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DistViolationContrib.h
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//
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// Copyright (C) 2004-2006 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#ifndef __RD_DISTVIOLATIONCONTRIB_H__
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#define __RD_DISTVIOLATIONCONTRIB_H__
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#include <
ForceField/Contrib.h
>
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namespace
DistGeom
{
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//! A term to capture the violation of the upper and lower bounds by
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//! distance between two points
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class
DistViolationContrib
:
public
ForceFields::ForceFieldContrib
{
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public
:
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DistViolationContrib
()
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: d_end1Idx(0), d_end2Idx(0), d_ub(1000.0), d_lb(0.0), d_weight(1.0){};
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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 idx1 index of end1 in the ForceField's positions
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\param idx2 index of end2 in the ForceField's positions
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\param ub Upper bound on the distance
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\param lb Lower bound on the distance
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\param weight optional weight for this contribution
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*/
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DistViolationContrib
(
ForceFields::ForceField
*owner,
unsigned
int
idx1,
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unsigned
int
idx2,
double
ub,
double
lb,
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double
weight = 1.0);
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double
getEnergy
(
double
*pos)
const
;
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void
getGrad
(
double
*pos,
double
*grad)
const
;
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virtual
DistViolationContrib
*
copy
()
const
{
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return
new
DistViolationContrib
(*
this
);
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};
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private
:
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unsigned
int
d_end1Idx, d_end2Idx;
//!< indices of end points
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double
d_ub;
//!< upper bound on the distance between d_end1Idx,d_end2Idx
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double
d_lb;
//!< lower bound on the distance between d_end1Idx,d_end2Idx
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double
d_weight;
//!< used to adjust relative contribution weights
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};
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}
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#endif
DistGeom::DistViolationContrib
Definition:
DistViolationContrib.h:18
DistGeom
Definition:
BoundsMatrix.h:19
DistGeom::DistViolationContrib::copy
virtual DistViolationContrib * copy() const
return a copy
Definition:
DistViolationContrib.h:39
ForceFields::ForceFieldContrib
abstract base class for contributions to ForceFields
Definition:
Contrib.h:17
DistGeom::DistViolationContrib::getGrad
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position
DistGeom::DistViolationContrib::DistViolationContrib
DistViolationContrib()
Definition:
DistViolationContrib.h:20
Contrib.h
DistGeom::DistViolationContrib::getEnergy
double getEnergy(double *pos) const
returns our contribution to the energy of a position
ForceFields::ForceField
A class to store forcefields and handle minimization.
Definition:
ForceField.h:57
DistGeom
DistViolationContrib.h
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