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Committer:
hansonr
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Date:
2015-07-09 04:37:42 UTC
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Revision ID:
svn-v4:62be27d7-c70d-0410-b753-bb59b6ba1b27:trunk/Jmol:20646
Jmol.___JmolVersion="14.3.15_2015.07.08c"
bug fix: load files "xxx.png|xxxx" "xxx.png|zzzz" not read from state properly
bug fix: polyhedra not saved in state property
bug fix: moving atoms with 4x4 matrix not saved in state
bug fix: moving of an atom having a polyhedron fails to move the polyhedron as well
new feature: smiles2.find("SMILES",smiles1, asMap, allMappings)
-- asMap = TRUE (default false) indicates you want an atom
correlation map indicating positions in smiles2 corresponding to smiles1
-- allMappings = TRUE (default false) indicates you want
all mappings, not just the first found
-- returns a number, -1, 0, n>0 when asMap is false (allMappings ignored)
-- returns int[] when allMappings is false
-- returns int[][] when allMappings is true
-- example:
var s1 = atom1.polyhedron.getProperty("SMILES")
var coords = atom2.polyhedron.getProperty("vertices")
var s2 = atom2.polyhedron.getProperty("SMILES")
var coords2 = atom2.polyhedron.getProperty("vertices")
var map12 = s2.find("SMILES", s1, true, false)
var coords2Mapped = []
for (var i in map12) coords2Mapped.push(coords2[i + 1])
coords2 = coords2Mapped
var mat = compare(coords1, coords2)
select {1.1}
rotateselected @mat