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Make "Verbose:" field optional in QM section of condition file.
If it's not there the default is Verbose: off.
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+6
-4
lines changed

1 file changed

+6
-4
lines changed

source/RMG/jing/rxnSys/ReactionModelGenerator.java

+6-4
Original file line numberDiff line numberDiff line change
@@ -514,7 +514,7 @@ else if (checkConnSetting.equals("confirm")){//consider the run a failure if the
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Logger.critical("condition.txt: Can't find 'CheckConnectivity:' field (should be 'off', 'check', or 'confirm')");
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System.exit(0);
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}
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line = ChemParser.readMeaningfulLine(reader, true); //read in either QM verbose option
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line = ChemParser.readMeaningfulLine(reader, true); //read in either QM 'Verbose:' option or 'InitialStatus' line.
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if (line.startsWith("Verbose:")){
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StringTokenizer st5 = new StringTokenizer(line);
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String nameQmVerbose = st5.nextToken(); //String Verbose
@@ -527,13 +527,15 @@ else if(!checkQmVerbose.equals("off")){
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Logger.critical("condition.txt: QMTP 'Verbose' field should be 'on' or 'off'");
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System.exit(0);
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}
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// Read another line
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line = ChemParser.readMeaningfulLine(reader, true);
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}
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else{
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Logger.critical("condition.txt: Can't find QMTP 'Verbose:' field (should be 'on' or 'off)'");
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System.exit(0);
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Logger.critical("Can't find QMTP 'Verbose:' field. Defaulting to 'off'.");
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QMTP.qmVerbose = false;
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}
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}//otherwise, the flag useQM will remain false by default and the traditional group additivity approach will be used
536-
line = ChemParser.readMeaningfulLine(reader, true);//read in reactants
538+
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}
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// // Read in Solvation effects

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