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66 lines
2.0 KiB
C++
66 lines
2.0 KiB
C++
//
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// Created by Santosh Putta, Nov 2006
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//
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#include <RDGeneral/export.h>
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#ifndef __RD_FOURTHDIMCONTRIB_H__
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#define __RD_FOURTHDIMCONTRIB_H__
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#include <RDGeneral/Invariant.h>
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#include <ForceField/Contrib.h>
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#include <ForceField/ForceField.h>
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namespace DistGeom {
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//! A term used in penalizing chirality violations
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//!
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class RDKIT_DISTGEOMETRY_EXPORT FourthDimContrib
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: public ForceFields::ForceFieldContrib {
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public:
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FourthDimContrib() : d_idx(0), d_weight(0.0){};
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//! Constructor
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/*!
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\param owner pointer to the owning ForceField
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\param idx the index of the atom to be considered
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\param weight (optional) the weight to be used for this contrib
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*/
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FourthDimContrib(ForceFields::ForceField *owner, unsigned int idx,
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double weight)
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: d_idx(idx), d_weight(weight) {
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PRECONDITION(owner, "bad force field");
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PRECONDITION(owner->dimension() == 4, "force field has wrong dimension");
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dp_forceField = owner;
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};
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//! return the contribution of this contrib to the energy of a given state
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double getEnergy(double *pos) const {
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PRECONDITION(dp_forceField, "no owner");
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PRECONDITION(dp_forceField->dimension() == 4,
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"force field has wrong dimension");
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PRECONDITION(pos, "bad vector");
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unsigned int pid = d_idx * dp_forceField->dimension() + 3;
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return d_weight * pos[pid] * pos[pid];
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}
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//! calculate the contribution of this contrib to the gradient at a given
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// state
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void getGrad(double *pos, double *grad) const {
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PRECONDITION(dp_forceField, "no owner");
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PRECONDITION(dp_forceField->dimension() == 4,
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"force field has wrong dimension");
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PRECONDITION(pos, "bad vector");
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unsigned int pid = d_idx * dp_forceField->dimension() + 3;
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grad[pid] += d_weight * pos[pid];
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}
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virtual FourthDimContrib *copy() const {
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return new FourthDimContrib(*this);
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};
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private:
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unsigned int d_idx;
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double d_weight;
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};
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} // namespace DistGeom
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#endif
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