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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 626 by mmeineke, Wed Jul 16 21:30:56 2003 UTC vs.
Revision 653 by chuckv, Fri Jul 25 20:00:17 2003 UTC

# Line 24 | Line 24
24  
25   #define FF_DUFF 0
26   #define FF_LJ   1
27 + #define FF_EAM  2
28  
28 –
29   SimSetup::SimSetup(){
30    stamps = new MakeStamps();
31    globals = new Globals();
# Line 586 | Line 586 | void SimSetup::gatherInfo( void ){
586  
587    if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
588    else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
589 +  else if( !strcasecmp( force_field, "EAM" )) ffCase = FF_EAM;
590    else{
591      sprintf( painCave.errMsg,
592               "SimSetup Error. Unrecognized force field -> %s\n",
# Line 862 | Line 863 | void SimSetup::initSystemCoords( void ){
863   #ifdef IS_MPI
864       }else fileInit = new InitializeFromFile( NULL );
865   #endif
866 <   fileInit->read_xyz( info ); // default velocities on
866 >   fileInit->readInit( info ); // default velocities on
867  
868     delete fileInit;
869   }
# Line 1032 | Line 1033 | void SimSetup::createFF( void ){
1033      the_ff = new LJFF();
1034      break;
1035  
1036 +  case FF_EAM:
1037 +    the_ff = new EAM_FF();
1038 +    break;
1039 +
1040    default:
1041      sprintf( painCave.errMsg,
1042               "SimSetup Error. Unrecognized force field in case statement.\n");
# Line 1281 | Line 1286 | void SimSetup::makeIntegrator( void ){
1286  
1287   void SimSetup::makeIntegrator( void ){
1288  
1289 <  NVT*  myNVT = NULL;
1290 <  NPTi* myNPTi = NULL;
1291 <  NPTf* myNPTf = NULL;
1292 <  NPTim* myNPTim = NULL;
1293 <  NPTfm* myNPTfm = NULL;
1289 >  NVT<RealIntegrator>*  myNVT = NULL;
1290 >  NPTi<RealIntegrator>* myNPTi = NULL;
1291 >  NPTf<RealIntegrator>* myNPTf = NULL;
1292 >  NPTim<RealIntegrator>* myNPTim = NULL;
1293 >  NPTfm<RealIntegrator>* myNPTfm = NULL;
1294  
1295    switch( ensembleCase ){
1296  
1297    case NVE_ENS:
1298 <    new NVE( info, the_ff );
1298 >    new NVE<RealIntegrator>( info, the_ff );
1299      break;
1300  
1301    case NVT_ENS:
1302 <    myNVT = new NVT( info, the_ff );
1302 >    myNVT = new NVT<RealIntegrator>( info, the_ff );
1303      myNVT->setTargetTemp(globals->getTargetTemp());
1304  
1305      if (globals->haveTauThermostat())
# Line 1310 | Line 1315 | void SimSetup::makeIntegrator( void ){
1315      break;
1316  
1317    case NPTi_ENS:
1318 <    myNPTi = new NPTi( info, the_ff );
1318 >    myNPTi = new NPTi<RealIntegrator>( info, the_ff );
1319      myNPTi->setTargetTemp( globals->getTargetTemp() );
1320  
1321      if (globals->haveTargetPressure())
# Line 1345 | Line 1350 | void SimSetup::makeIntegrator( void ){
1350      break;
1351  
1352    case NPTf_ENS:
1353 <    myNPTf = new NPTf( info, the_ff );
1353 >    myNPTf = new NPTf<RealIntegrator>( info, the_ff );
1354      myNPTf->setTargetTemp( globals->getTargetTemp());
1355  
1356      if (globals->haveTargetPressure())
# Line 1380 | Line 1385 | void SimSetup::makeIntegrator( void ){
1385      break;
1386      
1387    case NPTim_ENS:
1388 <    myNPTim = new NPTim( info, the_ff );
1388 >    myNPTim = new NPTim<RealIntegrator>( info, the_ff );
1389      myNPTim->setTargetTemp( globals->getTargetTemp());
1390  
1391      if (globals->haveTargetPressure())
# Line 1415 | Line 1420 | void SimSetup::makeIntegrator( void ){
1420      break;
1421  
1422    case NPTfm_ENS:
1423 <    myNPTfm = new NPTfm( info, the_ff );
1423 >    myNPTfm = new NPTfm<RealIntegrator>( info, the_ff );
1424      myNPTfm->setTargetTemp( globals->getTargetTemp());
1425  
1426      if (globals->haveTargetPressure())

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