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(); |
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", |
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 |
|
} |
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"); |
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()) |
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()) |
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()) |
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()) |
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()) |