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root/group/trunk/OOPSE/libmdtools/Verlet.cpp
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Comparing trunk/OOPSE/libmdtools/Verlet.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 226 | Line 226 | void Verlet::integrate( void ){
226    if( c_is_constrained ){
227      for(i = 0; i < n_loops; i++){
228        
229 –      if (!strcasecmp( entry_plug->ensemble, "NVT"))
230 –        myES->NoseHooverNVT( dt / 2.0 , tStats->getKinetic() );
229        
230        // fill R, V, and F arrays and RATTLE in fortran
231        
# Line 264 | Line 262 | void Verlet::integrate( void ){
262          c_atoms[j]->set_vz(Vz[j]);
263        }
264  
265 +      if (!strcasecmp( entry_plug->ensemble, "NVT"))
266 +        myES->NoseHooverNVT( dt / 2.0 , tStats->getKinetic() );
267 +  
268        // calculate the forces
269        
270        myFF->doForces(calcPot,calcStress);
# Line 335 | Line 336 | void Verlet::integrate( void ){
336    else{
337      for(i = 0; i < n_loops; i++){
338  
338 –      if (!strcasecmp( entry_plug->ensemble, "NVT"))
339 –        myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() );
339      
340        move_a( dt );
341 +
342 +      if (!strcasecmp( entry_plug->ensemble, "NVT"))
343 +        myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() );
344        
345        // calculate the forces
346        

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