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// |
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// Hoover, W. G., 1986, Phys. Rev. A, 34, 2499. |
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< |
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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} |
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< |
void NPTi::moveA() { |
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> |
template<typename T> void NPTi<T>::moveA() { |
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int i, j; |
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DirectionalAtom* dAtom; |
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} |
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< |
void NPTi::moveB( void ){ |
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> |
template<typename T> void NPTi<T>::moveB( void ){ |
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int i, j; |
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DirectionalAtom* dAtom; |
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} |
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} |
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< |
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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> |
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> |
template<typename T> int NPTi<T>::readyCheck() { |
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//check parent's readyCheck() first |
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if (T::readyCheck() == -1) |
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return -1; |
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// First check to see if we have a target temperature. |
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// Not having one is fatal. |