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root/group/trunk/OOPSE/libmdtools/Symplectic.cpp
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Comparing trunk/OOPSE/libmdtools/Symplectic.cpp (file contents):
Revision 483 by gezelter, Wed Apr 9 04:06:43 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 422 | Line 423 | void Symplectic::integrate( void ){
423        if( !(time % sample_n) ) dump_out->writeDump( time * dt );
424        if( !((time+1) % status_n) ) {
425          calcPot = 1;
426 <        // bitwise masking in case we need it for NPT
426 <        calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 1;
426 >        calcStress = 1;
427        }
428        if( !(time % status_n) ){
429          e_out->writeStat( time * dt );
430          calcPot = 0;
431 <        // bitwise masking in case we need it for NPT
432 <        calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 0;
431 >        if (!strcasecmp(entry_plug->ensemble, "NPT")) calcStress = 1;
432 >        else calcStress = 0;
433        }
434      }
435    }
# Line 441 | Line 441 | void Symplectic::integrate( void ){
441        rot_kE= 0.0;
442        trans_kE = 0.0;
443  
444 –      if (!strcasecmp( entry_plug->ensemble, "NVT"))
445 –        myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() );
446 –      
444        for( i=0; i<nAtoms; i++ ){
445          
446          // velocity half step
# Line 528 | 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);
# Line 581 | Line 582 | void Symplectic::integrate( void ){
582            dAtom->setJx( ji[0] );
583            dAtom->setJy( ji[1] );
584            dAtom->setJz( ji[2] );
585 <        }
585 >        }
586 >
587        }
588      
589        if (!strcasecmp( entry_plug->ensemble, "NVT"))
# Line 602 | Line 604 | void Symplectic::integrate( void ){
604        if( !(time % sample_n) ) dump_out->writeDump( time * dt );
605        if( !((time+1) % status_n) ) {
606          calcPot = 1;
607 <        // bitwise masking in case we need it for NPT
606 <        calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 1;
607 >        calcStress = 1;
608        }
609        if( !(time % status_n) ){
610          e_out->writeStat( time * dt );
611          calcPot = 0;
612 <        // bitwise masking in case we need it for NPT
613 <        calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 0;
612 >        if (!strcasecmp(entry_plug->ensemble, "NPT")) calcStress = 1;
613 >        else calcStress = 0;
614        }      
615      }
616    }

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