Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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ScaledInteractions.h
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1 
8 #ifndef SWOOSE_SCALEDINTERACTIONS_H
9 #define SWOOSE_SCALEDINTERACTIONS_H
10 
11 #include <Eigen/Sparse>
12 
13 namespace Scine {
14 namespace MolecularMechanics {
15 class IndexedStructuralTopology;
16 
22 class ScaledInteractions {
23  public:
28  ScaledInteractions(unsigned int nAtoms);
33  void setScaledInteractionPairs(const Eigen::SparseMatrix<bool>& pairs);
38  void addScaledInteractionPairs(const Eigen::SparseMatrix<bool>& pairs);
43  void addScaledInteractionPairs(const IndexedStructuralTopology& topology);
48  const Eigen::SparseMatrix<bool>& getScaledInteractionPairs();
53  void setInteractionScalingFactor(const double& factor);
58  double getInteractionScalingFactor();
63  void resetScaledInteractions(unsigned int nAtoms);
64 
65  private:
66  Eigen::SparseMatrix<bool> scaledAtomPairs_;
67  double scalingFactor_ = 0.5;
68 };
69 
70 } // namespace MolecularMechanics
71 } // namespace Scine
72 
73 #endif // SWOOSE_SCALEDINTERACTIONS_H
Scine::MolecularMechanics::IndexedStructuralTopology
Class containing the structural information about the connectivity of a system.
Definition: IndexedStructuralTopology.h:25
Scine::MolecularMechanics::ScaledInteractions
This class keeps track which pair-wise interaction between atoms is scaled. The scaling information i...
Definition: ScaledInteractions.h:22
Scine::MolecularMechanics::ScaledInteractions::getInteractionScalingFactor
double getInteractionScalingFactor()
Getter for the interaction scaling factor.
Definition: ScaledInteractions.cpp:42
Scine::MolecularMechanics::ScaledInteractions::setInteractionScalingFactor
void setInteractionScalingFactor(const double &factor)
Setter for the interaction scaling factor.
Definition: ScaledInteractions.cpp:38
Scine::MolecularMechanics::ScaledInteractions::getScaledInteractionPairs
const Eigen::SparseMatrix< bool > & getScaledInteractionPairs()
Getter for scaling information.
Definition: ScaledInteractions.cpp:34
Scine::MolecularMechanics::ScaledInteractions::setScaledInteractionPairs
void setScaledInteractionPairs(const Eigen::SparseMatrix< bool > &pairs)
Setter for the scaling information.
Definition: ScaledInteractions.cpp:18
Scine::MolecularMechanics::ScaledInteractions::addScaledInteractionPairs
void addScaledInteractionPairs(const Eigen::SparseMatrix< bool > &pairs)
Add new scaled interactions.
Definition: ScaledInteractions.cpp:26
Scine::MolecularMechanics::ScaledInteractions::ScaledInteractions
ScaledInteractions(unsigned int nAtoms)
Constructor.
Definition: ScaledInteractions.cpp:14
Scine::MolecularMechanics::ScaledInteractions::resetScaledInteractions
void resetScaledInteractions(unsigned int nAtoms)
Resize the scaling information matrix to the nem number of atoms.
Definition: ScaledInteractions.cpp:56