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

Comparing trunk/OOPSE/libmdtools/Symplectic.cpp (file contents):
Revision 486 by mmeineke, Thu Apr 10 16:22:00 2003 UTC vs.
Revision 497 by chuckv, Mon Apr 14 21:16:37 2003 UTC

#	Line 236 \| Line 236 \| void Symplectic::integrate( void ){
236
237		for( tl=0; tl < n_loops; tl++ ){
238
239	–	if (!strcasecmp( entry_plug->ensemble, "NVT"))
240	–	myES->NoseHooverNVT( dt / 2.0 , tStats->getKinetic() );
239
240		for( j=0; j<nAtoms; j++ ){
241
#	Line 336 \| Line 334 \| void Symplectic::integrate( void ){
334		}
335		}
336
337	+	if (!strcasecmp( entry_plug->ensemble, "NVT"))
338	+	myES->NoseHooverNVT( dt / 2.0 , tStats->getKinetic() );
339	+
340		// calculate the forces
341
342		myFF->doForces(calcPot, calcStress);
#	Line 440 \| Line 441 \| void Symplectic::integrate( void ){
441		rot_kE= 0.0;
442		trans_kE = 0.0;
443
443	–	if (!strcasecmp( entry_plug->ensemble, "NVT"))
444	–	myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() );
445	–
444		for( i=0; i<nAtoms; i++ ){
445
446		// velocity half step
#	Line 527 \| Line 525 \| void Symplectic::integrate( void ){
525		dAtom->setJz( ji[2] );
526		}
527		}
528	+
529	+	if (!strcasecmp( entry_plug->ensemble, "NVT"))
530	+	myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() );
531
532	+
533		// calculate the forces
534
535		myFF->doForces(calcPot,calcStress);

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