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*/ |
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#include "types/CharmmTorsionType.hpp" |
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< |
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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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//if periodicity is equal to 0, use harmonic form |
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double diff = phi - delta; |
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< |
if (diff < -OOPSEConstant::PI) { |
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diff += OOPSEConstant::TWOPI; |
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} else if (diff > OOPSEConstant::PI) { |
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diff -= OOPSEConstant::TWOPI; |
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if (diff < -NumericConstant::PI) { |
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diff += NumericConstant::TWO_PI; |
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} else if (diff > NumericConstant::PI) { |
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diff -= NumericConstant::TWO_PI; |
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} |
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V += kchi * diff * diff; |