| 23 |
|
// The NPTfm variant scales the molecular center-of-mass coordinates |
| 24 |
|
// instead of the atomic coordinates |
| 25 |
|
|
| 26 |
< |
NPTfm::NPTfm ( SimInfo *theInfo, ForceFields* the_ff): |
| 27 |
< |
Integrator( theInfo, the_ff ) |
| 26 |
> |
template<typename T> NPTfm<T>::NPTfm ( SimInfo *theInfo, ForceFields* the_ff): |
| 27 |
> |
T( theInfo, the_ff ) |
| 28 |
|
{ |
| 29 |
|
int i, j; |
| 30 |
|
chi = 0.0; |
| 39 |
|
have_target_pressure = 0; |
| 40 |
|
} |
| 41 |
|
|
| 42 |
< |
void NPTfm::moveA() { |
| 42 |
> |
template<typename T> void NPTfm<T>::moveA() { |
| 43 |
|
|
| 44 |
|
int i, j, k; |
| 45 |
|
DirectionalAtom* dAtom; |
| 246 |
|
} |
| 247 |
|
} |
| 248 |
|
|
| 249 |
< |
void NPTfm::moveB( void ){ |
| 249 |
> |
template<typename T> void NPTfm<T>::moveB( void ){ |
| 250 |
|
|
| 251 |
|
int i, j; |
| 252 |
|
DirectionalAtom* dAtom; |
| 328 |
|
} |
| 329 |
|
} |
| 330 |
|
|
| 331 |
< |
int NPTfm::readyCheck() { |
| 332 |
< |
|
| 331 |
> |
template<typename T> int NPTfm<T>::readyCheck() { |
| 332 |
> |
|
| 333 |
> |
//check parent's readyCheck() first |
| 334 |
> |
if (T::readyCheck() == -1) |
| 335 |
> |
return -1; |
| 336 |
> |
|
| 337 |
|
// First check to see if we have a target temperature. |
| 338 |
|
// Not having one is fatal. |
| 339 |
|
|
