Revision: 18329
http://sourceforge.net/p/jmol/code/18329
Author: hansonr
Date: 2013-06-14 12:43:25 +0000 (Fri, 14 Jun 2013)
Log Message:
-----------
___version=13.0.17_dev_2013.06.14
bug fix: COMPARE could rotate to less-good fit with SMARTS search
Modified Paths:
--------------
branches/v13_0/Jmol/src/org/jmol/script/ScriptEvaluator.java
branches/v13_0/Jmol/src/org/jmol/viewer/Jmol.properties
Modified: branches/v13_0/Jmol/src/org/jmol/script/ScriptEvaluator.java
===================================================================
--- branches/v13_0/Jmol/src/org/jmol/script/ScriptEvaluator.java
2013-06-14 00:18:30 UTC (rev 18328)
+++ branches/v13_0/Jmol/src/org/jmol/script/ScriptEvaluator.java
2013-06-14 12:43:25 UTC (rev 18329)
@@ -7039,7 +7039,7 @@
float getSmilesCorrelation(BitSet bsA, BitSet bsB, String smiles,
List<Point3f> ptsA, List<Point3f> ptsB,
- Matrix4f m, List<BitSet> vReturn,
+ Matrix4f m4, List<BitSet> vReturn,
boolean isSmarts, boolean asMap)
throws ScriptException {
float tolerance = 0.1f; // TODO
@@ -7048,8 +7048,7 @@
ptsA = new ArrayList<Point3f>();
ptsB = new ArrayList<Point3f>();
}
- if (m == null)
- m = new Matrix4f();
+ Matrix4f m = new Matrix4f();
Atom[] atoms = viewer.getModelSet().atoms;
int atomCount = viewer.getAtomCount();
@@ -7091,6 +7090,7 @@
}
if (stddev < lowestStdDev) {
mapB = maps[i];
+ m4.set(m);
lowestStdDev = stddev;
}
}
Modified: branches/v13_0/Jmol/src/org/jmol/viewer/Jmol.properties
===================================================================
--- branches/v13_0/Jmol/src/org/jmol/viewer/Jmol.properties 2013-06-14
00:18:30 UTC (rev 18328)
+++ branches/v13_0/Jmol/src/org/jmol/viewer/Jmol.properties 2013-06-14
12:43:25 UTC (rev 18329)
@@ -9,8 +9,9 @@
# Don't use ___ in your text, as that is the key for stripping out
# the information saved in the JAR version of this file.
-___version=13.0.17_dev_2013.06.13
+___version=13.0.17_dev_2013.06.14
+bug fix: COMPARE could rotate to less-good fit with SMARTS search
bug fix: draw ARROW ATOM/BOND broken
bug fix: draw ARROW with offset disallows set picking draw adjustments
bug fix: concurrrent loading of two cif files by two different applets fails
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