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Indexer: Add more general Run() call with reciprocal coordinates to accommodate more demanding schemes

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This commit is contained in:
leonarski_f
2025-11-29 13:59:52 +01:00
parent b6b6bab064
commit 4225173daa
12 changed files with 61 additions and 52 deletions
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10
tests/IndexingUnitTest.cpp
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@@ -54,8 +54,8 @@ TEST_CASE("FastFeedbackIndexer","[Indexing]") {
experiment.SetUnitCell(c);
indexer->Setup(experiment);
auto ret = indexer->Run(recip, recip.size());
REQUIRE(!ret.empty());
auto ret = indexer->Run(recip);
REQUIRE(!ret.lattice.empty());
//auto uc = ret[0].GetUnitCell();
//REQUIRE(c.a == Catch::Approx(uc.a));
@@ -64,9 +64,9 @@ TEST_CASE("FastFeedbackIndexer","[Indexing]") {
double err[3] = {0.0, 0.0, 0.0};
for (const auto &iter: recip) {
err[0] += round_err(ret[0].Vec0() * iter);
err[1] += round_err(ret[0].Vec1() * iter);
err[2] += round_err(ret[0].Vec2() * iter);
err[0] += round_err(ret.lattice[0].Vec0() * iter);
err[1] += round_err(ret.lattice[0].Vec1() * iter);
err[2] += round_err(ret.lattice[0].Vec2() * iter);
}
REQUIRE (err[0] < 0.001 * recip.size());
REQUIRE (err[1] < 0.001 * recip.size());