The inversion term for the Universal Force Field.
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#include <Inversion.h>
The inversion term for the Universal Force Field.
Definition at line 22 of file Inversion.h.
◆ InversionContrib() [1/2]
ForceFields::UFF::InversionContrib::InversionContrib |
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inline |
◆ InversionContrib() [2/2]
ForceFields::UFF::InversionContrib::InversionContrib |
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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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int | at2AtomicNum, |
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bool | isCBoundToO, |
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double | oobForceScalingFactor = 1.0 ) |
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 |
at2AtomicNum | atomic number for atom 2 |
isCBoundToO | boolean flag; true if atom 2 is sp2 carbon bound to sp2 oxygen |
◆ copy()
◆ getEnergy()
double ForceFields::UFF::InversionContrib::getEnergy |
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double * | pos | ) |
const |
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overridevirtual |
◆ getGrad()
void ForceFields::UFF::InversionContrib::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: