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RDKit
Open-source cheminformatics and machine learning.
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The inversion term for the Universal Force Field. More...
#include <Inversion.h>
Public Member Functions | |
InversionContrib () | |
InversionContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, int at2AtomicNum, bool isCBoundToO, double oobForceScalingFactor=1.0) | |
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 InversionContrib * | 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 inversion term for the Universal Force Field.
Definition at line 24 of file Inversion.h.
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inline |
Definition at line 26 of file Inversion.h.
ForceFields::UFF::InversionContrib::InversionContrib | ( | ForceField * | owner, |
unsigned int | idx1, | ||
unsigned int | idx2, | ||
unsigned int | idx3, | ||
unsigned int | idx4, | ||
int | at2AtomicNum, | ||
bool | isCBoundToO, | ||
double | oobForceScalingFactor = 1.0 |
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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 |
at2AtomicNum | atomic number for atom 2 |
isCBoundToO | boolean flag; true if atom 2 is sp2 carbon bound to sp2 oxygen |
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inlinevirtual |
return a copy
Implements ForceFields::ForceFieldContrib.
Definition at line 46 of file Inversion.h.
References ForceFields::UFF::Utils::calcInversionCoefficientsAndForceConstant(), ForceFields::UFF::Utils::calculateCosY(), and RDKIT_FORCEFIELD_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.