DistGeom::DistViolationContrib Class Reference
#include <DistViolationContrib.h>
Inheritance diagram for DistGeom::DistViolationContrib:
Public Member Functions | |
| DistViolationContrib () | |
| DistViolationContrib (ForceFields::ForceField *owner, unsigned int idx1, unsigned int idx2, double ub, double lb, double weight=1.0) | |
| Constructor. | |
| double | getEnergy (double *pos) const |
| returns our contribution to the energy of a position | |
| void | getGrad (double *pos, double *grad) const |
| calculates our contribution to the gradients of a position | |
Detailed Description
A term to capture the violation of the upper and lower bounds by distance between two points
Definition at line 14 of file DistViolationContrib.h.
Constructor & Destructor Documentation
| DistGeom::DistViolationContrib::DistViolationContrib | ( | ) | [inline] |
Definition at line 16 of file DistViolationContrib.h.
| DistGeom::DistViolationContrib::DistViolationContrib | ( | ForceFields::ForceField * | owner, | |
| unsigned int | idx1, | |||
| unsigned int | idx2, | |||
| double | ub, | |||
| double | lb, | |||
| double | weight = 1.0 | |||
| ) |
Constructor.
- Parameters:
-
owner pointer to the owning ForceField idx1 index of end1 in the ForceField's positions idx2 index of end2 in the ForceField's positions ub Upper bound on the distance lb Lower bound on the distance weight optional weight for this contribution
Member Function Documentation
| double DistGeom::DistViolationContrib::getEnergy | ( | double * | pos | ) | const [virtual] |
returns our contribution to the energy of a position
Implements ForceFields::ForceFieldContrib.
| void DistGeom::DistViolationContrib::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:
