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Test fixes after 4hhb remediation
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josemduarte committed Apr 3, 2023
1 parent f64b73c commit a83058a
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Showing 2 changed files with 2 additions and 20 deletions.
Expand Up @@ -52,8 +52,8 @@ public void test4hhb() throws Exception {

Structure s = StructureIO.getStructure("4hhb");

// 4hhb is one of the few entries that aren't in the standard coordinate frame convention
assertTrue(s.getCrystallographicInfo().isNonStandardCoordFrameConvention());
// 4hhb was one of the few entries in a non-standard coordinate frame convention: but after a remediation in early 2023 it was finally fixed
assertFalse(s.getCrystallographicInfo().isNonStandardCoordFrameConvention());

// 4hhn has a standard SG
assertFalse(s.getCrystallographicInfo().isNonStandardSg());
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Expand Up @@ -173,22 +173,4 @@ public void test2H2Z() throws IOException, StructureException {

}

@Test
public void test4HHB() throws IOException, StructureException {

// 4hhb is a very old entry with a non-standard coordinate frame convention, we should calculate only AU contacts

AtomCache cache = new AtomCache();

StructureIO.setAtomCache(cache);

cache.setFiletype(StructureFiletype.CIF);
Structure s1 = StructureIO.getStructure("4HHB");
CrystalBuilder cb = new CrystalBuilder(s1);
StructureInterfaceList interfaces = cb.getUniqueInterfaces(5.5);
// 5 interfaces in the AU: the 4 of the tetramer + 1 cross-interface
assertEquals(5, interfaces.size());

}

}

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