--- trunk/OOPSE-2.0/src/types/CharmmTorsionType.cpp 2005/01/12 22:41:40 1930 +++ trunk/OOPSE-2.0/src/types/CharmmTorsionType.cpp 2005/01/13 19:40:37 1937 @@ -38,7 +38,7 @@ * University of Notre Dame has been advised of the possibility of * such damages. */ - +#include #include "types/CharmmTorsionType.hpp" #include "utils/NumericConstant.hpp" namespace oopse { @@ -46,7 +46,7 @@ void CharmmTorsionType::calcForce(double cosPhi, doubl void CharmmTorsionType::calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi) { V = 0; dVdPhi = 0; - double phi = -atan2(sinPhi, cosPhi); + double phi = -std::atan2(sinPhi, cosPhi); std::vector::iterator i; for (i = parameter_.begin(); i != parameter_.end(); ++i) { @@ -69,8 +69,8 @@ void CharmmTorsionType::calcForce(double cosPhi, doubl } else { //use normal cos form if periodicity is greater than 0 - V += kchi * (1 + cos(n * phi + delta)); - dVdPhi += -n * kchi * sin(n * phi + delta); + V += kchi * (1 + std::cos(n * phi + delta)); + dVdPhi += -n * kchi * std::sin(n * phi + delta); } } }