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include
BALL
DOCKING
COMMON
conformation.h
Go to the documentation of this file.
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// -*- Mode: C++; tab-width: 2; -*-
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// vi: set ts=2:
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//
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#ifndef BALL_DOCKING_COMMON_CONFORMATION_H
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#define BALL_DOCKING_COMMON_CONFORMATION_H
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#include <
BALL/KERNEL/atomContainer.h
>
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#include <
BALL/CONCEPT/property.h
>
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#include <QtCore/QCryptographicHash>
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namespace
BALL
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{
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class
BALL_EXPORT
Conformation
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{
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public
:
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/* Default Constructor.
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*/
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Conformation
();
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/* Constructor.
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@param pointer to AtomContainer
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*/
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Conformation
(
AtomContainer
* parent,
AtomContainer
* conformation_molecule);
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/* Copy Constructor.
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*/
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Conformation
(
const
Conformation
& conf);
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/* Destructor.
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*/
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virtual
~
Conformation
();
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static
void
generateHash(
const
AtomContainer
* mol,
String
& hash);
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bool
operator == (
const
Conformation
& conf);
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bool
operator != (
const
Conformation
& conf);
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void
applyConformation(
AtomContainer
& ac)
const
;
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const
HashMap<Size, Vector3>
* getAtomPositions();
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void
setAtomPositions(
const
AtomContainer
* parent,
const
HashMap<Size, Vector3>
& pos);
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const
AtomContainer
* getParent();
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void
setParent(
AtomContainer
* parent);
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String
getId();
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bool
checkID(
String
& hash);
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void
setID(
String
& hash);
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void
addProperty(
const
String
& name,
const
String
& value);
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const
std::vector<std::pair<String, String> >* getProperties();
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Size
getNoOfAtoms()
const
;
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private
:
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void
takeConformation(
const
AtomContainer
* parent,
AtomContainer
* ac);
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void
takeConformation(
const
AtomContainer
& parent,
const
AtomContainer
& ac);
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static
String
doubleToString(
const
double
& value);
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void
generateHash(
const
AtomContainer
* mol,
const
HashMap<Size, Vector3>
& positions,
String
& hash);
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String
id_;
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const
AtomContainer
* source_;
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Size
number_of_atoms_;
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HashMap<Size, Vector3>
atom_positions_;
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std::vector<std::pair<String, String> > properties_;
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};
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}
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#endif // BALL_DOCKING_COMMON_CONFORMATION_H
BALL::String
Definition:
string.h:61
BALL::Conformation
Definition:
conformation.h:24
property.h
BALL::AtomContainer
Definition:
atomContainer.h:29
atomContainer.h
BALL_SIZE_TYPE
BALL::HashMap
HashMap class based on the STL map (containing serveral convenience functions)
Definition:
hashMap.h:73
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
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