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()) |
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()) |
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()) |
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()) |
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()) |