--- trunk/OOPSE-2.0/src/types/CharmmTorsionType.cpp 2005/01/13 19:40:37 1937 +++ trunk/OOPSE-2.0/src/types/CharmmTorsionType.cpp 2005/04/15 22:04:00 2204 @@ -1,4 +1,4 @@ - /* +/* * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. * * The University of Notre Dame grants you ("Licensee") a @@ -43,36 +43,36 @@ void CharmmTorsionType::calcForce(double cosPhi, doubl #include "utils/NumericConstant.hpp" namespace oopse { -void CharmmTorsionType::calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi) { + void CharmmTorsionType::calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi) { V = 0; dVdPhi = 0; double phi = -std::atan2(sinPhi, cosPhi); std::vector::iterator i; for (i = parameter_.begin(); i != parameter_.end(); ++i) { - double kchi= i->kchi; - int n = i->n; - double delta = i->delta; + double kchi= i->kchi; + int n = i->n; + double delta = i->delta; - if (n == 0) { - //if periodicity is equal to 0, use harmonic form - double diff = phi - delta; + if (n == 0) { + //if periodicity is equal to 0, use harmonic form + double diff = phi - delta; - if (diff < -NumericConstant::PI) { - diff += NumericConstant::TWO_PI; - } else if (diff > NumericConstant::PI) { - diff -= NumericConstant::TWO_PI; - } + if (diff < -NumericConstant::PI) { + diff += NumericConstant::TWO_PI; + } else if (diff > NumericConstant::PI) { + diff -= NumericConstant::TWO_PI; + } - V += kchi * diff * diff; - dVdPhi += 2.0 * kchi * diff; + V += kchi * diff * diff; + dVdPhi += 2.0 * kchi * diff; - } else { - //use normal cos form if periodicity is greater than 0 - V += kchi * (1 + std::cos(n * phi + delta)); - dVdPhi += -n * kchi * std::sin(n * phi + delta); - } + } else { + //use normal cos form if periodicity is greater than 0 + V += kchi * (1 + std::cos(n * phi + delta)); + dVdPhi += -n * kchi * std::sin(n * phi + delta); + } } -} + } } //end namespace oopse