-------