BALL::Conformation Class Reference

#include <BALL/DOCKING/COMMON/conformation.h>

Public Member Functions
	Conformation ()
	Conformation (AtomContainer *parent, AtomContainer *conformation_molecule)
	Conformation (const Conformation &conf)
virtual	~Conformation ()
bool	operator== (const Conformation &conf)
bool	operator!= (const Conformation &conf)
void	applyConformation (AtomContainer &ac) const
const HashMap< Size, Vector3 > *	getAtomPositions ()
void	setAtomPositions (const AtomContainer *parent, const HashMap< Size, Vector3 > &pos)
const AtomContainer *	getParent ()
void	setParent (AtomContainer *parent)
String	getId ()
bool	checkID (String &hash)
void	setID (String &hash)
void	addProperty (const String &name, const String &value)
const std::vector< std::pair < String, String > > *	getProperties ()
Size	getNoOfAtoms () const

Static Public Member Functions
static void	generateHash (const AtomContainer *mol, String &hash)

Detailed Description

Conformation class.

This class represents conformations of a molecule by simply storing the atom positions (Vector3) of all atoms that deviate significantly from the resp. atom positions of the base conformation ( = parent molecule). Stored conformations can be applied to the parent molecule to reconstruct the conformer of the molecule.

Definition at line 24 of file conformation.h.

Constructor & Destructor Documentation

BALL::Conformation::Conformation

(

)

BALL::Conformation::Conformation	(	AtomContainer *	parent,
		AtomContainer *	conformation_molecule
	)

BALL::Conformation::Conformation

(

const Conformation &

conf

)

virtual BALL::Conformation::~Conformation ( )

virtual

Member Function Documentation

void BALL::Conformation::addProperty	(	const String &	name,
		const String &	value
	)

Add a property to this Conformation. The stored properties are assigned to an AtomContainer when applyConformation() is used.

Parameters

name	the name of the property to be added
value	the value of the property to be added

void BALL::Conformation::applyConformation

(

AtomContainer &

ac

)

const

Apply the conformation of the supplied AtomContainer.

Parameters

reference

to AtomContainer

bool BALL::Conformation::checkID

(

String &

hash

)

Check whether the hashkey of this Conformation matches the specified key. This function can thus be used to search for file corruptions.

static void BALL::Conformation::generateHash ( const AtomContainer *  mol, String &  hash  )

static

Generate a Sha1-hash for the given molecule

const HashMap<Size, Vector3>* BALL::Conformation::getAtomPositions

(

)

Get the list of all atom positions.

Returns

vector of atom positions

String BALL::Conformation::getId

(

)

Get the ID of the Conformation

Returns

ID of Conformation

Size BALL::Conformation::getNoOfAtoms

(

)

const

const AtomContainer* BALL::Conformation::getParent

(

)

const std::vector<std::pair<String, String> >* BALL::Conformation::getProperties

(

)

bool BALL::Conformation::operator!=

(

const Conformation &

conf

)

Check whether this conformation is unequal to the given Conformation.
If at least one atom-position of this Conformation deviates more than 1e-02 from the resp. position in the given Conformation, or the conformations have an unequal number of atoms, true is returned. Else, false is returned.

bool BALL::Conformation::operator==

(

const Conformation &

conf

)

Check whether this conformation is equal to the given Conformation.
If at least one atom-position of this Conformation deviates more than 1e-02 from the resp. position in the given Conformation, or the conformations have an unequal number of atoms, false is returned. Else, true is returned.

void BALL::Conformation::setAtomPositions	(	const AtomContainer *	parent,
		const HashMap< Size, Vector3 > &	pos
	)

Set the list of atom positions.

Parameters

HashMap

of atom-indices and atom positions

void BALL::Conformation::setID

(

String &

hash

)

void BALL::Conformation::setParent

(

AtomContainer *

parent

)