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Make "Verbose:" field optional in QM section of condition file.
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If it's not there the default is Verbose: off.
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rwest committed Nov 26, 2012
1 parent 714f768 commit 0861bc7
Showing 1 changed file with 6 additions and 4 deletions.
10 changes: 6 additions & 4 deletions source/RMG/jing/rxnSys/ReactionModelGenerator.java
Original file line number Diff line number Diff line change
Expand Up @@ -514,7 +514,7 @@ else if (checkConnSetting.equals("confirm")){//consider the run a failure if the
Logger.critical("condition.txt: Can't find 'CheckConnectivity:' field (should be 'off', 'check', or 'confirm')");
System.exit(0);
}
line = ChemParser.readMeaningfulLine(reader, true); //read in either QM verbose option
line = ChemParser.readMeaningfulLine(reader, true); //read in either QM 'Verbose:' option or 'InitialStatus' line.
if (line.startsWith("Verbose:")){
StringTokenizer st5 = new StringTokenizer(line);
String nameQmVerbose = st5.nextToken(); //String Verbose
Expand All @@ -527,13 +527,15 @@ else if(!checkQmVerbose.equals("off")){
Logger.critical("condition.txt: QMTP 'Verbose' field should be 'on' or 'off'");
System.exit(0);
}
// Read another line
line = ChemParser.readMeaningfulLine(reader, true);
}
else{
Logger.critical("condition.txt: Can't find QMTP 'Verbose:' field (should be 'on' or 'off)'");
System.exit(0);
Logger.critical("Can't find QMTP 'Verbose:' field. Defaulting to 'off'.");
QMTP.qmVerbose = false;
}
}//otherwise, the flag useQM will remain false by default and the traditional group additivity approach will be used
line = ChemParser.readMeaningfulLine(reader, true);//read in reactants

}

// // Read in Solvation effects
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