RDKit: ForceFields::UFF::InversionContrib Class Reference

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ForceFields::UFF::InversionContrib Class Reference

The inversion term for the Universal Force Field. More...

`#include <Inversion.h>`

Inheritance diagram for ForceFields::UFF::InversionContrib:

## Public Member Functions
| InversionContrib ()
| InversionContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, int at2AtomicNum, bool isCBoundToO)
| 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...
Public Member Functions inherited from ForceFields::ForceFieldContrib
| ForceFieldContrib ()
| ForceFieldContrib (ForceFields::ForceField *owner)
virtual | ~ForceFieldContrib ()

## Additional Inherited Members
Protected Attributes inherited from ForceFields::ForceFieldContrib
ForceField * | dp_forceField
| our owning ForceField More...

## Detailed Description

The inversion term for the Universal Force Field.

Definition at line 23 of file Inversion.h.

## Constructor & Destructor Documentation

ForceFields::UFF::InversionContrib::InversionContrib | ( |  | ) |
| inline

Definition at line 25 of file Inversion.h.

Referenced by copy().

ForceFields::UFF::InversionContrib::InversionContrib | ( | ForceField * | owner,
|  | unsigned int | idx1,
|  | unsigned int | idx2,
|  | unsigned int | idx3,
|  | unsigned int | idx4,
|  | int | at2AtomicNum,
|  | bool | isCBoundToO
| ) |  |

Constructor.

Parameters

  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

## Member Function Documentation

virtual InversionContrib* ForceFields::UFF::InversionContrib::copy | ( |  | ) | const
| inlinevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 45 of file Inversion.h.

References InversionContrib().

double ForceFields::UFF::InversionContrib::getEnergy | ( | double * | pos | ) | const
| virtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

void ForceFields::UFF::InversionContrib::getGrad | ( | double * | pos,
|  | double * | grad
| ) |  | const
| virtual

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

The documentation for this class was generated from the following file:

- Inversion.h