toAlign.addRange("2", 20, 21, "B");
toAlign.addRange("2", 22, 22, "C");
List<StructureCommandI> commands = testee.superposeStructures(ref,
- toAlign);
+ toAlign, false);
assertEquals(commands.size(), 2);
- String refSpecCA = "1//A/12-14/CA 1//B/18+22-23/CA";
- String toAlignSpecCA = "2//B/15-17+20-21/CA 2//C/22/CA";
+ String refSpecCA = "(1//A/12-14/CA 1//B/18+22-23/CA";
+ String toAlignSpecCA = "(2//B/15-17+20-21/CA 2//C/22/CA";
String refSpec = "1//A/12-14/ 1//B/18+22-23/";
String toAlignSpec = "2//B/15-17+20-21/ 2//C/22/";
-
+ String altLoc = " and (altloc '' or altloc 'a'))";
// super command: separate arguments for regions to align
assertEquals(commands.get(0),
- new StructureCommand("super", refSpecCA, toAlignSpecCA));
+ new StructureCommand("pair_fit", toAlignSpecCA+altLoc, refSpecCA+altLoc));
// show aligned regions: one argument for combined atom specs
assertEquals(commands.get(1), new StructureCommand("show", "cartoon",
refSpec + " " + toAlignSpec));