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

Comparing trunk/OOPSE/libmdtools/Symplectic.cpp (file contents):
Revision 483 by gezelter, Wed Apr 9 04:06:43 2003 UTC vs.
Revision 486 by mmeineke, Thu Apr 10 16:22:00 2003 UTC

#	Line 422 \| Line 422 \| void Symplectic::integrate( void ){
422		if( !(time % sample_n) ) dump_out->writeDump( time * dt );
423		if( !((time+1) % status_n) ) {
424		calcPot = 1;
425	<	// bitwise masking in case we need it for NPT
426	<	calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 1;
425	>	calcStress = 1;
426		}
427		if( !(time % status_n) ){
428		e_out->writeStat( time * dt );
429		calcPot = 0;
430	<	// bitwise masking in case we need it for NPT
431	<	calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 0;
430	>	if (!strcasecmp(entry_plug->ensemble, "NPT")) calcStress = 1;
431	>	else calcStress = 0;
432		}
433		}
434		}
#	Line 581 \| Line 580 \| void Symplectic::integrate( void ){
580		dAtom->setJx( ji[0] );
581		dAtom->setJy( ji[1] );
582		dAtom->setJz( ji[2] );
583	<	}
583	>	}
584	>
585		}
586
587		if (!strcasecmp( entry_plug->ensemble, "NVT"))
#	Line 602 \| Line 602 \| void Symplectic::integrate( void ){
602		if( !(time % sample_n) ) dump_out->writeDump( time * dt );
603		if( !((time+1) % status_n) ) {
604		calcPot = 1;
605	<	// bitwise masking in case we need it for NPT
606	<	calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 1;
605	>	calcStress = 1;
606		}
607		if( !(time % status_n) ){
608		e_out->writeStat( time * dt );
609		calcPot = 0;
610	<	// bitwise masking in case we need it for NPT
611	<	calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 0;
610	>	if (!strcasecmp(entry_plug->ensemble, "NPT")) calcStress = 1;
611	>	else calcStress = 0;
612		}
613		}
614		}

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