TMolInfo Struct Reference

Detailed Description

Summarizes the information relating a given molecule including its structure (atoms and bonds) and the associated force field.

Definition at line 41 of file babel.cpp.

Data Fields
OBMol	mol
OBForceField *	ff

Field Documentation

OBMol TMolInfo::mol

The molecule itself.

Definition at line 42 of file babel.cpp.

Referenced by AddBond(), ComputeEnergy(), GetAtomChain(), GetAtomCoordinates(), GetAtomicNumber(), GetAtomResidue(), GetFirstNeighbour(), GetNextNeighbour(), HasBond(), IsAtomInProline(), nAtoms(), ReadMolecule(), RemoveBond(), SetAtomCoordinates(), VdWRadius(), and WriteMolecule().

OBForceField* TMolInfo::ff

The associated force field.

Definition at line 43 of file babel.cpp.

Referenced by ComputeEnergy(), and ReadMolecule().