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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 645 by tim, Tue Jul 22 19:54:52 2003 UTC

# Line 862 | Line 862 | void SimSetup::initSystemCoords( void ){
862   #ifdef IS_MPI
863       }else fileInit = new InitializeFromFile( NULL );
864   #endif
865 <   fileInit->read_xyz( info ); // default velocities on
865 >   fileInit->readInit( info ); // default velocities on
866  
867     delete fileInit;
868   }
# Line 1281 | Line 1281 | void SimSetup::makeIntegrator( void ){
1281  
1282   void SimSetup::makeIntegrator( void ){
1283  
1284 <  NVT*  myNVT = NULL;
1285 <  NPTi* myNPTi = NULL;
1286 <  NPTf* myNPTf = NULL;
1287 <  NPTim* myNPTim = NULL;
1288 <  NPTfm* myNPTfm = NULL;
1284 >  NVT<RealIntegrator>*  myNVT = NULL;
1285 >  NPTi<RealIntegrator>* myNPTi = NULL;
1286 >  NPTf<RealIntegrator>* myNPTf = NULL;
1287 >  NPTim<RealIntegrator>* myNPTim = NULL;
1288 >  NPTfm<RealIntegrator>* myNPTfm = NULL;
1289  
1290    switch( ensembleCase ){
1291  
1292    case NVE_ENS:
1293 <    new NVE( info, the_ff );
1293 >    new NVE<RealIntegrator>( info, the_ff );
1294      break;
1295  
1296    case NVT_ENS:
1297 <    myNVT = new NVT( info, the_ff );
1297 >    myNVT = new NVT<RealIntegrator>( info, the_ff );
1298      myNVT->setTargetTemp(globals->getTargetTemp());
1299  
1300      if (globals->haveTauThermostat())
# Line 1310 | Line 1310 | void SimSetup::makeIntegrator( void ){
1310      break;
1311  
1312    case NPTi_ENS:
1313 <    myNPTi = new NPTi( info, the_ff );
1313 >    myNPTi = new NPTi<RealIntegrator>( info, the_ff );
1314      myNPTi->setTargetTemp( globals->getTargetTemp() );
1315  
1316      if (globals->haveTargetPressure())
# Line 1345 | Line 1345 | void SimSetup::makeIntegrator( void ){
1345      break;
1346  
1347    case NPTf_ENS:
1348 <    myNPTf = new NPTf( info, the_ff );
1348 >    myNPTf = new NPTf<RealIntegrator>( info, the_ff );
1349      myNPTf->setTargetTemp( globals->getTargetTemp());
1350  
1351      if (globals->haveTargetPressure())
# Line 1380 | Line 1380 | void SimSetup::makeIntegrator( void ){
1380      break;
1381      
1382    case NPTim_ENS:
1383 <    myNPTim = new NPTim( info, the_ff );
1383 >    myNPTim = new NPTim<RealIntegrator>( info, the_ff );
1384      myNPTim->setTargetTemp( globals->getTargetTemp());
1385  
1386      if (globals->haveTargetPressure())
# Line 1415 | Line 1415 | void SimSetup::makeIntegrator( void ){
1415      break;
1416  
1417    case NPTfm_ENS:
1418 <    myNPTfm = new NPTfm( info, the_ff );
1418 >    myNPTfm = new NPTfm<RealIntegrator>( info, the_ff );
1419      myNPTfm->setTargetTemp( globals->getTargetTemp());
1420  
1421      if (globals->haveTargetPressure())

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