libatomstruct: C++ atomic structure classes¶
Generate structure connectivity¶
connect_structure()
is declared in atomstruct/connect.h.
-
void
connect_structure
(AtomicStructure *as, std::vector<Residue *> *chain_starters, std::vector<Residue *> *chain_enders, std::set<Atom *> *conect_atoms, std::set<MolResId> *mod_res)¶ Parameters: - as – AtomicStructure to create Bonds for
- chain_starters – Residues that start polymer chains
- chain_enders – Residues that end polymer chains
- conect_atoms – Atoms whose connectivity has been specified a priori (e.g. in PDB CONECT records). Bonds will not be generated for such atoms and are the responsibility of the caller
- mod_res – MolResIds for residues with standard names that
nonetheless have non-standard connectivity (e.g. those found in
PDB MODRES records) and that therefore should not have template
connectivity applied. A MolResId can be constructed from a
Residue pointer. The
standard_residue()
function can be used to determine if a residue name is considered standard (arg is a string).