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1 file changed +6
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lines changed Original file line number Diff line number Diff 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
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- line = ChemParser . readMeaningfulLine ( reader , true ); //read in reactants
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+
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}
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// // Read in Solvation effects
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