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RDKit
Open-source cheminformatics and machine learning.
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abstract base class for contributions to ForceFields More...
#include <Contrib.h>
Public Member Functions | |
ForceFieldContrib () | |
virtual | ~ForceFieldContrib () |
virtual double | getEnergy (double *pos) const =0 |
returns our contribution to the energy of a position More... | |
virtual void | getGrad (double *pos, double *grad) const =0 |
calculates our contribution to the gradients of a position More... | |
virtual ForceFieldContrib * | copy () const =0 |
return a copy More... | |
Protected Attributes | |
ForceField * | dp_forceField |
our owning ForceField More... | |
Friends | |
class | ForceField |
abstract base class for contributions to ForceFields
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inline |
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inlinevirtual |
Definition at line 22 of file Contrib.h.
References copy(), getEnergy(), and getGrad().
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pure virtual |
return a copy
Implemented in ForceFields::UFF::TorsionAngleContrib, ForceFields::MMFF::EleContrib, ForceFields::UFF::AngleBendContrib, ForceFields::UFF::vdWContrib, DistGeom::FourthDimContrib, ForceFields::MMFF::TorsionConstraintContrib, ForceFields::UFF::TorsionConstraintContrib, ForceFields::MMFF::AngleConstraintContrib, ForceFields::MMFF::StretchBendContrib, ForceFields::MMFF::TorsionAngleContrib, ForceFields::UFF::AngleConstraintContrib, ForceFields::MMFF::DistanceConstraintContrib, ForceFields::UFF::DistanceConstraintContrib, ForceFields::UFF::InversionContrib, ForceFields::MMFF::AngleBendContrib, ForceFields::MMFF::BondStretchContrib, ForceFields::MMFF::OopBendContrib, ForceFields::MMFF::PositionConstraintContrib, ForceFields::UFF::PositionConstraintContrib, ForceFields::UFF::BondStretchContrib, ForceFields::MMFF::VdWContrib, DistGeom::DistViolationContrib, and DistGeom::ChiralViolationContrib.
Referenced by ~ForceFieldContrib().
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pure virtual |
returns our contribution to the energy of a position
Implemented in ForceFields::UFF::TorsionAngleContrib, ForceFields::MMFF::EleContrib, ForceFields::UFF::AngleBendContrib, ForceFields::UFF::vdWContrib, ForceFields::MMFF::TorsionConstraintContrib, ForceFields::UFF::TorsionConstraintContrib, ForceFields::MMFF::StretchBendContrib, ForceFields::MMFF::TorsionAngleContrib, ForceFields::MMFF::AngleConstraintContrib, ForceFields::UFF::AngleConstraintContrib, ForceFields::MMFF::AngleBendContrib, ForceFields::MMFF::DistanceConstraintContrib, ForceFields::UFF::DistanceConstraintContrib, ForceFields::UFF::InversionContrib, ForceFields::MMFF::OopBendContrib, ForceFields::MMFF::BondStretchContrib, ForceFields::MMFF::PositionConstraintContrib, ForceFields::UFF::PositionConstraintContrib, ForceFields::UFF::BondStretchContrib, ForceFields::MMFF::VdWContrib, DistGeom::DistViolationContrib, DistGeom::FourthDimContrib, and DistGeom::ChiralViolationContrib.
Referenced by ~ForceFieldContrib().
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pure virtual |
calculates our contribution to the gradients of a position
Implemented in ForceFields::UFF::TorsionAngleContrib, ForceFields::MMFF::EleContrib, ForceFields::UFF::AngleBendContrib, ForceFields::UFF::vdWContrib, ForceFields::MMFF::TorsionConstraintContrib, ForceFields::UFF::TorsionConstraintContrib, ForceFields::MMFF::StretchBendContrib, ForceFields::MMFF::TorsionAngleContrib, ForceFields::MMFF::AngleConstraintContrib, ForceFields::UFF::AngleConstraintContrib, ForceFields::MMFF::DistanceConstraintContrib, ForceFields::UFF::DistanceConstraintContrib, ForceFields::UFF::InversionContrib, ForceFields::MMFF::AngleBendContrib, DistGeom::FourthDimContrib, ForceFields::MMFF::BondStretchContrib, ForceFields::MMFF::OopBendContrib, ForceFields::MMFF::PositionConstraintContrib, ForceFields::UFF::PositionConstraintContrib, ForceFields::UFF::BondStretchContrib, ForceFields::MMFF::VdWContrib, DistGeom::DistViolationContrib, and DistGeom::ChiralViolationContrib.
Referenced by ~ForceFieldContrib().
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friend |
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protected |
our owning ForceField
Definition at line 34 of file Contrib.h.
Referenced by DistGeom::FourthDimContrib::FourthDimContrib(), DistGeom::FourthDimContrib::getEnergy(), and DistGeom::FourthDimContrib::getGrad().