ElasticPotentialFunctions.hpp File Reference

Functions for the calculation of force fieldelastic potential energies and gradients. More...

#include "CDPL/ForceField/APIPrefix.hpp"
#include "CDPL/ForceField/ElasticPotential.hpp"
#include "CDPL/ForceField/UtilityFunctions.hpp"
#include "CDPL/Util/BitSet.hpp"

Go to the source code of this file.

Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.
	CDPL::ForceField
	Contains classes and functions related to molecular force fields.

Functions
template<typename ValueType , typename Iter , typename CoordsArray >
ValueType	CDPL::ForceField::calcElasticPotentialEnergy (Iter beg, const Iter &end, const CoordsArray &coords)
template<typename ValueType , typename CoordsArray >
ValueType	CDPL::ForceField::calcElasticPotentialEnergy (const ElasticPotential &pot, const CoordsArray &coords)
template<typename ValueType , typename CoordsVec >
ValueType	CDPL::ForceField::calcElasticPotentialEnergy (const CoordsVec &atom1_pos, const CoordsVec &atom2_pos, const ValueType &force_const, const ValueType &ref_length)
	Calculates the energy \( E_{ij} \) of an elastic potential applied on a pair of atoms i-j. More...
template<typename ValueType , typename Iter , typename CoordsArray , typename GradVector >
ValueType	CDPL::ForceField::calcElasticPotentialGradient (Iter beg, const Iter &end, const CoordsArray &coords, GradVector &grad)
template<typename ValueType , typename CoordsArray , typename GradVector >
ValueType	CDPL::ForceField::calcElasticPotentialGradient (const ElasticPotential &pot, const CoordsArray &coords, GradVector &grad)
template<typename ValueType , typename CoordsVec , typename GradVec >
ValueType	CDPL::ForceField::calcElasticPotentialGradient (const CoordsVec &atom1_pos, const CoordsVec &atom2_pos, GradVec &atom1_grad, GradVec &atom2_grad, const ValueType &force_const, const ValueType &ref_length)
	Calculates the elastic potential energy gradient \( \nabla E_{ij} \) for a pair of atoms i-j. More...

Detailed Description

Functions for the calculation of force fieldelastic potential energies and gradients.