Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Scine::MolecularMechanics::AngleTerm Class Reference

Class evaluating angle interaction for three given atoms. More...

#include <AngleTerm.h>

Inheritance diagram for Scine::MolecularMechanics::AngleTerm:
Inheritance graph
Collaboration diagram for Scine::MolecularMechanics::AngleTerm:
Collaboration graph

Public Types

using AtomIndex = int
 

Public Member Functions

 AngleTerm (AtomIndex firstAtom, AtomIndex secondAtom, AtomIndex thirdAtom, const Angle &angle, const AngleType &typeOfAngle)
 Constructor from three atom types and instances of Angle and AngleType classes.
 
 ~AngleTerm ()
 Destructor.
 
double evaluateAngleTerm (const Utils::PositionCollection &positions, Utils::AtomicSecondDerivativeCollection &derivatives) const
 Evaluates energy contribution and adds the derivatives.
 
AngleType getTypeOfAngle () const
 Getter for angle type.
 
int getFirstAtom () const
 Getter for first atom.
 
int getSecondAtom () const
 Getter for second atom.
 
int getThirdAtom () const
 Getter for third atom.
 
- Public Member Functions inherited from Scine::MolecularMechanics::InteractionTermBase
void disable ()
 Disable this term. If it is disabled, the interaction is included in the MM model. Needed for the QM/MM calculator to switch specific interactions off and on.
 
void enable ()
 Enable this term. If it is enabled, the interaction is included in the MM model. Needed for the QM/MM calculator to switch specific interactions off and on.
 

Friends

class HydrogenBondTerm
 

Additional Inherited Members

- Protected Attributes inherited from Scine::MolecularMechanics::InteractionTermBase
bool disabled_ = false
 

Detailed Description

Class evaluating angle interaction for three given atoms.


The documentation for this class was generated from the following files: