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ChiralSet.h
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//
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// Copyright (C) 2004-2008 Greg Landrum and 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_CHIRAL_SET_H__
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#define __RD_CHIRAL_SET_H__
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#include <
RDGeneral/Invariant.h
>
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#include <boost/smart_ptr.hpp>
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#include <vector>
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namespace
DistGeom
{
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/*! \brief Class used to store a quartet of points and chiral volume bounds on
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*them
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*
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*/
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class
RDKIT_DISTGEOMETRY_EXPORT
ChiralSet
{
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public
:
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unsigned
int
d_idx0
;
// the centroid
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unsigned
int
d_idx1
;
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unsigned
int
d_idx2
;
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unsigned
int
d_idx3
;
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unsigned
int
d_idx4
;
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double
d_volumeLowerBound
;
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double
d_volumeUpperBound
;
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ChiralSet
(
unsigned
int
pid0,
unsigned
int
pid1,
unsigned
int
pid2,
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unsigned
int
pid3,
unsigned
int
pid4,
double
lowerVolBound,
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double
upperVolBound)
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: d_idx0(pid0),
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d_idx1(pid1),
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d_idx2(pid2),
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d_idx3(pid3),
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d_idx4(pid4),
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d_volumeLowerBound(lowerVolBound),
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d_volumeUpperBound(upperVolBound) {
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CHECK_INVARIANT
(lowerVolBound <= upperVolBound,
"Inconsistent bounds\n"
);
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d_volumeLowerBound = lowerVolBound;
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d_volumeUpperBound = upperVolBound;
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}
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inline
double
getUpperVolumeBound
()
const
{
return
d_volumeUpperBound; }
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inline
double
getLowerVolumeBound
()
const
{
return
d_volumeLowerBound; }
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};
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typedef
boost::shared_ptr<ChiralSet>
ChiralSetPtr
;
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typedef
std::vector<ChiralSetPtr>
VECT_CHIRALSET
;
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}
// namespace DistGeom
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#endif
RDKIT_DISTGEOMETRY_EXPORT
#define RDKIT_DISTGEOMETRY_EXPORT
Definition:
export.h:164
CHECK_INVARIANT
#define CHECK_INVARIANT(expr, mess)
Definition:
Invariant.h:101
DistGeom::ChiralSetPtr
boost::shared_ptr< ChiralSet > ChiralSetPtr
Definition:
ChiralSet.h:54
DistGeom::ChiralSet::d_idx4
unsigned int d_idx4
Definition:
ChiralSet.h:30
DistGeom::ChiralSet::d_idx0
unsigned int d_idx0
Definition:
ChiralSet.h:26
Invariant.h
DistGeom::ChiralSet::d_idx3
unsigned int d_idx3
Definition:
ChiralSet.h:29
DistGeom::ChiralSet::d_idx1
unsigned int d_idx1
Definition:
ChiralSet.h:27
DistGeom::ChiralSet::ChiralSet
ChiralSet(unsigned int pid0, unsigned int pid1, unsigned int pid2, unsigned int pid3, unsigned int pid4, double lowerVolBound, double upperVolBound)
Definition:
ChiralSet.h:34
DistGeom::ChiralSet::getLowerVolumeBound
double getLowerVolumeBound() const
Definition:
ChiralSet.h:51
DistGeom
Definition:
BoundsMatrix.h:20
DistGeom::ChiralSet::d_volumeLowerBound
double d_volumeLowerBound
Definition:
ChiralSet.h:31
DistGeom::ChiralSet
Class used to store a quartet of points and chiral volume bounds on them.
Definition:
ChiralSet.h:24
DistGeom::VECT_CHIRALSET
std::vector< ChiralSetPtr > VECT_CHIRALSET
Definition:
ChiralSet.h:55
DistGeom::ChiralSet::d_idx2
unsigned int d_idx2
Definition:
ChiralSet.h:28
DistGeom::ChiralSet::getUpperVolumeBound
double getUpperVolumeBound() const
Definition:
ChiralSet.h:49
DistGeom::ChiralSet::d_volumeUpperBound
double d_volumeUpperBound
Definition:
ChiralSet.h:32
export.h
DistGeom
ChiralSet.h
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