From: <ha...@us...> - 2012-05-09 16:40:44
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Revision: 17111 http://jmol.svn.sourceforge.net/jmol/?rev=17111&view=rev Author: hansonr Date: 2012-05-09 16:40:38 +0000 (Wed, 09 May 2012) Log Message: ----------- version=12.3.25_dev # code: refactoring of minimize for generalization # bug fix: calculate partial charge fails after model kit changes # (because Bond[] bonds field not cleaned # bug fix: dipole command fails after model kit changes Modified Paths: -------------- trunk/Jmol/src/org/jmol/viewer/Jmol.properties trunk/Jmol/src/org/jmol/viewer/Viewer.java Modified: trunk/Jmol/src/org/jmol/viewer/Jmol.properties =================================================================== --- trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2012-05-09 16:39:45 UTC (rev 17110) +++ trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2012-05-09 16:40:38 UTC (rev 17111) @@ -5,6 +5,12 @@ version=12.3.25_dev +# code: refactoring of minimize for generalization + +# bug fix: calculate partial charge fails after model kit changes +# (because Bond[] bonds field not cleaned +# bug fix: dipole command fails after model kit changes + # ============================================================================= #version=12.3.24 Modified: trunk/Jmol/src/org/jmol/viewer/Viewer.java =================================================================== --- trunk/Jmol/src/org/jmol/viewer/Viewer.java 2012-05-09 16:39:45 UTC (rev 17110) +++ trunk/Jmol/src/org/jmol/viewer/Viewer.java 2012-05-09 16:40:38 UTC (rev 17111) @@ -10373,7 +10373,7 @@ } public void calculatePartialCharges(BitSet bs) { - getMinimizer(true).calculatePartialCharges(modelSet.getBonds(), modelSet.atoms, + getMinimizer(true).calculatePartialCharges(modelSet.getBonds(), modelSet.getBondCount(), modelSet.atoms, bs == null ? getSelectionSet(false) : bs, getSmilesMatcher()); } This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |