[ViewVC] Diff of: OpenMD/trunk/src/applications/utilities/waterBoxer

Comparing trunk/src/applications/utilities/waterBoxer (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1962 by gezelter, Wed Jan 15 22:26:18 2014 UTC

#	Line 428 \| Line 428 \| sub printWaterMD {
428		printSSD_E();
429		printSSD_RF();
430		printSSD();
431	+	printSSDQ();
432	+	printSSDQO();
433		printSSD1();
434		printTRED();
435		printTIP3P();
#	Line 494 \| Line 496 \| sub printSSD {
496
497		atom[0]{
498		type = \"SSD\";
499	+	position( 0.0, 0.0, 0.0 );
500	+	orientation( 0.0, 0.0, 0.0 );
501	+	}
502	+	}"
503	+	}
504	+
505	+	sub printSSDQ {
506	+	print $waterFileHandle "\n\nmolecule{
507	+	name = \"SSDQ\";
508	+
509	+	atom[0]{
510	+	type = \"SSDQ\";
511	+	position( 0.0, 0.0, 0.0 );
512	+	orientation( 0.0, 0.0, 0.0 );
513	+	}
514	+	}"
515	+	}
516	+
517	+	sub printSSDQO {
518	+	print $waterFileHandle "\n\nmolecule{
519	+	name = \"SSDQO\";
520	+
521	+	atom[0]{
522	+	type = \"SSDQO\";
523		position( 0.0, 0.0, 0.0 );
524		orientation( 0.0, 0.0, 0.0 );
525		}
#	Line 775 \| Line 801 \| sub validateWater {
801		elsif ($waterName eq 'SPC') { $waterCase = 12; }
802		elsif ($waterName eq 'DPD') { $waterCase = 13; }
803		elsif ($waterName eq 'CG2') { $waterCase = 14; }
804	+	elsif ($waterName eq 'SSDQ') { $waterCase = 15; }
805	+	elsif ($waterName eq 'SSDQO') { $waterCase = 16; }
806		else { $invalidWater = 1; }
807		}
808
#	Line 794 \| Line 822 \| sub printWaterModel {
822		elsif ($waterCase == 12) { printSPC(); }
823		elsif ($waterCase == 13) { printDPD(); }
824		elsif ($waterCase == 14) { printCG2(); }
825	+	elsif ($waterCase == 15) { printSSDQ(); }
826	+	elsif ($waterCase == 16) { printSSDQO(); }
827		}

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