| 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(); |
| 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 |
|
|
| 58 |
|
#ifdef IS_MPI |
| 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", |
| 875 |
|
#ifdef IS_MPI |
| 876 |
|
}else fileInit = new InitializeFromFile( NULL ); |
| 877 |
|
#endif |
| 878 |
< |
fileInit->read_xyz( info ); // default velocities on |
| 878 |
> |
fileInit->readInit( info ); // default velocities on |
| 879 |
|
|
| 880 |
|
delete fileInit; |
| 881 |
|
} |
| 1043 |
|
|
| 1044 |
|
case FF_LJ: |
| 1045 |
|
the_ff = new LJFF(); |
| 1046 |
+ |
break; |
| 1047 |
+ |
|
| 1048 |
+ |
case FF_EAM: |
| 1049 |
+ |
the_ff = new EAM_FF(); |
| 1050 |
|
break; |
| 1051 |
|
|
| 1052 |
|
default: |
| 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()) |
| 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()) |
| 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()) |
| 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()) |
| 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()) |
