OBRotamerList Class Reference

Supports a set of rotomer coordinate sets for some number of potentially rotatable bonds. More...

#include <rotamer.h>

Inheritance diagram for OBRotamerList:

[legend]List of all members.

Public Member Functions
	OBRotamerList ()
	~OBRotamerList ()
void	Setup (OBMol &, OBRotorList &)
void	Setup (OBMol &, unsigned char *, int)
unsigned int	NumRotors () const
	Returns: the number of rotatable bonds considered
unsigned int	NumRotamers () const
	Returns: the number of rotamer (conformation) coordinate sets
void	AddRotamer (double *)
void	AddRotamer (int *arr)
void	AddRotamer (unsigned char *arr)
void	AddRotamers (unsigned char *, int)
void	GetReferenceArray (unsigned char *)
void	ExpandConformerList (OBMol &, std::vector< double * > &)
std::vector< unsigned char * >::iterator	BeginRotamer ()
std::vector< unsigned char * >::iterator	EndRotamer ()
std::vector< double * >	CreateConformerList (OBMol &mol)
	Create a conformer list using the internal base set of coordinates.
void	SetBaseCoordinateSets (OBMol &mol)
void	SetBaseCoordinateSets (std::vector< double * > bc, unsigned int N)
	Copies the coordinates in bc, NOT the pointers, into the object.
unsigned int	NumBaseCoordinateSets () const
double *	GetBaseCoordinateSet (unsigned int i)
	Get a pointer to a specific base pointer.
unsigned int	NumAtoms () const
void	SetAttribute (const std::string &v)
virtual const std::string &	GetAttribute () const
unsigned int	GetDataType () const
Protected Attributes
std::string	_attr
	attribute tag (e.g., "UnitCell", "Comment" or "Author")
unsigned int	_type
	attribute type -- declared for each subclass

---

Detailed Description

Supports a set of rotomer coordinate sets for some number of potentially rotatable bonds.

---

Constructor & Destructor Documentation

OBRotamerList

(

)

[inline]

~OBRotamerList

(

)

---

Member Function Documentation

void Setup	(	OBMol &	,
		OBRotorList &
	)

void Setup	(	OBMol &	,
		unsigned char *	,
		int
	)

unsigned int NumRotors

(

)

const [inline]

Returns:

the number of rotatable bonds considered

unsigned int NumRotamers

(

)

const [inline]

Returns:

the number of rotamer (conformation) coordinate sets

void AddRotamer

(

double *

)

void AddRotamer

(

int *

arr

)

void AddRotamer

(

unsigned char *

arr

)

void AddRotamers	(	unsigned char *	,
		int
	)

void GetReferenceArray

(

unsigned char *

)

void ExpandConformerList	(	OBMol &	,
		std::vector< double * > &
	)

std::vector<unsigned char*>::iterator BeginRotamer

(

)

[inline]

std::vector<unsigned char*>::iterator EndRotamer

(

)

[inline]

vector< double * > CreateConformerList

(

OBMol &

mol

)

Create a conformer list using the internal base set of coordinates.

void SetBaseCoordinateSets

(

OBMol &

mol

)

[inline]

Copies the mol's conformers (the coordinates, NOT the pointers) into the object as base coordinates

void SetBaseCoordinateSets	(	std::vector< double * >	bc,
		unsigned int	N
	)

Copies the coordinates in bc, NOT the pointers, into the object.

unsigned int NumBaseCoordinateSets

(

)

const [inline]

double* GetBaseCoordinateSet

(

unsigned int

i

)

[inline]

Get a pointer to a specific base pointer.

unsigned int NumAtoms

(

)

const [inline]

void SetAttribute

(

const std::string &

v

)

[inline, inherited]

virtual const std::string& GetAttribute

(

)

const [inline, virtual, inherited]

unsigned int GetDataType

(

)

const [inline, inherited]

---

Member Data Documentation

std::string _attr [protected, inherited]

attribute tag (e.g., "UnitCell", "Comment" or "Author")

unsigned int _type [protected, inherited]

attribute type -- declared for each subclass

---

The documentation for this class was generated from the following files:

• rotamer.h
• rotamer.cpp

---

This file is part of the documentation for Open Babel, version 2.0.2.

Documentation copyright © 1998-2005, the Open Babel Developers.
Open Babel is hosted by:
Generated on Thu Nov 30 20:18:12 2006 by  1.5.1.