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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 644 by mmeineke, Tue Jul 22 16:41:08 2003 UTC vs.
Revision 656 by mmeineke, Tue Jul 29 16:32:37 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 +  
31 +  isInfoArray = 0;
32 +  nInfo = 1;
33 +  
34    stamps = new MakeStamps();
35    globals = new Globals();
36    
37 +  
38   #ifdef IS_MPI
39    strcpy( checkPointMsg, "SimSetup creation successful" );
40    MPIcheckPoint();
# Line 40 | Line 45 | SimSetup::~SimSetup(){
45    delete stamps;
46    delete globals;
47   }
48 +
49 + void SimSetup::setSimInfo( SimInfo* the_info, int theNinfo ) {
50 +    info = the_info;
51 +    nInfo = theNinfo;
52 +    isInfoArray = 1;
53 +  }
54 +
55  
56   void SimSetup::parseFile( char* fileName ){
57  
# Line 586 | Line 598 | void SimSetup::gatherInfo( void ){
598  
599    if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
600    else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
601 +  else if( !strcasecmp( force_field, "EAM" )) ffCase = FF_EAM;
602    else{
603      sprintf( painCave.errMsg,
604               "SimSetup Error. Unrecognized force field -> %s\n",
# Line 1032 | Line 1045 | void SimSetup::createFF( void ){
1045      the_ff = new LJFF();
1046      break;
1047  
1048 +  case FF_EAM:
1049 +    the_ff = new EAM_FF();
1050 +    break;
1051 +
1052    default:
1053      sprintf( painCave.errMsg,
1054               "SimSetup Error. Unrecognized force field in case statement.\n");
# Line 1281 | Line 1298 | void SimSetup::makeIntegrator( void ){
1298  
1299   void SimSetup::makeIntegrator( void ){
1300  
1301 <  NVT*  myNVT = NULL;
1302 <  NPTi* myNPTi = NULL;
1303 <  NPTf* myNPTf = NULL;
1304 <  NPTim* myNPTim = NULL;
1305 <  NPTfm* myNPTfm = NULL;
1301 >  NVT<RealIntegrator>*  myNVT = NULL;
1302 >  NPTi<RealIntegrator>* myNPTi = NULL;
1303 >  NPTf<RealIntegrator>* myNPTf = NULL;
1304 >  NPTim<RealIntegrator>* myNPTim = NULL;
1305 >  NPTfm<RealIntegrator>* myNPTfm = NULL;
1306  
1307    switch( ensembleCase ){
1308  
1309    case NVE_ENS:
1310 <    new NVE( info, the_ff );
1310 >    new NVE<RealIntegrator>( info, the_ff );
1311      break;
1312  
1313    case NVT_ENS:
1314 <    myNVT = new NVT( info, the_ff );
1314 >    myNVT = new NVT<RealIntegrator>( info, the_ff );
1315      myNVT->setTargetTemp(globals->getTargetTemp());
1316  
1317      if (globals->haveTauThermostat())
# Line 1310 | Line 1327 | void SimSetup::makeIntegrator( void ){
1327      break;
1328  
1329    case NPTi_ENS:
1330 <    myNPTi = new NPTi( info, the_ff );
1330 >    myNPTi = new NPTi<RealIntegrator>( info, the_ff );
1331      myNPTi->setTargetTemp( globals->getTargetTemp() );
1332  
1333      if (globals->haveTargetPressure())
# Line 1345 | Line 1362 | void SimSetup::makeIntegrator( void ){
1362      break;
1363  
1364    case NPTf_ENS:
1365 <    myNPTf = new NPTf( info, the_ff );
1365 >    myNPTf = new NPTf<RealIntegrator>( info, the_ff );
1366      myNPTf->setTargetTemp( globals->getTargetTemp());
1367  
1368      if (globals->haveTargetPressure())
# Line 1380 | Line 1397 | void SimSetup::makeIntegrator( void ){
1397      break;
1398      
1399    case NPTim_ENS:
1400 <    myNPTim = new NPTim( info, the_ff );
1400 >    myNPTim = new NPTim<RealIntegrator>( info, the_ff );
1401      myNPTim->setTargetTemp( globals->getTargetTemp());
1402  
1403      if (globals->haveTargetPressure())
# Line 1415 | Line 1432 | void SimSetup::makeIntegrator( void ){
1432      break;
1433  
1434    case NPTfm_ENS:
1435 <    myNPTfm = new NPTfm( info, the_ff );
1435 >    myNPTfm = new NPTfm<RealIntegrator>( info, the_ff );
1436      myNPTfm->setTargetTemp( globals->getTargetTemp());
1437  
1438      if (globals->haveTargetPressure())

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