OBRotorRules Class Reference

Database of default hybridization torsional rules and SMARTS-defined OBRotorRule objects. More...

#include <openbabel/rotor.h>

Inheritance diagram for OBRotorRules:

List of all members.

Public Member Functions
	OBRotorRules ()
	~OBRotorRules ()
void	ParseLine (const char *)
size_t	GetSize ()
void	SetFilename (std::string &s)
void	GetRotorIncrements (OBMol &mol, OBBond *bond, int refs[4], std::vector< double > &vals, double &delta)
void	Quiet ()
void	Init ()
void	SetReadDirectory (char *dir)
void	SetEnvironmentVariable (char *var)
Protected Attributes
bool	_init
const char *	_dataptr
std::string	_filename
std::string	_dir
std::string	_subdir
std::string	_envvar

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Detailed Description

Database of default hybridization torsional rules and SMARTS-defined OBRotorRule objects.

Use to automatically evaluate potentially rotatable bonds to generate lists of dihedral angles to consider. e.g., rotamer/conformer energy calculations

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Constructor & Destructor Documentation

OBRotorRules

(

)

~OBRotorRules

(

)

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Member Function Documentation

void ParseLine

(

const char *

)

[virtual]

Specified by particular table classes (parses an individual data line)

Reimplemented from OBGlobalDataBase.

size_t GetSize

(

)

[inline, virtual]

Returns:

the number of rotor rules

Reimplemented from OBGlobalDataBase.

void SetFilename

(

std::string &

s )

[inline]

Set the filename to be used for the database. Default = torlib.txt.

void GetRotorIncrements	(	OBMol &	mol,
		OBBond *	bond,
		int	refs[4],
		std::vector< double > &	vals,
		double &	delta
	)

Determine the torsional angles to evaluate based on the database

Parameters:

mol	molecule to evaluate
bond	rotatable bond to evaluate
refs	set to be the atom indexes (in mol) of the dihedral angle
vals	set to be the list of angles to evaluate (in radians)
delta	potential dihedral angle steps (in degrees)

void Quiet

(

)

[inline]

Turn off debugging output from GetRotorIncrements()

void Init

(

)

[inherited]

Read in the data file, falling back as needed.

void SetReadDirectory

(

char *

dir )

[inline, inherited]

Set the directory before calling Init()

void SetEnvironmentVariable

(

char *

var )

[inline, inherited]

Set the environment variable to use before calling Init()

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Member Data Documentation

bool _init [protected, inherited]

Whether the data been read already.

const char* _dataptr [protected, inherited]

Default data table if file is unreadable.

std::string _filename [protected, inherited]

File to search for.

std::string _dir [protected, inherited]

Data directory for file if _envvar fails.

std::string _subdir [protected, inherited]

Subdirectory (if using environment variable)

std::string _envvar [protected, inherited]

Environment variable to check first.

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

• rotor.h
• rotor.cpp