Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Angle.h
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1 
8 #ifndef MOLECULARMECHANICS_ANGLE_H
9 #define MOLECULARMECHANICS_ANGLE_H
10 
11 #include <Utils/Math/AutomaticDifferentiation/Second1D.h>
12 
13 namespace Scine {
14 namespace MolecularMechanics {
19 class Angle {
20  public:
22  Angle(double equilibriumAngle, double forceConstant);
28  Angle();
32  bool hasParameters() const;
34  Utils::AutomaticDifferentiation::Second1D getInteraction(double angle) const;
35 
36  private:
37  double equilibriumAngle_;
38  double forceConstant_;
39  bool parametersAreAvailable_;
40 };
41 
42 } // namespace MolecularMechanics
43 } // namespace Scine
44 
45 #endif // MOLECULARMECHANICS_ANGLE_H
Scine::MolecularMechanics::Angle::hasParameters
bool hasParameters() const
Returns whether parameters are available for this angle.
Definition: Angle.cpp:20
Scine::MolecularMechanics::Angle
Class treating an angle interaction,based solely on the angle (in rad), i.e. in 1 dimension...
Definition: Angle.h:19
Scine::MolecularMechanics::Angle::getInteraction
Utils::AutomaticDifferentiation::Second1D getInteraction(double angle) const
Calculates the energy with derivatives of one angle term based on the angle.
Definition: Angle.cpp:24
Scine::MolecularMechanics::Angle::Angle
Angle()
Constructor without arguments sets both parameters to zero and records that no parameters are availab...
Definition: Angle.cpp:17