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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 1260 by tim, Fri Jun 4 03:15:31 2004 UTC vs.
Revision 1261 by gezelter, Fri Jun 11 14:14:10 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();

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