From: <ha...@us...> - 2010-06-17 21:08:50
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Revision: 13413 http://jmol.svn.sourceforge.net/jmol/?rev=13413&view=rev Author: hansonr Date: 2010-06-17 21:08:44 +0000 (Thu, 17 Jun 2010) Log Message: ----------- version=12.0.RC20_dev for Rene # bug fix: G orbital skipping Modified Paths: -------------- trunk/Jmol/src/org/jmol/adapter/readers/quantum/JaguarReader.java Modified: trunk/Jmol/src/org/jmol/adapter/readers/quantum/JaguarReader.java =================================================================== --- trunk/Jmol/src/org/jmol/adapter/readers/quantum/JaguarReader.java 2010-06-17 20:56:34 UTC (rev 13412) +++ trunk/Jmol/src/org/jmol/adapter/readers/quantum/JaguarReader.java 2010-06-17 21:08:44 UTC (rev 13413) @@ -318,8 +318,14 @@ lumoEnergy = Float.MAX_VALUE; } nMo++; - for (int i = 0; i < moCount; i++) + for (int i = 0; i < moCount; i++) { + String type = dataBlock[i][2]; + //TODO: sort these? + char ch = type.charAt(0); + if (!isQuantumBasisSupported(ch)) + continue; coefs[i] = parseFloat((String) dataBlock[i][iOrb + 3]); + } mo.put("coefficients", coefs); orbitals.addElement(mo); } This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |