Revision: 21565
http://sourceforge.net/p/jmol/code/21565
Author: hansonr
Date: 2017-04-28 00:02:43 +0000 (Fri, 28 Apr 2017)
Log Message:
-----------
Jmol.___JmolVersion="14.15.1" // 4/28/17
new feature: x.split(true)
-- does a white-space token split of the string value of x
new feature: MOL/SDF reader reads M ISO lines for isotopes
new feature: CIP chirality adds P, S, As, Se, Sb, Te, Bi, Po trigonal pyramidal
and tetrahedral
new feature: CIP chirality adds imine and diazine E/Z chirality
bug fix: CIP chirality broken for carbonyl groups
bug fix: CIP chirality E/Z should not be indicated for rings of size < 8
bug fix: values not saved in state for cartoonBlockHeight, cartoonBlocks, and
cartoonSteps
bug fix: write MO broken
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/shapesurface/MolecularOrbital.java
trunk/Jmol/src/org/jmol/viewer/Jmol.properties
Modified: trunk/Jmol/src/org/jmol/shapesurface/MolecularOrbital.java
===================================================================
--- trunk/Jmol/src/org/jmol/shapesurface/MolecularOrbital.java 2017-04-27
20:58:32 UTC (rev 21564)
+++ trunk/Jmol/src/org/jmol/shapesurface/MolecularOrbital.java 2017-04-28
00:02:43 UTC (rev 21565)
@@ -108,7 +108,10 @@
moSquareLinear = (moLinearCombination == null ? null : (Boolean)
thisModel.get("moSquareLinear"));
return;
}
-
+
+ if (htModels != null && strID != null)
+ thisModel = htModels.get(strID);
+
if ("slab" == propertyName) {
if (value instanceof Integer) {
thisModel.put("slabValue", value);
@@ -268,6 +271,7 @@
if ("moData" == propertyName) {
Map<String, Object> moData = (Map<String, Object>) value;
nboType = (String) moData.get("nboType");
+ thisModel = htModels.get(strID);
if (nboType == null)
thisModel.remove("nboType");
else
@@ -350,7 +354,7 @@
int nOrb = (mos == null ? 0 : mos.size());
int thisMO = index;
int currentMO = moNumber;
- boolean isShowCurrent = (thisMO == Integer.MIN_VALUE);
+ boolean isShowCurrent = (thisMO == Integer.MIN_VALUE || thisMO ==
Integer.MAX_VALUE);
if (isShowCurrent)
thisMO = currentMO;
if (nOrb == 0 || isShowCurrent && currentMO == 0)
Modified: trunk/Jmol/src/org/jmol/viewer/Jmol.properties
===================================================================
--- trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2017-04-27 20:58:32 UTC
(rev 21564)
+++ trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2017-04-28 00:02:43 UTC
(rev 21565)
@@ -62,6 +62,7 @@
bug fix: CIP chirality E/Z should not be indicated for rings of size < 8
bug fix: values not saved in state for cartoonBlockHeight, cartoonBlocks, and
cartoonSteps
+bug fix: write MO broken
code: CIPChirality.java 779 lines Rules 1-5 validated on 145 compounds
- see https://sourceforge.net/p/jmol/code/HEAD/tree/trunk/Jmol-datafiles/cip/
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