[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/SimSetup.cpp

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 984 by gezelter, Mon Jan 26 21:52:56 2004 UTC vs.
Revision 999 by chrisfen, Fri Jan 30 15:01:09 2004 UTC

#	Line 24 \| Line 24
24		#define NPTxyz_ENS 4
25
26
27	<	#define FF_DUFF 0
28	<	#define FF_LJ 1
29	<	#define FF_EAM 2
27	>	#define FF_DUFF 0
28	>	#define FF_LJ 1
29	>	#define FF_EAM 2
30	>	#define FF_H2O 3
31
32		using namespace std;
33
#	Line 634 \| Line 635 \| void SimSetup::gatherInfo(void){
635		}
636		else if (!strcasecmp(force_field, "EAM")){
637		ffCase = FF_EAM;
638	+	}
639	+	else if (!strcasecmp(force_field, "WATER")){
640	+	ffCase = FF_H2O;
641		}
642		else{
643		sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
#	Line 839 \| Line 843 \| void SimSetup::gatherInfo(void){
843		}
844
845		#ifdef IS_MPI
846	<	strcpy(checkPointMsg, "Succesfully gathered all information from Bass\n");
846	>	strcpy(checkPointMsg, "Successfully gathered all information from Bass\n");
847		MPIcheckPoint();
848		#endif // is_mpi
849		}
#	Line 1136 \| Line 1140 \| void SimSetup::createFF(void){
1140		the_ff = new EAM_FF();
1141		break;
1142
1143	+	case FF_H2O:
1144	+	the_ff = new WATER();
1145	+	break;
1146	+
1147		default:
1148		sprintf(painCave.errMsg,
1149		"SimSetup Error. Unrecognized force field in case statement.\n");

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