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

Comparing trunk/OOPSE/libmdtools/Verlet.cpp (file contents):
Revision 475 by gezelter, Tue Apr 8 12:44:18 2003 UTC vs.
Revision 477 by gezelter, Tue Apr 8 14:34:30 2003 UTC

#	Line 226 \| Line 226 \| void Verlet::integrate( void ){
226		for(i = 0; i < n_loops; i++){
227
228		if (!strcasecmp( entry_plug->ensemble, "NVT"))
229	<	myES->NoseHooverNVT( dt , tStats->getKinetic() );
230	<
229	>	myES->NoseHooverNVT( dt / 2.0 , tStats->getKinetic() );
230	>
231		// fill R, V, and F arrays and RATTLE in fortran
232	<
232	>
233		for( j=0; j<c_natoms; j++ ){
234	<
234	>
235		Rx[j] = c_atoms[j]->getX();
236		Ry[j] = c_atoms[j]->getY();
237		Rz[j] = c_atoms[j]->getZ();
#	Line 303 \| Line 303 \| void Verlet::integrate( void ){
303		}
304
305		if (!strcasecmp( entry_plug->ensemble, "NVT"))
306	<	myES->NoseHooverNVT( dt , tStats->getKinetic() );
307	<
306	>	myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() );
307	>
308		if (!strcasecmp( entry_plug->ensemble, "NPT") )
309		myES->NoseHooverAndersonNPT( dt,
310		tStats->getKinetic(),
#	Line 333 \| Line 333 \| void Verlet::integrate( void ){
333		for(i = 0; i < n_loops; i++){
334
335		if (!strcasecmp( entry_plug->ensemble, "NVT"))
336	<	myES->NoseHooverNVT( dt , tStats->getKinetic() );
336	>	myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() );
337
338		move_a( dt );
339
#	Line 346 \| Line 346 \| void Verlet::integrate( void ){
346		move_b( dt );
347
348		if (!strcasecmp( entry_plug->ensemble, "NVT"))
349	<	myES->NoseHooverNVT( dt , tStats->getKinetic() );
349	>	myES->NoseHooverNVT( dt / 2.0 , tStats->getKinetic() );
350
351		if (!strcasecmp( entry_plug->ensemble, "NPT") )
352		myES->NoseHooverAndersonNPT( dt,

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