Chemical Data Processing Library C++ API - Version 1.1.1
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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... | |
Functions for the calculation of force fieldelastic potential energies and gradients.