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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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*/ |
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< |
|
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> |
#include <cmath> |
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#include "types/CharmmTorsionType.hpp" |
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#include "utils/NumericConstant.hpp" |
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namespace oopse { |
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void CharmmTorsionType::calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi) { |
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V = 0; |
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dVdPhi = 0; |
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< |
double phi = -atan2(sinPhi, cosPhi); |
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> |
double phi = -std::atan2(sinPhi, cosPhi); |
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|
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std::vector<CharmmTorsionParameter>::iterator i; |
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for (i = parameter_.begin(); i != parameter_.end(); ++i) { |
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|
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} else { |
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//use normal cos form if periodicity is greater than 0 |
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< |
V += kchi * (1 + cos(n * phi + delta)); |
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< |
dVdPhi += -n * kchi * sin(n * phi + delta); |
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> |
V += kchi * (1 + std::cos(n * phi + delta)); |
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> |
dVdPhi += -n * kchi * std::sin(n * phi + delta); |
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} |
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} |
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} |
