PotentialTermsHelper.h File Reference

#include "Interactions/AngleTerm.h"
#include "Interactions/BondedTerm.h"
#include <Eigen/Dense>
#include <vector>

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Functions
Eigen::MatrixXi	Scine::MolecularMechanics::PotentialTermsHelper::getExclusionTypeMatrix (const IndexedStructuralTopology &topology, int nAtoms)
	Calculates and returns the exclusion-type matrix, which encodes for each atom pair whether its non-covalent contribution is included, scaled or excluded. The matrix holds integers that encode the following meaning: 0 = excluded, 1 = included, -1 = scaled. More...
std::vector< BondedTerm >	Scine::MolecularMechanics::PotentialTermsHelper::getBondedTerms (const IndexedStructuralTopology &topology, const MMParameters &parameters, const AtomTypesHolder &atomTypesHolder)
	Getter for the vector of bonded terms. This is the same for GAFF and SFAM. More...
std::vector< AngleTerm >	Scine::MolecularMechanics::PotentialTermsHelper::getAngleTerms (const IndexedStructuralTopology &topology, const MMParameters &parameters, const AtomTypesHolder &atomTypesHolder)
	Getter for the vector of angle terms. This is the same for GAFF and SFAM. More...

Detailed Description

Copyright

This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.
See LICENSE.txt for details.