| 1820 |
|
void SimSetup::makeIntegrator(void){ |
| 1821 |
|
int k; |
| 1822 |
|
|
| 1823 |
< |
NVE<RealIntegrator>* myNVE = NULL; |
| 1824 |
< |
NVT<RealIntegrator>* myNVT = NULL; |
| 1825 |
< |
NPTi<NPT<RealIntegrator> >* myNPTi = NULL; |
| 1826 |
< |
NPTf<NPT<RealIntegrator> >* myNPTf = NULL; |
| 1827 |
< |
NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL; |
| 1823 |
> |
NVE<Integrator<BaseIntegrator> >* myNVE = NULL; |
| 1824 |
> |
NVT<Integrator<BaseIntegrator> >* myNVT = NULL; |
| 1825 |
> |
NPTi<NPT<Integrator<BaseIntegrator> > >* myNPTi = NULL; |
| 1826 |
> |
NPTf<NPT<Integrator<BaseIntegrator> > >* myNPTf = NULL; |
| 1827 |
> |
NPTxyz<NPT<Integrator<BaseIntegrator> > >* myNPTxyz = NULL; |
| 1828 |
|
|
| 1829 |
|
for (k = 0; k < nInfo; k++){ |
| 1830 |
|
switch (ensembleCase){ |
