From bd3e19374a43498956fcf682a186e256b3e9f4c6 Mon Sep 17 00:00:00 2001
From: Owen Arnold <owen.arnold@stfc.ac.uk>
Date: Wed, 2 Aug 2017 14:21:46 +0100
Subject: [PATCH] refs #20150. Precomputation
---
.../MantidGeometry/Crystal/IndexingUtils.h | 7 +--
.../Geometry/src/Crystal/IndexingUtils.cpp | 46 +++++++++----------
Framework/Geometry/test/IndexingUtilsTest.h | 20 +++++---
3 files changed, 40 insertions(+), 33 deletions(-)
diff --git a/Framework/Geometry/inc/MantidGeometry/Crystal/IndexingUtils.h b/Framework/Geometry/inc/MantidGeometry/Crystal/IndexingUtils.h
index 9dcfbc2ea6b..6b9e197262b 100644
--- a/Framework/Geometry/inc/MantidGeometry/Crystal/IndexingUtils.h
+++ b/Framework/Geometry/inc/MantidGeometry/Crystal/IndexingUtils.h
@@ -136,9 +136,10 @@ public:
double req_tolerance, double min_vol);
/// Get the vector in the direction of "c" given other unit cell information
- static Kernel::V3D Make_c_dir(const Kernel::V3D &a_dir,
- const Kernel::V3D &b_dir, double c,
- double alpha, double beta, double gamma);
+ static Kernel::V3D makeCDir(const Kernel::V3D &a_dir,
+ const Kernel::V3D &b_dir, const double &c,
+ const double &cosAlpha, const double &cosBeta,
+ const double &cosGamma, const double &sinGamma);
/// Construct a sublist of the specified list of a,b,c directions, by
/// removing all directions that seem to be duplicates.
diff --git a/Framework/Geometry/src/Crystal/IndexingUtils.cpp b/Framework/Geometry/src/Crystal/IndexingUtils.cpp
index 1f8a200b356..ba555caec7f 100644
--- a/Framework/Geometry/src/Crystal/IndexingUtils.cpp
+++ b/Framework/Geometry/src/Crystal/IndexingUtils.cpp
@@ -918,18 +918,19 @@ double IndexingUtils::ScanFor_UB(DblMatrix &UB,
auto b = cell.b();
auto c = cell.c();
- auto alpha = cell.alpha();
- auto beta = cell.beta();
- auto gamma = cell.gamma();
+ // Precompute required trigonometric functions
+ const auto cosAlpha = std::cos(cell.alpha() * DEG_TO_RAD);
+ const auto cosBeta = std::cos(cell.beta() * DEG_TO_RAD);
+ const auto cosGamma = std::cos(cell.gamma() * DEG_TO_RAD);
+ const auto sinGamma = std::sin(cell.gamma() * DEG_TO_RAD);
+ const auto gamma_degrees = cell.gamma();
V3D a_dir;
V3D b_dir;
V3D c_dir;
double num_a_steps = std::round(90.0 / degrees_per_step);
- double gamma_radians = gamma * DEG_TO_RAD;
-
- int num_b_steps = boost::math::iround(4.0 * sin(gamma_radians) * num_a_steps);
+ int num_b_steps = boost::math::iround(4.0 * sinGamma * num_a_steps);
std::vector<V3D> a_dir_list =
MakeHemisphereDirections(boost::numeric_cast<int>(num_a_steps));
@@ -957,13 +958,14 @@ double IndexingUtils::ScanFor_UB(DblMatrix &UB,
a_dir_temp *= a;
b_dir_list = MakeCircleDirections(boost::numeric_cast<int>(num_b_steps),
- a_dir_temp, gamma);
+ a_dir_temp, gamma_degrees);
for (auto &b_dir_num : b_dir_list) {
b_dir_temp = b_dir_num;
b_dir_temp = V3D(b_dir_temp);
b_dir_temp *= b;
- c_dir_temp = Make_c_dir(a_dir_temp, b_dir_temp, c, alpha, beta, gamma);
+ c_dir_temp = makeCDir(a_dir_temp, b_dir_temp, c, cosAlpha, cosBeta,
+ cosGamma, sinGamma);
int num_indexed = 0;
for (const auto &q_vector : q_vectors) {
bool indexes_peak = true;
@@ -1681,25 +1683,23 @@ bool IndexingUtils::FormUB_From_abc_Vectors(DblMatrix &UB,
@param b_dir V3D object with length "b" in the direction of the rotated
cell edge "b"
@param c The length of the third cell edge, c.
- @param alpha angle between edges b and c in degrees.
- @param beta angle between edges c and a in degrees.
- @param gamma angle between edges a and b in degrees.
+ @param cosAlpha cos angle between edges b and c in radians.
+ @param cosBeta cos angle between edges c and a in radians.
+ @param cosGamma cos angle between edges a and b in radians.
+ @param sinGamma sin angle between edges a and b in radians.
@return A new V3D object with length "c", in the direction of the third
rotated unit cell edge, "c".
*/
-V3D IndexingUtils::Make_c_dir(const V3D &a_dir, const V3D &b_dir, double c,
- double alpha, double beta, double gamma) {
- double cos_alpha = cos(DEG_TO_RAD * alpha);
- double cos_beta = cos(DEG_TO_RAD * beta);
- double cos_gamma = cos(DEG_TO_RAD * gamma);
- double sin_gamma = sin(DEG_TO_RAD * gamma);
-
- double c1 = c * cos_beta;
- double c2 = c * (cos_alpha - cos_gamma * cos_beta) / sin_gamma;
- double V = sqrt(1 - cos_alpha * cos_alpha - cos_beta * cos_beta -
- cos_gamma * cos_gamma + 2 * cos_alpha * cos_beta * cos_gamma);
- double c3 = c * V / sin_gamma;
+V3D IndexingUtils::makeCDir(const V3D &a_dir, const V3D &b_dir, const double &c,
+ const double &cosAlpha, const double &cosBeta,
+ const double &cosGamma, const double &sinGamma) {
+
+ double c1 = c * cosBeta;
+ double c2 = c * (cosAlpha - cosGamma * cosBeta) / sinGamma;
+ double V = sqrt(1 - cosAlpha * cosAlpha - cosBeta * cosBeta -
+ cosGamma * cosGamma + 2 * cosAlpha * cosBeta * cosGamma);
+ double c3 = c * V / sinGamma;
auto basis_1 = Kernel::toVector3d(a_dir).normalized();
auto basis_3 =
diff --git a/Framework/Geometry/test/IndexingUtilsTest.h b/Framework/Geometry/test/IndexingUtilsTest.h
index fdc03cb1247..585d0fbd180 100644
--- a/Framework/Geometry/test/IndexingUtilsTest.h
+++ b/Framework/Geometry/test/IndexingUtilsTest.h
@@ -433,16 +433,22 @@ public:
}
}
- void test_Make_c_dir() {
+ void test_make_c_dir() {
V3D a_dir(1, 2, 3);
V3D b_dir(-3, 2, 1);
- double gamma = a_dir.angle(b_dir) * 180.0 / M_PI;
- double alpha = 123;
- double beta = 74;
- double c_length = 10;
- V3D result =
- IndexingUtils::Make_c_dir(a_dir, b_dir, c_length, alpha, beta, gamma);
+ const double gamma = a_dir.angle(b_dir) * 180.0 / M_PI;
+ const double alpha = 123;
+ const double beta = 74;
+ const double c_length = 10;
+
+ const double cosAlpha = std::cos(alpha * M_PI / 180);
+ const double cosBeta = std::cos(beta * M_PI / 180);
+ const double cosGamma = std::cos(gamma * M_PI / 180);
+ const double sinGamma = std::sin(gamma * M_PI / 180);
+
+ V3D result = IndexingUtils::makeCDir(a_dir, b_dir, c_length, cosAlpha,
+ cosBeta, cosGamma, sinGamma);
double alpha_calc = result.angle(b_dir) * 180 / M_PI;
double beta_calc = result.angle(a_dir) * 180 / M_PI;
--
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