mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-07 22:44:25 +08:00
57 lines
1.8 KiB
C++
57 lines
1.8 KiB
C++
//
|
|
// 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];
|
|
}
|
|
private:
|
|
unsigned int d_idx;
|
|
double d_weight;
|
|
};
|
|
}
|
|
|
|
#endif
|
|
|