| 24 |
|
// The NPTim variant scales the molecular center-of-mass coordinates |
| 25 |
|
// instead of the atomic coordinates |
| 26 |
|
|
| 27 |
< |
NPTim::NPTim ( SimInfo *theInfo, ForceFields* the_ff): |
| 28 |
< |
Integrator( theInfo, the_ff ) |
| 27 |
> |
template<typename T> NPTim<T>::NPTim ( SimInfo *theInfo, ForceFields* the_ff): |
| 28 |
> |
T( theInfo, the_ff ) |
| 29 |
|
{ |
| 30 |
|
chi = 0.0; |
| 31 |
|
eta = 0.0; |
| 35 |
|
have_target_pressure = 0; |
| 36 |
|
} |
| 37 |
|
|
| 38 |
< |
void NPTim::moveA() { |
| 38 |
> |
template<typename T> void NPTim<T>::moveA() { |
| 39 |
|
|
| 40 |
|
int i, j, k; |
| 41 |
|
DirectionalAtom* dAtom; |
| 164 |
|
} |
| 165 |
|
} |
| 166 |
|
|
| 167 |
< |
void NPTim::moveB( void ){ |
| 167 |
> |
template<typename T> void NPTim<T>::moveB( void ){ |
| 168 |
|
int i, j; |
| 169 |
|
DirectionalAtom* dAtom; |
| 170 |
|
double Tb[3], ji[3]; |
| 219 |
|
} |
| 220 |
|
} |
| 221 |
|
|
| 222 |
< |
int NPTim::readyCheck() { |
| 222 |
> |
template<typename T> int NPTim<T>::readyCheck() { |
| 223 |
|
|
| 224 |
|
// First check to see if we have a target temperature. |
| 225 |
|
// Not having one is fatal. |
