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Merge: For anomalous signal, treat Friedel pairs separate, but add half-datasets
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This commit is contained in:
leonarski_f
2026-05-17 10:27:19 +02:00
parent 7e656ae1f9
commit 674ac4afa2
5 changed files with 60 additions and 93 deletions
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tests/MergeScaleTest.cpp
+14 -1
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@@ -48,7 +48,6 @@ TEST_CASE("HKLKey_SG96_MergeFriedel") {
CHECK(hkl_key_gen(1,2,3) == hkl_key_gen(2, 1, 3));
}
TEST_CASE("HKLKey_SG96_NoMergeFriedel") {
HKLKeyGenerator hkl_key_gen(false, *gemmi::find_spacegroup_by_number(96));
CHECK(hkl_key_gen(-1, -2, -3) != hkl_key_gen(1,2,3));
@@ -64,3 +63,17 @@ TEST_CASE("HKLKey_SG96_NoMergeFriedel") {
CHECK(hkl_key_gen(1,2,3) != hkl_key_gen(-2,-1,3));
CHECK(hkl_key_gen(1,2,3) != hkl_key_gen(2, 1, 3));
}
TEST_CASE("HKLKey_pack_friedel") {
HKLKeyGenerator hkl_key_gen(false, *gemmi::find_spacegroup_by_number(1));
CHECK(hkl_key_gen(-1, -2, -3).pack() == hkl_key_gen(1,2,3).pack());
CHECK(hkl_key_gen(-1,-2,-3).pack() == hkl_key_gen(-1,-2,-3).pack());
CHECK(hkl_key_gen(-1,-2,-3).pack() != hkl_key_gen(1,-2,-3).pack());
}
TEST_CASE("HKLKey_pack_no_friedel") {
HKLKeyGenerator hkl_key_gen(true, *gemmi::find_spacegroup_by_number(1));
CHECK(hkl_key_gen(-1, -2, -3).pack() == hkl_key_gen(1,2,3).pack());
CHECK(hkl_key_gen(-1,-2,-3).pack() == hkl_key_gen(-1,-2,-3).pack());
CHECK(hkl_key_gen(-1,-2,-3).pack() == hkl_key_gen(1,-2,-3).pack());
}