OBRotor Class Reference

A single rotatable OBBond as part of rotamer searching. More...

#include <openbabel/rotor.h>

List of all members.

Public Member Functions

 OBRotor ()
 ~OBRotor ()
int Size ()
int GetIdx () const
void SetNumCoords (int nc)
void SetBond (OBBond *bond)
void SetEvalAtoms (OBBitVec &bv)
void SetDihedralAtoms (std::vector< int > &vi)
void SetDelta (double d)
void SetDihedralAtoms (int ref[4])
void SetRotAtoms (std::vector< int > &)
void SetToAngle (double *c, double setang)
void SetRotor (double *, int, int prev=-1)
void Set (double *, int)
void Precompute (double *)
void Set (double *c, int ridx, int cidx)
void Set (double *, double, double, double, double)
void Precalc (std::vector< double * > &)
void SetIdx (int idx)
void SetFixedAtoms (OBBitVec &bv)
void SetTorsionValues (std::vector< double > &tmp)
void RemoveSymTorsionValues (int)
void GetDihedralAtoms (int ref[4])
void * GetRotAtoms ()
double CalcTorsion (double *)
double CalcBondLength (double *)
double GetDelta ()
OBBond * GetBond ()
std::vector< int > & GetDihedralAtoms ()
std::vector< double > & GetResolution ()
std::vector< double >::iterator BeginTorIncrement ()
std::vector< double >::iterator EndTorIncrement ()
OBBitVec & GetEvalAtoms ()
OBBitVec & GetFixedAtoms ()

Detailed Description

A single rotatable OBBond as part of rotamer searching.

Constructor & Destructor Documentation

OBRotor (  ) 

~OBRotor (  )  [inline]

Member Function Documentation

int Size (  )  [inline]

Referenced by OBRotorList::Setup().

int GetIdx ( void   )  const [inline]

void SetNumCoords ( int  nc  )  [inline]

void SetBond ( OBBond *  bond  )  [inline]

void SetEvalAtoms ( OBBitVec &  bv  )  [inline]

Referenced by OBRotorList::SetEvalAtoms().

void SetDihedralAtoms ( std::vector< int > &  vi  )  [inline]

Referenced by OBRotorList::AssignTorVals(), OBRotorList::SetRotAtoms(), and OBRotorList::SetRotAtomsByFix().

void SetDelta ( double  d  )  [inline]

Referenced by OBRotorList::AssignTorVals().

void SetDihedralAtoms ( int  ref[4]  ) 

void SetRotAtoms ( std::vector< int > &  vi  ) 

Referenced by OBRotorList::AssignTorVals(), OBRotorList::SetRotAtoms(), and OBRotorList::SetRotAtomsByFix().

void SetToAngle ( double *  c,
double  setang 
) [inline]

Referenced by OBRotorList::RemoveSymVals().

void SetRotor ( double *  c,
int  idx,
int  prev = -1 
)

void Set ( double *  c,
int  idx 
)

Referenced by OBRotor::SetRotor().

void Precompute ( double *  c  ) 

void Set ( double *  c,
int  ridx,
int  cidx 
) [inline]

void Set ( double *  c,
double  sn,
double  cs,
double  t,
double  invmag 
)

void Precalc ( std::vector< double * > &  cv  ) 

void SetIdx ( int  idx  )  [inline]

void SetFixedAtoms ( OBBitVec &  bv  )  [inline]

void SetTorsionValues ( std::vector< double > &  tmp  )  [inline]

Referenced by OBRotorList::AssignTorVals().

void RemoveSymTorsionValues ( int  fold  ) 

Referenced by OBRotorList::RemoveSymVals().

void GetDihedralAtoms ( int  ref[4]  )  [inline]

Referenced by OBRotorList::RemoveSymVals(), OBRotorList::SetRotAtoms(), OBRotorList::SetRotAtomsByFix(), OBRotorList::Setup(), and OBRotamerList::Setup().

void* GetRotAtoms (  )  [inline]

double CalcTorsion ( double *  c  ) 

Referenced by OBRotor::Precalc(), OBRotor::Precompute(), and OBRotor::SetRotor().

double CalcBondLength ( double *  c  ) 

Referenced by OBRotor::Precalc().

double GetDelta (  )  [inline]

OBBond* GetBond (  )  [inline]

Referenced by OBRotorList::AssignTorVals(), OBRotorList::RemoveSymVals(), and OBRotorList::SetEvalAtoms().

std::vector<int>& GetDihedralAtoms (  )  [inline]

std::vector<double>& GetResolution (  )  [inline]

Referenced by OBForceField::RandomRotorSearchInitialize(), OBRotamerList::Setup(), OBForceField::SystematicRotorSearchInitialize(), and OBForceField::WeightedRotorSearch().

std::vector<double>::iterator BeginTorIncrement (  )  [inline]

std::vector<double>::iterator EndTorIncrement (  )  [inline]

OBBitVec& GetEvalAtoms (  )  [inline]

OBBitVec& GetFixedAtoms (  )  [inline]

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