| 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){ |
| 1834 |
|
myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff); |
| 1835 |
|
} |
| 1836 |
|
else{ |
| 1837 |
< |
myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff); |
| 1837 |
> |
if (globals->haveQuaternion()){ |
| 1838 |
> |
if (globals->getUseQuaternion()) |
| 1839 |
> |
info->the_integrator = new NVE<SQSIntegrator<RealIntegrator> >(&(info[k]), the_ff); |
| 1840 |
> |
} |
| 1841 |
> |
else |
| 1842 |
> |
info->the_integrator = new NVE<RealIntegrator>(&(info[k]), the_ff); |
| 1843 |
> |
break; |
| 1844 |
> |
|
| 1845 |
> |
//myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff); |
| 1846 |
|
} |
| 1847 |
|
|
| 1848 |
|
info->the_integrator = myNVE; |
