24 |
|
// The NPTim variant scales the molecular center-of-mass coordinates |
25 |
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// 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 |
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} |
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. |