23 |
|
// The NPTfm variant scales the molecular center-of-mass coordinates |
24 |
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// instead of the atomic coordinates |
25 |
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|
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 |
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{ |
29 |
|
int i, j; |
30 |
|
chi = 0.0; |
39 |
|
have_target_pressure = 0; |
40 |
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} |
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 |
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} |
330 |
|
|
331 |
< |
int NPTfm::readyCheck() { |
331 |
> |
template<typename T> int NPTfm<T>::readyCheck() { |
332 |
|
|
333 |
|
// First check to see if we have a target temperature. |
334 |
|
// Not having one is fatal. |