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v1.0.0-rc.40

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leonarski_f
2025-05-28 18:49:27 +02:00
parent aaae74e70b
commit 53c90ee5d8
340 changed files with 9583 additions and 5919 deletions
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79
tests/IndexingUnitTest.cpp
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@@ -3,12 +3,10 @@
#include <catch2/catch_all.hpp>
#include "../writer/HDF5Objects.h"
#include "../image_analysis/IndexerWrapper.h"
#define make_unit_cell(a1,a2,a3,a4,a5,a6) UnitCell{.a = a1, .b = a2, .c = a3, .alpha = a4, .beta = a5, .gamma = a6}
#include "../image_analysis/indexing/IndexerFactory.h"
TEST_CASE("CrystalLattice") {
CrystalLattice l(make_unit_cell(50,60,80, 90, 90, 90));
CrystalLattice l(50,60,80, 90, 90, 90);
REQUIRE(l.Vec0().Length() == Catch::Approx(50));
REQUIRE(l.Vec1().Length() == Catch::Approx(60));
REQUIRE(l.Vec2().Length() == Catch::Approx(80));
@@ -24,7 +22,7 @@ TEST_CASE("CrystalLattice") {
REQUIRE(uc0.beta == Catch::Approx(90));
REQUIRE(uc0.gamma == Catch::Approx(90));
l = CrystalLattice(make_unit_cell(30, 40, 70, 90, 95, 90));
l = CrystalLattice(30, 40, 70, 90, 95, 90);
REQUIRE(l.Vec0().Length() == Catch::Approx(30));
REQUIRE(l.Vec1().Length() == Catch::Approx(40));
REQUIRE(l.Vec2().Length() == Catch::Approx(70));
@@ -40,7 +38,7 @@ TEST_CASE("CrystalLattice") {
REQUIRE(uc1.beta == Catch::Approx(95));
REQUIRE(uc1.gamma == Catch::Approx(90));
l = CrystalLattice(make_unit_cell(45, 45, 70, 90, 90, 120));
l = CrystalLattice(45, 45, 70, 90, 90, 120);
REQUIRE(l.Vec0().Length() == Catch::Approx(45));
REQUIRE(l.Vec1().Length() == Catch::Approx(45));
REQUIRE(l.Vec2().Length() == Catch::Approx(70));
@@ -57,6 +55,42 @@ TEST_CASE("CrystalLattice") {
REQUIRE(uc2.gamma == Catch::Approx(120));
}
TEST_CASE("CrystalLattice_Sort") {
CrystalLattice l(80,60,50, 120, 90, 90);
REQUIRE(l.Vec0().Length() == Catch::Approx(50));
REQUIRE(l.Vec1().Length() == Catch::Approx(60));
REQUIRE(l.Vec2().Length() == Catch::Approx(80));
REQUIRE(angle_deg(l.Vec0(), l.Vec2()) == Catch::Approx(90));
REQUIRE(angle_deg(l.Vec0(), l.Vec1()) == Catch::Approx(120));
REQUIRE(angle_deg(l.Vec1(), l.Vec2()) == Catch::Approx(90));
}
TEST_CASE("CrystalLattice_Handedness") {
CrystalLattice l(Coord(1,0,0), Coord(0,1,0), Coord(0,0,-1));
REQUIRE(l.Vec0().x == Catch::Approx(1));
REQUIRE(l.Vec1().y == Catch::Approx(1));
REQUIRE(l.Vec2().z == Catch::Approx(1));
}
TEST_CASE("CrystalLattice_Volume") {
CrystalLattice l(50, 60, 80, 90, 90, 90);
REQUIRE(l.CalcVolume() == 50 * 60 * 80);
CrystalLattice l2(50,60,80, 90, 120, 90);
float sin120 = std::sqrt(3) / 2;
REQUIRE(l2.CalcVolume() == Catch::Approx(50 * 60 * 80 * sin120));
}
TEST_CASE("CrystalLattice_Recip") {
CrystalLattice l(50,60,80, 90, 90, 90);
REQUIRE(l.Astar().Length() == Catch::Approx(1/50.0));
REQUIRE(l.Astar().x == Catch::Approx(1/50.0));
REQUIRE(l.Bstar().Length() == Catch::Approx(1/60.0));
REQUIRE(l.Bstar().y == Catch::Approx(1/60.0));
REQUIRE(l.Cstar().Length() == Catch::Approx(1/80.0));
REQUIRE(l.Cstar().z == Catch::Approx(1/80.0));
}
inline double round_err(double x) {
return std::abs(x - std::round(x));
}
@@ -73,9 +107,17 @@ TEST_CASE("FastFeedbackIndexer","[Indexing]") {
hkl.emplace_back(i,j,k);
std::vector<UnitCell> cells;
cells.emplace_back(make_unit_cell(30,40,50,90,90,90));
cells.emplace_back(make_unit_cell(80,80,90,90,90,120));
cells.emplace_back(make_unit_cell(40,45,80,90,82.5,90));
cells.emplace_back(30,40,50,90,90,90);
cells.emplace_back(80,80,90,90,90,120);
cells.emplace_back(40,45,80,90,82.5,90);
DiffractionExperiment experiment;
experiment.SetUnitCell(cells[0]);
experiment.IndexingAlgorithm(IndexingAlgorithmEnum::FFBIDX);
REQUIRE(experiment.GetIndexingAlgorithm() == IndexingAlgorithmEnum::FFBIDX);
std::unique_ptr<Indexer> indexer = CreateIndexer(experiment);
for (auto &c: cells) {
CrystalLattice l(c);
@@ -86,26 +128,19 @@ TEST_CASE("FastFeedbackIndexer","[Indexing]") {
l.Vec2().x, l.Vec2().y, l.Vec2().z;
auto m1 = m.transpose().inverse();
CrystalLattice recip_l;
recip_l.Vec0().x = m1(0,0);
recip_l.Vec0().y = m1(0,1);
recip_l.Vec0().z = m1(0,2);
recip_l.Vec1().x = m1(1,0);
recip_l.Vec1().y = m1(1,1);
recip_l.Vec1().z = m1(1,2);
recip_l.Vec2().x = m1(2,0);
recip_l.Vec2().y = m1(2,1);
recip_l.Vec2().z = m1(2,2);
CrystalLattice recip_l(Coord(m1(0,0), m1(0,1), m1(0,2)),
Coord(m1(1,0), m1(1,1), m1(1,2)),
Coord(m1(2,0), m1(2,1), m1(2,2)));
std::vector<Coord> recip;
recip.reserve(hkl.size());
for (const auto &i: hkl)
recip.emplace_back(i.x * recip_l.Vec0() + i.y * recip_l.Vec1() + i.z * recip_l.Vec2());
IndexerWrapper wrapper;
experiment.SetUnitCell(c);
wrapper.Setup(c);
auto ret = wrapper.Run(recip, 0.05f, recip.size());
indexer->Setup(experiment);
auto ret = indexer->Run(recip, recip.size());
REQUIRE(!ret.empty());
//auto uc = ret[0].GetUnitCell();