RDKit
Open-source cheminformatics and machine learning.
ForceFields::MMFF::AngleConstraintContrib Class Reference

An angle range constraint modelled after a AngleBendContrib. More...

#include <AngleConstraint.h>

Inheritance diagram for ForceFields::MMFF::AngleConstraintContrib:
ForceFields::ForceFieldContrib

Public Member Functions

 AngleConstraintContrib ()
 
 AngleConstraintContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, double minAngleDeg, double maxAngleDeg, double forceConst)
 Constructor. More...
 
 AngleConstraintContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, bool relative, double minAngleDeg, double maxAngleDeg, double forceConst)
 
 ~AngleConstraintContrib ()
 
double getEnergy (double *pos) const
 returns our contribution to the energy of a position More...
 
void getGrad (double *pos, double *grad) const
 calculates our contribution to the gradients of a position More...
 
virtual AngleConstraintContribcopy () const
 return a copy More...
 
- Public Member Functions inherited from ForceFields::ForceFieldContrib
 ForceFieldContrib ()
 
 ForceFieldContrib (ForceFields::ForceField *owner)
 
virtual ~ForceFieldContrib ()
 

Additional Inherited Members

- Protected Attributes inherited from ForceFields::ForceFieldContrib
ForceFielddp_forceField
 our owning ForceField More...
 

Detailed Description

An angle range constraint modelled after a AngleBendContrib.

Definition at line 21 of file MMFF/AngleConstraint.h.

Constructor & Destructor Documentation

ForceFields::MMFF::AngleConstraintContrib::AngleConstraintContrib ( )
inline

Definition at line 23 of file MMFF/AngleConstraint.h.

Referenced by copy().

ForceFields::MMFF::AngleConstraintContrib::AngleConstraintContrib ( ForceField owner,
unsigned int  idx1,
unsigned int  idx2,
unsigned int  idx3,
double  minAngleDeg,
double  maxAngleDeg,
double  forceConst 
)

Constructor.

Parameters
ownerpointer to the owning ForceField
idx1index of atom1 in the ForceField's positions
idx2index of atom2 in the ForceField's positions
idx3index of atom3 in the ForceField's positions
minAngleminimum angle
maxAnglemaximum angle
forceConstforce Constant
ForceFields::MMFF::AngleConstraintContrib::AngleConstraintContrib ( ForceField owner,
unsigned int  idx1,
unsigned int  idx2,
unsigned int  idx3,
bool  relative,
double  minAngleDeg,
double  maxAngleDeg,
double  forceConst 
)
ForceFields::MMFF::AngleConstraintContrib::~AngleConstraintContrib ( )
inline

Definition at line 44 of file MMFF/AngleConstraint.h.

References getEnergy(), and getGrad().

Member Function Documentation

virtual AngleConstraintContrib* ForceFields::MMFF::AngleConstraintContrib::copy ( ) const
inlinevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 49 of file MMFF/AngleConstraint.h.

References AngleConstraintContrib().

double ForceFields::MMFF::AngleConstraintContrib::getEnergy ( double *  pos) const
virtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

Referenced by ~AngleConstraintContrib().

void ForceFields::MMFF::AngleConstraintContrib::getGrad ( double *  pos,
double *  grad 
) const
virtual

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

Referenced by ~AngleConstraintContrib().


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