FourthDimContrib.h
Go to the documentation of this file.
//
// Created by Santosh Putta, Nov 2006
//
#ifndef __RD_FOURTHDIMCONTRIB_H__
#define __RD_FOURTHDIMCONTRIB_H__
#include <RDGeneral/Invariant.h>
#include <ForceField/Contrib.h>
#include <ForceField/ForceField.h>
namespace DistGeom {
//! A term used in penalizing chirality violations
//!
class FourthDimContrib : public ForceFields::ForceFieldContrib {
public:
FourthDimContrib() : d_idx(0), d_weight(0.0) {};
//! Constructor
/*!
\param owner pointer to the owning ForceField
\param idx the index of the atom to be considered
\param weight (optional) the weight to be used for this contrib
*/
FourthDimContrib(ForceFields::ForceField *owner,unsigned int idx,
double weight) : d_idx(idx), d_weight(weight) {
PRECONDITION(owner,"bad force field");
PRECONDITION(owner->dimension()==4,"force field has wrong dimension");
dp_forceField=owner;
};
//! return the contribution of this contrib to the energy of a given state
double getEnergy(double *pos) const {
PRECONDITION(dp_forceField,"no owner");
PRECONDITION(dp_forceField->dimension()==4,"force field has wrong dimension");
PRECONDITION(pos,"bad vector");
unsigned int pid = d_idx*dp_forceField->dimension() + 3;
return d_weight*pos[pid]*pos[pid];
}
//! calculate the contribution of this contrib to the gradient at a given state
void getGrad(double *pos, double *grad) const {
PRECONDITION(dp_forceField,"no owner");
PRECONDITION(dp_forceField->dimension()==4,"force field has wrong dimension");
PRECONDITION(pos,"bad vector");
unsigned int pid = d_idx*dp_forceField->dimension() + 3;
grad[pid] += d_weight*pos[pid];
}
virtual FourthDimContrib *copy() const { return new FourthDimContrib(*this); };
private:
unsigned int d_idx;
double d_weight;
};
}
#endif
Invariant.h
DistGeom
Definition: BoundsMatrix.h:19
ForceField.h
ForceFields::ForceFieldContrib
abstract base class for contributions to ForceFields
Definition: Contrib.h:17
ForceFields::ForceFieldContrib::dp_forceField
ForceField * dp_forceField
our owning ForceField
Definition: Contrib.h:34
DistGeom::FourthDimContrib::FourthDimContrib
FourthDimContrib(ForceFields::ForceField *owner, unsigned int idx, double weight)
Constructor.
Definition: FourthDimContrib.h:25
DistGeom::FourthDimContrib::getGrad
void getGrad(double *pos, double *grad) const
calculate the contribution of this contrib to the gradient at a given state
Definition: FourthDimContrib.h:42
Contrib.h
DistGeom::FourthDimContrib::FourthDimContrib
FourthDimContrib()
Definition: FourthDimContrib.h:16
DistGeom::FourthDimContrib::getEnergy
double getEnergy(double *pos) const
return the contribution of this contrib to the energy of a given state
Definition: FourthDimContrib.h:33
DistGeom::FourthDimContrib
Definition: FourthDimContrib.h:14
DistGeom::FourthDimContrib::copy
virtual FourthDimContrib * copy() const
return a copy
Definition: FourthDimContrib.h:49
PRECONDITION
#define PRECONDITION(expr, mess)
Definition: Invariant.h:119
ForceFields::ForceField::dimension
unsigned int dimension() const
returns the dimension of the forcefield
Definition: ForceField.h:176
ForceFields::ForceField
A class to store forcefields and handle minimization.
Definition: ForceField.h:56