DistGeom::ChiralViolationContrib Class Reference
#include <ChiralViolationContrib.h>
Inheritance diagram for DistGeom::ChiralViolationContrib:
Public Member Functions | |
| ChiralViolationContrib () | |
| ChiralViolationContrib (ForceFields::ForceField *owner, const ChiralSet *cset, double weight=1.0) | |
| Constructor. | |
| double | getEnergy (double *pos) const |
| return the contribution of this contrib to the energy of a given state | |
| void | getGrad (double *pos, double *grad) const |
| calculate the contribution of this contrib to the gradient at a given state | |
Detailed Description
A term to capture the violation of chirality at an atom centerDefinition at line 14 of file ChiralViolationContrib.h.
Constructor & Destructor Documentation
| DistGeom::ChiralViolationContrib::ChiralViolationContrib | ( | ) | [inline] |
Definition at line 16 of file ChiralViolationContrib.h.
| DistGeom::ChiralViolationContrib::ChiralViolationContrib | ( | ForceFields::ForceField * | owner, | |
| const ChiralSet * | cset, | |||
| double | weight = 1.0 | |||
| ) |
Constructor.
- Parameters:
-
owner pointer to the owning forcefield cset a chiral set containing the four chiral atom ids (in sequence) and the upper and lower limits on the signed chiral volume weight (optional) the weight to be used for this contrib
Member Function Documentation
| double DistGeom::ChiralViolationContrib::getEnergy | ( | double * | pos | ) | const [virtual] |
return the contribution of this contrib to the energy of a given state
Implements ForceFields::ForceFieldContrib.
| void DistGeom::ChiralViolationContrib::getGrad | ( | double * | pos, | |
| double * | grad | |||
| ) | const [virtual] |
calculate the contribution of this contrib to the gradient at a given state
Implements ForceFields::ForceFieldContrib.
The documentation for this class was generated from the following file:
