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// |
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// Hoover, W. G., 1986, Phys. Rev. A, 34, 2499. |
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|
| 23 |
< |
NPTi::NPTi ( SimInfo *theInfo, ForceFields* the_ff): |
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< |
Integrator( theInfo, the_ff ) |
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> |
template<typename T> NPTi<T>::NPTi ( SimInfo *theInfo, ForceFields* the_ff): |
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> |
T( theInfo, the_ff ) |
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{ |
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chi = 0.0; |
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eta = 0.0; |
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have_target_pressure = 0; |
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} |
| 33 |
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|
| 34 |
< |
void NPTi::moveA() { |
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> |
template<typename T> void NPTi<T>::moveA() { |
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|
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int i, j; |
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DirectionalAtom* dAtom; |
| 144 |
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|
| 145 |
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} |
| 146 |
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|
| 147 |
< |
void NPTi::moveB( void ){ |
| 147 |
> |
template<typename T> void NPTi<T>::moveB( void ){ |
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|
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int i, j; |
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DirectionalAtom* dAtom; |
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} |
| 201 |
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} |
| 202 |
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|
| 203 |
< |
int NPTi::readyCheck() { |
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> |
template<typename T> void NPTi<T>::resetIntegrator() { |
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> |
chi = 0.0; |
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> |
eta = 0.0; |
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> |
} |
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> |
|
| 208 |
> |
template<typename T> int NPTi<T>::readyCheck() { |
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> |
|
| 210 |
> |
//check parent's readyCheck() first |
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> |
if (T::readyCheck() == -1) |
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> |
return -1; |
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|
| 214 |
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// First check to see if we have a target temperature. |
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// Not having one is fatal. |
