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#include "Integrator.hpp" |
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#include "simError.h" |
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// Basic non-isotropic thermostating and barostating via the Melchionna |
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// modification of the Hoover algorithm: |
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// |
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// The NPTfm variant scales the molecular center-of-mass coordinates |
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// instead of the atomic coordinates |
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NPTfm::NPTfm ( SimInfo *theInfo, ForceFields* the_ff): |
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Integrator( theInfo, the_ff ) |
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template<typename T> NPTfm<T>::NPTfm ( SimInfo *theInfo, ForceFields* the_ff): |
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T( theInfo, the_ff ) |
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{ |
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int i, j; |
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chi = 0.0; |
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have_target_pressure = 0; |
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} |
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void NPTfm::moveA() { |
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> |
template<typename T> void NPTfm<T>::moveA() { |
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int i, j, k; |
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DirectionalAtom* dAtom; |
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} |
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} |
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void NPTfm::moveB( void ){ |
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> |
template<typename T> void NPTfm<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 NPTfm::readyCheck() { |
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template<typename T> void NPTfm<T>::resetIntegrator() { |
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int i,j; |
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chi = 0.0; |
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for(i = 0; i < 3; i++) |
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for (j = 0; j < 3; j++) |
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eta[i][j] = 0.0; |
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} |
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> |
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> |
template<typename T> int NPTfm<T>::readyCheck() { |
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> |
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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. |
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