OpenBabel::OBRotorList

OBRotorList Class Reference

Given an OBMol, set up a list of possibly rotatable torsions,. More...

#include <rotor.h>

List of all members.

Public Member Functions

 OBRotorList ()
 ~OBRotorList ()
int Size ()
void Init (std::string &fname)
void SetFixAtoms (OBBitVec &fix)
void SetQuiet ()
void IgnoreSymmetryRemoval ()
void Clear ()
void RemoveSymVals (OBMol &)
void SetRotAtomsByFix (OBMol &)
bool SetRotAtoms (OBMol &)
bool Setup (OBMol &)
bool FindRotors (OBMol &)
bool IdentifyEvalAtoms (OBMol &)
bool SetEvalAtoms (OBMol &)
bool AssignTorVals (OBMol &)
bool IsFixedBond (OBBond *)
bool HasFixedAtoms ()
OBRotor * BeginRotor (std::vector< OBRotor * >::iterator &i)
OBRotor * NextRotor (std::vector< OBRotor * >::iterator &i)
std::vector< OBRotor
* >::iterator 		BeginRotors ()
std::vector< OBRotor
* >::iterator 		EndRotors ()

Detailed Description

Given an OBMol, set up a list of possibly rotatable torsions,.

Constructor & Destructor Documentation

OBRotorList (  ) 

~OBRotorList (  ) 

Member Function Documentation

int Size (  )  [inline]

void Init ( std::string &  fname  )  [inline]

void SetFixAtoms ( OBBitVec &  fix  )  [inline]

void SetQuiet (  )  [inline]

void IgnoreSymmetryRemoval (  )  [inline]

void Clear (  ) 

void RemoveSymVals ( OBMol &  mol  ) 

Rotates each bond to zero and 180 degrees and tests if the 2 conformers are duplicates. if so - the symmetric torsion values are removed from consideration during a search

void SetRotAtomsByFix ( OBMol &   ) 

bool SetRotAtoms ( OBMol &   ) 

bool Setup ( OBMol &   ) 

bool FindRotors ( OBMol &   ) 

bool IdentifyEvalAtoms ( OBMol &   ) 

bool SetEvalAtoms ( OBMol &  mol  ) 

Determines which atoms the internal energy should be calculated if a the dihedral angle of the rotor is modified

bool AssignTorVals ( OBMol &   ) 

bool IsFixedBond ( OBBond *   ) 

bool HasFixedAtoms (  )  [inline]

OBRotor* BeginRotor ( std::vector< OBRotor * >::iterator &  i  )  [inline]

OBRotor* NextRotor ( std::vector< OBRotor * >::iterator &  i  )  [inline]

std::vector<OBRotor*>::iterator BeginRotors (  )  [inline]

std::vector<OBRotor*>::iterator EndRotors (  )  [inline]

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