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RDKit
Open-source cheminformatics and machine learning.
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A dihedral angle range constraint modelled after a TorsionContrib. More...
#include <TorsionConstraint.h>
Public Member Functions | |
TorsionConstraintContrib () | |
TorsionConstraintContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, double minDihedralDeg, double maxDihedralDeg, double forceConst) | |
Constructor. More... | |
TorsionConstraintContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, bool relative, double minDihedralDeg, double maxDihedralDeg, double forceConst) | |
~TorsionConstraintContrib () | |
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 TorsionConstraintContrib * | copy () const |
return a copy More... | |
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ForceFieldContrib () | |
ForceFieldContrib (ForceFields::ForceField *owner) | |
virtual | ~ForceFieldContrib () |
Additional Inherited Members | |
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ForceField * | dp_forceField |
our owning ForceField More... | |
A dihedral angle range constraint modelled after a TorsionContrib.
Definition at line 22 of file UFF/TorsionConstraint.h.
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inline |
Definition at line 24 of file UFF/TorsionConstraint.h.
ForceFields::UFF::TorsionConstraintContrib::TorsionConstraintContrib | ( | ForceField * | owner, |
unsigned int | idx1, | ||
unsigned int | idx2, | ||
unsigned int | idx3, | ||
unsigned int | idx4, | ||
double | minDihedralDeg, | ||
double | maxDihedralDeg, | ||
double | forceConst | ||
) |
Constructor.
owner | pointer to the owning ForceField |
idx1 | index of atom1 in the ForceField's positions |
idx2 | index of atom2 in the ForceField's positions |
idx3 | index of atom3 in the ForceField's positions |
idx4 | index of atom4 in the ForceField's positions |
minDihedralDeg | minimum dihedral angle |
maxDihedralDeg | maximum dihedral angle |
forceConst | force Constant |
ForceFields::UFF::TorsionConstraintContrib::TorsionConstraintContrib | ( | ForceField * | owner, |
unsigned int | idx1, | ||
unsigned int | idx2, | ||
unsigned int | idx3, | ||
unsigned int | idx4, | ||
bool | relative, | ||
double | minDihedralDeg, | ||
double | maxDihedralDeg, | ||
double | forceConst | ||
) |
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inline |
Definition at line 48 of file UFF/TorsionConstraint.h.
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inlinevirtual |
return a copy
Implements ForceFields::ForceFieldContrib.
Definition at line 52 of file UFF/TorsionConstraint.h.
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virtual |
returns our contribution to the energy of a position
Implements ForceFields::ForceFieldContrib.
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virtual |
calculates our contribution to the gradients of a position
Implements ForceFields::ForceFieldContrib.