From: <ha...@us...> - 2010-03-25 23:35:47
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Revision: 12704 http://jmol.svn.sourceforge.net/jmol/?rev=12704&view=rev Author: hansonr Date: 2010-03-25 23:35:41 +0000 (Thu, 25 Mar 2010) Log Message: ----------- Modified Paths: -------------- trunk/Jmol/src/org/jmol/adapter/readers/quantum/GenNBOReader.java Modified: trunk/Jmol/src/org/jmol/adapter/readers/quantum/GenNBOReader.java =================================================================== --- trunk/Jmol/src/org/jmol/adapter/readers/quantum/GenNBOReader.java 2010-03-25 19:57:38 UTC (rev 12703) +++ trunk/Jmol/src/org/jmol/adapter/readers/quantum/GenNBOReader.java 2010-03-25 23:35:41 UTC (rev 12704) @@ -70,7 +70,7 @@ * MO molname.41 AO density matrix molname.46 Basis label file */ protected void initializeReader() throws Exception { - String line1 = readLine(); + String line1 = readLine().trim(); readLine(); isOutputFile = (line.indexOf("***") >= 0); boolean isOK; @@ -80,9 +80,11 @@ // keep going -- we need to read the file using MOReader. } else if (line.contains("s in the AO basis:")) { moType = line.substring(1, line.indexOf("s")); + atomSetCollection.setCollectionName(line1 + ": " + moType + "s"); isOK = readFile31(); } else { moType = "AO"; + atomSetCollection.setCollectionName(line1 + ": " + moType + "s"); isOK = readData31(line1, line); } if (!isOK) @@ -154,7 +156,6 @@ line1 = readLine(); if (line2 == null) line2 = readLine(); - atomSetCollection.setAtomSetName(line1.trim() + moType); // read atomCount, shellCount, and gaussianCount readLine(); // ---------- @@ -166,6 +167,7 @@ // read atom types and positions readLine(); // ---------- atomSetCollection.newAtomSet(); + atomSetCollection.setAtomSetName(moType + "s: " + line1.trim()); for (int i = 0; i < atomCount; i++) { tokens = getTokens(readLine()); int z = parseInt(tokens[0]); This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |