RDKit
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UFF/DistanceConstraint.h
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//
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// Copyright (C) 2013 Paolo Tosco
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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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#include <
RDGeneral/export.h
>
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#ifndef __RD_UFFDISTANCECONSTRAINT_H__
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#define __RD_UFFDISTANCECONSTRAINT_H__
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#include <iostream>
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#include <
ForceField/Contrib.h
>
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namespace
ForceFields
{
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namespace
UFF {
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//! A distance range constraint modelled after a BondStretchContrib
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class
RDKIT_FORCEFIELD_EXPORT
DistanceConstraintContrib
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:
public
ForceFieldContrib
{
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public
:
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DistanceConstraintContrib
() : d_end1Idx(-1), d_end2Idx(-1){};
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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 minLen minimum distance
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\param maxLen maximum distance
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\param forceConst force Constant
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*/
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DistanceConstraintContrib
(
ForceField
*owner,
unsigned
int
idx1,
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unsigned
int
idx2,
double
minLen,
double
maxLen,
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double
forceConst);
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DistanceConstraintContrib
(
ForceField
*owner,
unsigned
int
idx1,
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unsigned
int
idx2,
bool
relative,
double
minLen,
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double
maxLen,
double
forceConst);
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~DistanceConstraintContrib
() {
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// std::cerr << " ==== Destroy constraint " << d_end1Idx << " " << d_end2Idx
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// << std::endl;
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}
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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
DistanceConstraintContrib
*
copy
()
const
{
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return
new
DistanceConstraintContrib
(*
this
);
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};
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private
:
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int
d_end1Idx, d_end2Idx;
//!< indices of end points
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double
d_minLen, d_maxLen;
//!< rest length of the bond
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double
d_forceConstant;
//!< force constant of the bond
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};
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}
// namespace UFF
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}
// namespace ForceFields
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#endif
ForceFields::UFF::DistanceConstraintContrib::copy
virtual DistanceConstraintContrib * copy() const
return a copy
Definition:
UFF/DistanceConstraint.h:50
ForceFields::UFF::DistanceConstraintContrib::~DistanceConstraintContrib
~DistanceConstraintContrib()
Definition:
UFF/DistanceConstraint.h:43
ForceFields::UFF::DistanceConstraintContrib
A distance range constraint modelled after a BondStretchContrib.
Definition:
UFF/DistanceConstraint.h:22
ForceFields::ForceField
A class to store forcefields and handle minimization.
Definition:
ForceField.h:79
ForceFields::UFF::DistanceConstraintContrib::DistanceConstraintContrib
DistanceConstraintContrib()
Definition:
UFF/DistanceConstraint.h:25
ForceFields::ForceFieldContrib
abstract base class for contributions to ForceFields
Definition:
Contrib.h:18
RDKIT_FORCEFIELD_EXPORT
#define RDKIT_FORCEFIELD_EXPORT
Definition:
export.h:255
ForceFields
Definition:
TorsionAngleM6.h:24
Contrib.h
export.h
ForceField
UFF
DistanceConstraint.h
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