OEGetAnisou¶

bool OEGetAnisou(OEAnisoUij &uij, const OEAtomBase *atom)
bool OEGetAnisou(const OEAtomBase *atom, int &u11, int &u22, int &u33,
                                         int &u12, int &u13, int &u23)

This function is used to return anisotropic B-factor parameters associated with an OEAtomBase from a PDB file read with the flavor OEIFlavor::PDB::DATA.

If the atom does not have associated anisotropic B-factor parameters, returns false and sets all the parameter values to 0. The predicate OEHasAnisou can be used to check for parameters.

The form that uses a OEAnisoUij returns the data in packaged form for convenience in wrapped languages.