From: <ha...@us...> - 2007-02-04 19:14:19
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Revision: 6706 http://svn.sourceforge.net/jmol/?rev=6706&view=rev Author: hansonr Date: 2007-02-04 11:14:18 -0800 (Sun, 04 Feb 2007) Log Message: ----------- 11.1 gamess reader fix for GAMESS version 31 OCT 1996 frequency list Modified Paths: -------------- trunk/Jmol/src/org/jmol/adapter/smarter/GamessReader.java Modified: trunk/Jmol/src/org/jmol/adapter/smarter/GamessReader.java =================================================================== --- trunk/Jmol/src/org/jmol/adapter/smarter/GamessReader.java 2007-02-04 19:13:55 UTC (rev 6705) +++ trunk/Jmol/src/org/jmol/adapter/smarter/GamessReader.java 2007-02-04 19:14:18 UTC (rev 6706) @@ -332,7 +332,16 @@ if (lineFreqCount == 5) break; } - String[] intensities = getTokens(discardLinesUntilContains("INTENSITY:")); + String[] red_masses = null; + String[] intensities = null; + readLine(); + if (line.indexOf("MASS") >= 0) { + red_masses = getTokens(line); + readLine(); + } + if (line.indexOf("INTENS") >= 0) { + intensities = getTokens(line); + } for (int i = 0; i < lineFreqCount; i++) { ++totalFrequencyCount; if (totalFrequencyCount > 1) @@ -340,9 +349,12 @@ atomSetCollection.setAtomSetName(frequencies[i] + " cm-1"); atomSetCollection.setAtomSetProperty("Frequency", frequencies[i] + " cm-1"); - atomSetCollection.setAtomSetProperty("IR Intensity", - intensities[intensities.length - frequencies.length + i] - + " D^2/AMU-Angstrom^2"); + if (red_masses != null) + atomSetCollection.setAtomSetProperty("Reduced Mass", red_masses[i + 2] + + " AMU"); + if (intensities != null) + atomSetCollection.setAtomSetProperty("IR Intensity", intensities[i + 2] + + " D^2/AMU-Angstrom^2"); } Atom[] atoms = atomSetCollection.atoms; This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |