OBRotorRules Class Reference

#include <openbabel/rotor.h>

Inheritance diagram for OBRotorRules:

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

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

Constructor & Destructor Documentation

OBRotorRules()

OBRotorRules

(

)

~OBRotorRules()

~OBRotorRules

(

)

Member Function Documentation

ParseLine()

void ParseLine ( const char *  )

virtual

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

Reimplemented from OBGlobalDataBase.

GetSize()

size_t GetSize ( )

inlinevirtual

Returns

the number of rotor rules

Reimplemented from OBGlobalDataBase.

SetFilename()

void SetFilename ( std::string &  s )

inline

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

Referenced by OBRotorList::Init().

GetRotorIncrements()

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)

Quiet()

void Quiet ( )

inline

Turn off debugging output from GetRotorIncrements()

Referenced by OBRotorList::SetQuiet().

Init()

void Init ( )

inherited

Read in the data file, falling back as needed.

Referenced by OBRotorList::Init().

SetReadDirectory()

void SetReadDirectory ( char *  dir )

inlineinherited

Set the directory before calling Init()

SetEnvironmentVariable()

void SetEnvironmentVariable ( char *  var )

inlineinherited

Set the environment variable to use before calling Init()

Member Data Documentation

_init

bool _init

protectedinherited

Whether the data been read already.

_dataptr

const char* _dataptr

protectedinherited

Default data table if file is unreadable.

_filename

std::string _filename

protectedinherited

File to search for.

_dir

std::string _dir

protectedinherited

Data directory for file if _envvar fails.

_subdir

std::string _subdir

protectedinherited

Subdirectory (if using environment variable)

_envvar

std::string _envvar

protectedinherited

Environment variable to check first.

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

• rotor.h
• rotor.cpp