RDKit
Open-source cheminformatics and machine learning.
Contrib.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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#include <
RDGeneral/export.h
>
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#ifndef __RD_FFCONTRIB_H__
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#define __RD_FFCONTRIB_H__
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namespace
ForceFields
{
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class
ForceField;
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//! abstract base class for contributions to ForceFields
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class
RDKIT_FORCEFIELD_EXPORT
ForceFieldContrib
{
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public
:
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friend
class
ForceField
;
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ForceFieldContrib
() : dp_forceField(0){};
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ForceFieldContrib
(
ForceFields::ForceField
*owner) : dp_forceField(owner){};
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virtual
~ForceFieldContrib
(){};
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//! returns our contribution to the energy of a position
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virtual
double
getEnergy(
double
*pos)
const
= 0;
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//! calculates our contribution to the gradients of a position
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virtual
void
getGrad(
double
*pos,
double
*grad)
const
= 0;
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//! return a copy
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virtual
ForceFieldContrib
*copy()
const
= 0;
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protected
:
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ForceField
*
dp_forceField
;
//!< our owning ForceField
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};
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}
// namespace ForceFields
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#endif
ForceFields::ForceFieldContrib::~ForceFieldContrib
virtual ~ForceFieldContrib()
Definition:
Contrib.h:24
ForceFields::ForceFieldContrib::ForceFieldContrib
ForceFieldContrib()
Definition:
Contrib.h:22
ForceFields::ForceField
A class to store forcefields and handle minimization.
Definition:
ForceField.h:79
ForceFields::ForceFieldContrib::dp_forceField
ForceField * dp_forceField
our owning ForceField
Definition:
Contrib.h:36
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
ForceFields::ForceFieldContrib::ForceFieldContrib
ForceFieldContrib(ForceFields::ForceField *owner)
Definition:
Contrib.h:23
export.h
ForceField
Contrib.h
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