Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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AngleParameters.h
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1 
8 #ifndef MOLECULARMECHANICS_ANGLEPARAMETERS_H
9 #define MOLECULARMECHANICS_ANGLEPARAMETERS_H
10 
11 #include "../Interactions/Angle.h"
12 
13 namespace Scine {
14 namespace MolecularMechanics {
19 class AngleParameters {
20  public:
25  AngleParameters(double forceConstant, double equilibriumAngle);
26 
30  Angle toMMAngle() const;
31 
33  void setForceConstant(const double& fc);
35  void setEquilibriumAngle(const double& eqAng);
37  double getForceConstant() const;
39  double getEquilibriumAngle() const;
40 
41  private:
42  double forceConstant_; // Unit: kcal/mol/(rad^2)
43  double equilibriumAngle_; // Unit: degrees
44 };
45 
46 } // namespace MolecularMechanics
47 } // namespace Scine
48 
49 #endif // MOLECULARMECHANICS_ANGLEPARAMETERS_H
Scine::MolecularMechanics::AngleParameters
Class containing the parameters for an MM angle.
Definition: AngleParameters.h:19
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::AngleParameters::getForceConstant
double getForceConstant() const
Getter for the force constant.
Definition: AngleParameters.cpp:30
Scine::MolecularMechanics::AngleParameters::AngleParameters
AngleParameters(double forceConstant, double equilibriumAngle)
Constructor.
Definition: AngleParameters.cpp:14
Scine::MolecularMechanics::AngleParameters::getEquilibriumAngle
double getEquilibriumAngle() const
Getter for the equilibrium angle.
Definition: AngleParameters.cpp:34
Scine::MolecularMechanics::AngleParameters::setEquilibriumAngle
void setEquilibriumAngle(const double &eqAng)
Setter for the equilibrium angle.
Definition: AngleParameters.cpp:26
Scine::MolecularMechanics::AngleParameters::toMMAngle
Angle toMMAngle() const
Method returning the MMAngle analogon with the right unit conversion to be used in the calculation...
Definition: AngleParameters.cpp:18
Scine::MolecularMechanics::AngleParameters::setForceConstant
void setForceConstant(const double &fc)
Setter for the force constant.
Definition: AngleParameters.cpp:22