OBRotorRules Class Reference

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

#include <openbabel/rotor.h>

Inheritance diagram for OBRotorRules:
OBGlobalDataBase

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

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 (  )

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:
molmolecule to evaluate
bondrotatable bond to evaluate
refsset to be the atom indexes (in mol) of the dihedral angle
valsset to be the list of angles to evaluate (in radians)
deltapotential 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()


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.


The documentation for this class was generated from the following files:
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Defines