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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 645 by tim, Tue Jul 22 19:54:52 2003 UTC vs.
Revision 656 by mmeineke, Tue Jul 29 16:32:37 2003 UTC

#	Line 24 \| Line 24
24
25		#define FF_DUFF 0
26		#define FF_LJ 1
27	+	#define FF_EAM 2
28
28	–
29		SimSetup::SimSetup(){
30	+
31	+	isInfoArray = 0;
32	+	nInfo = 1;
33	+
34		stamps = new MakeStamps();
35		globals = new Globals();
36
37	+
38		#ifdef IS_MPI
39		strcpy( checkPointMsg, "SimSetup creation successful" );
40		MPIcheckPoint();
#	Line 41 \| Line 46 \| *void SimSetup::parseFile( char fileName ){**
46		delete globals;
47		}
48
49	+	void SimSetup::setSimInfo( SimInfo* the_info, int theNinfo ) {
50	+	info = the_info;
51	+	nInfo = theNinfo;
52	+	isInfoArray = 1;
53	+	}
54	+
55	+
56		void SimSetup::parseFile( char* fileName ){
57
58		#ifdef IS_MPI
#	Line 586 \| Line 598 \| void SimSetup::gatherInfo( void ){
598
599		if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
600		else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
601	+	else if( !strcasecmp( force_field, "EAM" )) ffCase = FF_EAM;
602		else{
603		sprintf( painCave.errMsg,
604		"SimSetup Error. Unrecognized force field -> %s\n",
#	Line 1032 \| Line 1045 \| void SimSetup::createFF( void ){
1045		the_ff = new LJFF();
1046		break;
1047
1048	+	case FF_EAM:
1049	+	the_ff = new EAM_FF();
1050	+	break;
1051	+
1052		default:
1053		sprintf( painCave.errMsg,
1054		"SimSetup Error. Unrecognized force field in case statement.\n");

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