Changelog

Additions

Added new structure.info subpackage that contains all kinds of basic structure-related data
- structure.info.mass() function provides weight for elements, residue name and enitre structures
- structure.info.vdw_radius_single() and structure.info.vdw_radius_protor() function provides Van-der-Waals radii for single elements or atoms with bonded hydrogens, respectively
- structure.info.bond_order() and structure.info.bonds_in_residue() provide information about bonded atoms
- structure.full_name() provides the full name of an up to 3-letter residue/compound name
- structure.link_type() provides the link type for a residue name
Added structure.rdf() function for calculation of the radial distribution function of positions in an AtomArray or AtomArrayStack
Added structure.residue_iter() function, that yields each residue in an AtomArray or AtomArrayStack as an subarray (stack)

Removed structure.mass_of_element() and structure.atom_masses()
When writing MMTF files, the chemCompType in groupList is determined via structure.link_type()

PDB files can be written for structures with more than 100,000 atoms
- When the amount of 99,999 atoms is exceeded, the atom ID starts over again
dir() function gives proper results for AtomArray and AtomArrayStack
Fixed ProtOr radii in structure.sasa()
structure.stack() includes the box attribute when stacking AtomArray objects