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RDKit
Open-source cheminformatics and machine learning.
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the torsion term for multiplicity m = 1 - 6 More...
#include <TorsionAngleM6.h>
Public Member Functions | |
TorsionAngleContribM6 () | |
TorsionAngleContribM6 (ForceFields::ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, std::vector< double > V, std::vector< int > signs) | |
Constructor. More... | |
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 TorsionAngleContribM6 * | 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... | |
the torsion term for multiplicity m = 1 - 6
Definition at line 33 of file TorsionAngleM6.h.
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inline |
Definition at line 35 of file TorsionAngleM6.h.
ForceFields::CrystalFF::TorsionAngleContribM6::TorsionAngleContribM6 | ( | ForceFields::ForceField * | owner, |
unsigned int | idx1, | ||
unsigned int | idx2, | ||
unsigned int | idx3, | ||
unsigned int | idx4, | ||
std::vector< double > | V, | ||
std::vector< int > | signs | ||
) |
Constructor.
The torsion is between atom1 - atom2 - atom3 - atom4 (i.e the angle between bond atom1-atom2 and bond atom3-atom4 while looking down bond atom2-atom3)
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 |
V | list of 6 force constants |
signs | list of 6 signs (+1 or -1) |
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inlinevirtual |
return a copy
Implements ForceFields::ForceFieldContrib.
Definition at line 56 of file TorsionAngleM6.h.
References ForceFields::CrystalFF::calcTorsionEnergyM6(), and RDKIT_FORCEFIELDHELPERS_EXPORT.
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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.