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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 1234 by tim, Fri Jun 4 03:15:31 2004 UTC vs.
Revision 1452 by tim, Mon Aug 23 15:11:36 2004 UTC

# Line 916 | Line 916 | void SimSetup::gatherInfo(void){
916           painCave.isFatal = 1;
917           simError();
918    }
919 <
920 <    // get the ensemble
919 >  if (globals->haveForceFieldVariant()) {
920 >    strcpy(forcefield_variant, globals->getForceFieldVariant());
921 >    has_forcefield_variant = 1;
922 >  }
923 >  
924 >  // get the ensemble
925  
926    strcpy(ensemble, globals->getEnsemble());
927  
# Line 1514 | Line 1518 | void SimSetup::createFF(void){
1518   void SimSetup::createFF(void){
1519    switch (ffCase){
1520      case FF_DUFF:
1521 <      the_ff = new DUFF();
1521 >        the_ff = new DUFF();
1522        break;
1523  
1524      case FF_LJ:
# Line 1522 | Line 1526 | void SimSetup::createFF(void){
1526        break;
1527  
1528      case FF_EAM:
1529 <      the_ff = new EAM_FF();
1529 >      if (has_forcefield_variant)
1530 >        the_ff = new EAM_FF(forcefield_variant);
1531 >      else
1532 >        the_ff = new EAM_FF();
1533        break;
1534  
1535      case FF_H2O:
# Line 1536 | Line 1543 | void SimSetup::createFF(void){
1543        simError();
1544    }
1545  
1546 +
1547   #ifdef IS_MPI
1548    strcpy(checkPointMsg, "ForceField creation successful");
1549    MPIcheckPoint();
# Line 1812 | Line 1820 | void SimSetup::makeIntegrator(void){
1820   void SimSetup::makeIntegrator(void){
1821    int k;
1822  
1823 <  NVE<RealIntegrator>* myNVE = NULL;
1824 <  NVT<RealIntegrator>* myNVT = NULL;
1825 <  NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1826 <  NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
1827 <  NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
1823 >  NVE<Integrator<BaseIntegrator> >* myNVE = NULL;
1824 >  NVT<Integrator<BaseIntegrator> >* myNVT = NULL;
1825 >  NPTi<NPT<Integrator<BaseIntegrator> > >* myNPTi = NULL;
1826 >  NPTf<NPT<Integrator<BaseIntegrator> > >* myNPTf = NULL;
1827 >  NPTxyz<NPT<Integrator<BaseIntegrator> > >* myNPTxyz = NULL;
1828    
1829    for (k = 0; k < nInfo; k++){
1830      switch (ensembleCase){
# Line 1826 | Line 1834 | void SimSetup::makeIntegrator(void){
1834            myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1835          }
1836          else{
1837 <          myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
1837 >          if (globals->haveQuaternion()){
1838 >            if (globals->getUseQuaternion())
1839 >              info->the_integrator = new NVE<SQSIntegrator<RealIntegrator> >(&(info[k]), the_ff);
1840 >          }
1841 >          else
1842 >            info->the_integrator = new NVE<RealIntegrator>(&(info[k]), the_ff);
1843 >          break;
1844 >
1845 >          //myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
1846          }
1847          
1848          info->the_integrator = myNVE;

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