#include <openbabel/generic.h>
Public Member Functions | |
OBTorsion (const OBTorsion &) | |
~OBTorsion () | |
OBTorsion & | operator= (const OBTorsion &) |
void | Clear () |
bool | Empty () |
bool | AddTorsion (OBAtom *a, OBAtom *b, OBAtom *c, OBAtom *d) |
bool | AddTorsion (quad< OBAtom *, OBAtom *, OBAtom *, OBAtom * > &atoms) |
bool | SetAngle (double radians, unsigned int index=0) |
bool | SetData (OBBond *) |
bool | GetAngle (double &radians, unsigned int index=0) |
unsigned int | GetBondIdx () |
unsigned int | GetSize () const |
std::pair< OBAtom *, OBAtom * > | GetBC () |
std::vector< triple< OBAtom *, OBAtom *, double > > | GetADs () |
bool | IsProtonRotor () |
Protected Member Functions | |
OBTorsion () | |
OBTorsion (OBAtom *, OBAtom *, OBAtom *, OBAtom *) | |
std::vector< quad< OBAtom *, OBAtom *, OBAtom *, OBAtom * > > | GetTorsions () |
Protected Attributes | |
std::pair< OBAtom *, OBAtom * > | _bc |
std::vector< triple< OBAtom *, OBAtom *, double > > | _ads |
Friends | |
class | OBMol |
class | OBTorsionData |
OBTorsion | ( | ) | [inline, protected] |
~OBTorsion | ( | ) | [inline] |
Returns all the 4 atom sets in OBTorsion.
void Clear | ( | ) |
Returns the OBTorsion to its original state.
bool Empty | ( | ) | [inline] |
adds a new torsion to the OBTorsion object
adds a new torsion to the OBTorsion object
bool SetAngle | ( | double | radians, | |
unsigned int | index = 0 | |||
) |
bool SetData | ( | OBBond * | ) | [inline] |
bool GetAngle | ( | double & | radians, | |
unsigned int | index = 0 | |||
) |
unsigned int GetBondIdx | ( | ) |
Gets the bond index of the central bond
unsigned int GetSize | ( | ) | const [inline] |
Gets the two central atoms of ABCD torsion
Gets the vector of distal atoms of ABCD torsion
bool IsProtonRotor | ( | ) |
determines if torsion has only protons on either the a or d end
friend class OBMol [friend] |
friend class OBTorsionData [friend] |