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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 572 by mmeineke, Wed Jul 2 21:26:55 2003 UTC vs.
Revision 582 by mmeineke, Wed Jul 9 15:33:46 2003 UTC

#	Line 14 \| Line 14
14
15		// some defines for ensemble and Forcefield cases
16
17	<	#define NVE_ENS 0
18	<	#define NVT_ENS 1
19	<	#define NPT_ENS 2
17	>	#define NVE_ENS 0
18	>	#define NVT_ENS 1
19	>	#define NPTi_ENS 2
20	>	#define NPTf_ENS 3
21
22	+
23		#define FF_DUFF 0
24		#define FF_LJ 1
25
#	Line 112 \| Line 114 \| void SimSetup::createSim( void ){
114
115		if( !strcasecmp( ensemble, "NVE" )) ensembleCase = NVE_ENS;
116		else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
117	<	else if( !strcasecmp( ensemble, "NPT" )) ensembleCase = NPT_ENS;
117	>	else if( !strcasecmp( ensemble, "NPTi" ) \|\| !strcasecmp( ensemble, "NPT") )
118	>	ensembleCase = NPTi_ENS;
119	>	else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS;
120		else{
121		sprintf( painCave.errMsg,
122		"SimSetup Warning. Unrecognized Ensemble -> %s, "

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