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

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]
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

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)

Referenced by OBRotorList::AssignTorVals().

void Quiet (  )  [inline]

Turn off debugging output from GetRotorIncrements().

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

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