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.