RDKit
Open-source cheminformatics and machine learning.
Loading...
Searching...
No Matches
ForceFields::ForceFieldContrib Class Referenceabstract

abstract base class for contributions to ForceFields More...

#include <Contrib.h>

Inheritance diagram for ForceFields::ForceFieldContrib:
DistGeom::ChiralViolationContrib DistGeom::DistViolationContrib DistGeom::FourthDimContrib ForceFields::CrystalFF::TorsionAngleContribM6 ForceFields::MMFF::AngleBendContrib ForceFields::MMFF::AngleConstraintContrib ForceFields::MMFF::BondStretchContrib ForceFields::MMFF::DistanceConstraintContrib ForceFields::MMFF::EleContrib ForceFields::MMFF::OopBendContrib ForceFields::MMFF::PositionConstraintContrib ForceFields::MMFF::StretchBendContrib ForceFields::MMFF::TorsionAngleContrib ForceFields::MMFF::TorsionConstraintContrib ForceFields::MMFF::VdWContrib ForceFields::UFF::AngleBendContrib ForceFields::UFF::AngleConstraintContrib ForceFields::UFF::BondStretchContrib ForceFields::UFF::DistanceConstraintContrib ForceFields::UFF::InversionContrib ForceFields::UFF::PositionConstraintContrib ForceFields::UFF::TorsionAngleContrib ForceFields::UFF::TorsionConstraintContrib ForceFields::UFF::vdWContrib

Public Member Functions

 ForceFieldContrib ()
 
 ForceFieldContrib (ForceFields::ForceField *owner)
 
virtual ~ForceFieldContrib ()
 
virtual double getEnergy (double *pos) const =0
 returns our contribution to the energy of a position
 
virtual void getGrad (double *pos, double *grad) const =0
 calculates our contribution to the gradients of a position
 
virtual ForceFieldContribcopy () const =0
 return a copy
 

Protected Attributes

ForceFielddp_forceField {nullptr}
 our owning ForceField
 

Friends

class ForceField
 

Detailed Description

abstract base class for contributions to ForceFields

Definition at line 18 of file Contrib.h.

Constructor & Destructor Documentation

◆ ForceFieldContrib() [1/2]

ForceFields::ForceFieldContrib::ForceFieldContrib ( )
inline

Definition at line 22 of file Contrib.h.

◆ ForceFieldContrib() [2/2]

ForceFields::ForceFieldContrib::ForceFieldContrib ( ForceFields::ForceField owner)
inline

Definition at line 23 of file Contrib.h.

◆ ~ForceFieldContrib()

virtual ForceFields::ForceFieldContrib::~ForceFieldContrib ( )
inlinevirtual

Definition at line 24 of file Contrib.h.

Member Function Documentation

◆ copy()

◆ getEnergy()

◆ getGrad()

Friends And Related Symbol Documentation

◆ ForceField

friend class ForceField
friend

Definition at line 20 of file Contrib.h.

Member Data Documentation

◆ dp_forceField

ForceField* ForceFields::ForceFieldContrib::dp_forceField {nullptr}
protected

our owning ForceField

Definition at line 36 of file Contrib.h.


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