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#include <vector> |
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#include "types/TorsionType.hpp" |
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+ |
#include "types/PolynomialTorsionType.hpp" |
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namespace oopse { |
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struct CharmmTorsionParameter { |
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double delta; |
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}; |
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|
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< |
class SamePeriodicityFunctor { |
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> |
class LessThanPeriodicityFunctor { |
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public: |
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< |
SamePeriodicityFunctor(int n) : n_(n) {} |
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bool operator()(CharmmTorsionParameter p) { |
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return p.n == n_; |
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> |
bool operator()(const CharmmTorsionParameter& p1, const CharmmTorsionParameter& p2) { |
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> |
return p1.n < p2.n; |
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} |
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– |
|
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private: |
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– |
int n_; |
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}; |
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/** |
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* @class CharmmTorsionType CharmmTorsionType.hpp "types/CharmmTorsionType.hpp" |
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*/ |
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class CharmmTorsionType : public TorsionType{ |
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public: |
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CharmmTorsionType(std::vector<CharmmTorsionParameter>& parameters); |
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|
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+ |
virtual void calcForce(double cosPhi, double& V, double& dVdCosPhi) { torsionType_->calcForce(cosPhi, V, dVdCosPhi);} |
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< |
void setCharmmTorsionParameter(CharmmTorsionParameter param) { |
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< |
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< |
assert(param.n >= 0 && param.n < 6); |
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< |
|
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< |
std::vector<CharmmTorsionParameter>::iterator i ; |
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< |
i = std::find_if(parameter_.begin(), parameter_.end(), SamePeriodicityFunctor(param.n)); |
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< |
|
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< |
if (i != parameter_.end()) { |
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< |
std::cerr << "a parameter set with " << param.n <<" is already there" << std::endl; |
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< |
} else { |
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< |
parameter_.push_back(param); |
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< |
} |
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< |
} |
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< |
|
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< |
void setCharmmTorsionParameter(double kchi, int n, double delta) { |
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< |
CharmmTorsionParameter param; |
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< |
param.kchi = kchi; |
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< |
param.n = n; |
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< |
param.delta = delta; |
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< |
setCharmmTorsionParameter(param); |
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< |
} |
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< |
|
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< |
virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi); |
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< |
|
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< |
private: |
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< |
std::vector<CharmmTorsionParameter> parameter_; |
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> |
private: |
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> |
PolynomialTorsionType* torsionType_; |
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}; |
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|
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} //end namespace oopse |
