#include <openbabel/rotor.h>
Inheritance diagram for OBRotorRules:
Public Member Functions | |
OBRotorRules () | |
~OBRotorRules () | |
void | ParseLine (const char *) |
unsigned int | 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 |
Use to automatically evaluate potentially rotatable bonds to generate lists of dihedral angles to consider. e.g., rotamer/conformer energy calculations
OBRotorRules | ( | ) |
~OBRotorRules | ( | ) |
void ParseLine | ( | const char * | ) | [virtual] |
Specified by particular table classes (parses an individual data line).
Reimplemented from OBGlobalDataBase.
unsigned int GetSize | ( | ) | [inline, virtual] |
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) |
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().
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.