Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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ImproperDihedral.h
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1 
8 #ifndef MMIMPROPERDIHEDRAL_H
9 #define MMIMPROPERDIHEDRAL_H
10 
11 #include <Utils/Math/AutomaticDifferentiation/Second1D.h>
12 
13 namespace Scine {
14 namespace MolecularMechanics {
19 class ImproperDihedral {
20  public:
24  ImproperDihedral(double forceConstant, double equilibriumAngle);
31  ImproperDihedral();
35  bool hasParameters() const;
39  Utils::AutomaticDifferentiation::Second1D getInteraction(double angle) const;
43  static double getPlanarGroupThreshold();
44 
45  private:
46  double forceConstant_;
47  double equilibriumAngle_;
48  bool parametersAreAvailable_;
49  static constexpr double planarGroupThreshold_ = 20.0;
50 };
51 
52 } // namespace MolecularMechanics
53 } // namespace Scine
54 
55 #endif // MMIMPROPERDIHEDRAL_H
Scine::MolecularMechanics::ImproperDihedral::getPlanarGroupThreshold
static double getPlanarGroupThreshold()
Getter for the threshold that decides whether a group is considered planar for improper dihedrals...
Definition: ImproperDihedral.cpp:43
Scine::MolecularMechanics::ImproperDihedral
Class treating an improper dihedral interaction, based solely on the angle (in rad), i.e. in 1 dimension.
Definition: ImproperDihedral.h:19
Scine::MolecularMechanics::ImproperDihedral::hasParameters
bool hasParameters() const
Returns whether parameters are available for this improper dihedral.
Definition: ImproperDihedral.cpp:25
Scine::MolecularMechanics::ImproperDihedral::ImproperDihedral
ImproperDihedral()
Constructor without arguments sets both parameters to zero and records that no parameters are availab...
Definition: ImproperDihedral.cpp:22
Scine::MolecularMechanics::ImproperDihedral::getInteraction
Utils::AutomaticDifferentiation::Second1D getInteraction(double angle) const
Calculates the energy and its derivative for a given angle.
Definition: ImproperDihedral.cpp:31