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/* |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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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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#include <algorithm> |
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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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#include "math/ChebyshevPolynomials.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 = -std::atan2(sinPhi, cosPhi); |
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CharmmTorsionType::CharmmTorsionType(std::vector<CharmmTorsionParameter>& parameters) { |
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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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double kchi= i->kchi; |
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int n = i->n; |
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double delta = i->delta; |
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i = std::max_element(parameters.begin(), parameters.end(), LessThanPeriodicityFunctor()); |
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if (i != parameters.end()) { |
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int maxPower = i->n; |
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ChebyshevT T(maxPower); |
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ChebyshevU U(maxPower); |
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if (n == 0) { |
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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 < -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; |
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dVdPhi += 2.0 * kchi * diff; |
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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 + std::cos(n * phi + delta)); |
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dVdPhi += -n * kchi * std::sin(n * phi + delta); |
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// convert parameters of charmm type torsion into PolynomialTorsion's parameters |
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DoublePolynomial finalPolynomial; |
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for (i = parameters.begin(); i != parameters.end(); ++i) { |
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DoublePolynomial cosTerm = T.getChebyshevPolynomial(i->n); |
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cosTerm *= cos(i->delta) * i->kchi; |
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DoublePolynomial sinTerm = U.getChebyshevPolynomial(i->n); |
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sinTerm *= -sin(i->delta) * i->kchi; |
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finalPolynomial = cosTerm + sinTerm; |
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finalPolynomial += i->kchi; |
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} |
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} |
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torsionType_->setPolynomial(finalPolynomial); |
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} |
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} |
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} //end namespace oopse |
