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#include "simError.h" |
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< |
Integrator::Integrator( SimInfo *theInfo, ForceFields* the_ff ){ |
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template<typename T> Integrator<T>::Integrator( SimInfo *theInfo, ForceFields* the_ff ) { |
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info = theInfo; |
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myFF = the_ff; |
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checkConstraints(); |
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} |
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< |
Integrator::~Integrator() { |
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> |
template<typename T> Integrator<T>::~Integrator() { |
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if( nConstrained ){ |
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delete[] constrainedA; |
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} |
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void Integrator::checkConstraints( void ){ |
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> |
template<typename T> void Integrator<T>::checkConstraints( void ){ |
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isConstrained = 0; |
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} |
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< |
void Integrator::integrate( void ){ |
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> |
template<typename T> void Integrator<T>::integrate( void ){ |
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int i, j; // loop counters |
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delete statOut; |
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} |
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< |
void Integrator::integrateStep( int calcPot, int calcStress ){ |
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> |
template<typename T> void Integrator<T>::integrateStep( int calcPot, int calcStress ){ |
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} |
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< |
void Integrator::moveA( void ){ |
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> |
template<typename T> void Integrator<T>::moveA( void ){ |
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int i, j; |
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DirectionalAtom* dAtom; |
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} |
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< |
void Integrator::moveB( void ){ |
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> |
template<typename T> void Integrator<T>::moveB( void ){ |
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int i, j; |
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DirectionalAtom* dAtom; |
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double Tb[3], ji[3]; |
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} |
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} |
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< |
void Integrator::preMove( void ){ |
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> |
template<typename T> void Integrator<T>::preMove( void ){ |
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int i, j; |
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double pos[3]; |
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} |
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} |
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< |
void Integrator::constrainA(){ |
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> |
template<typename T> void Integrator<T>::constrainA(){ |
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int i,j,k; |
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int done; |
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} |
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< |
void Integrator::constrainB( void ){ |
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> |
template<typename T> void Integrator<T>::constrainB( void ){ |
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int i,j,k; |
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int done; |
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} |
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< |
void Integrator::rotate( int axes1, int axes2, double angle, double ji[3], |
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> |
template<typename T> void Integrator<T>::rotate( int axes1, int axes2, double angle, double ji[3], |
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double A[3][3] ){ |
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int i,j,k; |