Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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PotentialTermsHelper.h
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1 
8 #ifndef MOLECULARMECHANICS_POTENTIALTERMSHELPER_H
9 #define MOLECULARMECHANICS_POTENTIALTERMSHELPER_H
10 
11 #include "Interactions/AngleTerm.h"
13 #include <Eigen/Dense>
14 #include <vector>
15 
16 namespace Scine {
17 namespace MolecularMechanics {
18 class IndexedStructuralTopology;
19 class AtomTypesHolder;
20 class MMParameters;
21 
22 namespace PotentialTermsHelper {
23 
32 Eigen::MatrixXi getExclusionTypeMatrix(const IndexedStructuralTopology& topology, int nAtoms);
33 
41 std::vector<BondedTerm> getBondedTerms(const IndexedStructuralTopology& topology, const MMParameters& parameters,
42  const AtomTypesHolder& atomTypesHolder);
43 
51 std::vector<AngleTerm> getAngleTerms(const IndexedStructuralTopology& topology, const MMParameters& parameters,
52  const AtomTypesHolder& atomTypesHolder);
53 } // namespace PotentialTermsHelper
54 } // namespace MolecularMechanics
55 } // namespace Scine
56 
57 #endif // MOLECULARMECHANICS_POTENTIALTERMSHELPER_H