A dihedral angle range constraint modelled after a TorsionContrib.
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#include <TorsionConstraint.h>
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| TorsionConstraintContrib () |
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| TorsionConstraintContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, double minDihedralDeg, double maxDihedralDeg, double forceConst) |
| Constructor.
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| 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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| ~TorsionConstraintContrib () override=default |
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double | getEnergy (double *pos) const override |
| returns our contribution to the energy of a position
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void | getGrad (double *pos, double *grad) const override |
| calculates our contribution to the gradients of a position
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TorsionConstraintContrib * | copy () const override |
| return a copy
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| ForceFieldContrib () |
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| ForceFieldContrib (ForceFields::ForceField *owner) |
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virtual | ~ForceFieldContrib () |
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A dihedral angle range constraint modelled after a TorsionContrib.
Definition at line 22 of file UFF/TorsionConstraint.h.
◆ TorsionConstraintContrib() [1/3]
ForceFields::UFF::TorsionConstraintContrib::TorsionConstraintContrib |
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◆ TorsionConstraintContrib() [2/3]
ForceFields::UFF::TorsionConstraintContrib::TorsionConstraintContrib |
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ForceField * | owner, |
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unsigned int | idx1, |
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unsigned int | idx2, |
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unsigned int | idx3, |
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unsigned int | idx4, |
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double | minDihedralDeg, |
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double | maxDihedralDeg, |
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double | forceConst ) |
Constructor.
- Parameters
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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 |
◆ TorsionConstraintContrib() [3/3]
ForceFields::UFF::TorsionConstraintContrib::TorsionConstraintContrib |
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ForceField * | owner, |
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unsigned int | idx1, |
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unsigned int | idx2, |
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unsigned int | idx3, |
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unsigned int | idx4, |
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bool | relative, |
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double | minDihedralDeg, |
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double | maxDihedralDeg, |
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double | forceConst ) |
◆ ~TorsionConstraintContrib()
ForceFields::UFF::TorsionConstraintContrib::~TorsionConstraintContrib |
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overridedefault |
◆ copy()
◆ getEnergy()
double ForceFields::UFF::TorsionConstraintContrib::getEnergy |
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double * | pos | ) |
const |
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overridevirtual |
◆ getGrad()
void ForceFields::UFF::TorsionConstraintContrib::getGrad |
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double * | pos, |
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double * | grad ) const |
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overridevirtual |
The documentation for this class was generated from the following file: