cif::mm Namespace Reference

Functions
std::ostream &	operator<< (std::ostream &os, const atom &atom)
std::ostream &	operator<< (std::ostream &os, const residue &res)
void	reconstruct_pdbx (datablock &db)

Variables
const std::map< std::string, std::vector< std::string > >	kChiAtomsMap

Function Documentation

operator<<() [1/2]

std::ostream& cif::mm::operator<<	(	std::ostream &	os,
		const atom &	atom
	)

Definition at line 291 of file model.cpp.

{
    os << atom.get_label_comp_id() << ' ' << atom.get_label_asym_id() << ':' << atom.get_label_seq_id() << ' ' << atom.get_label_atom_id();

    if (atom.is_alternate())
        os << '(' << atom.get_label_alt_id() << ')';
    if (atom.get_auth_asym_id() != atom.get_label_asym_id() or atom.get_auth_seq_id() != std::to_string(atom.get_label_seq_id()) or atom.get_pdb_ins_code().empty() == false)
        os << " [" << atom.get_auth_asym_id() << ':' << atom.get_auth_seq_id() << atom.get_pdb_ins_code() << ']';

    return os;
}

operator<<() [2/2]

std::ostream& cif::mm::operator<<	(	std::ostream &	os,
		const residue &	res
	)

Definition at line 559 of file model.cpp.

{
    os << res.get_compound_id() << ' ' << res.get_asym_id() << ':' << res.get_seq_id();

    if (res.get_auth_asym_id() != res.get_asym_id() or res.get_auth_seq_id() != std::to_string(res.get_seq_id()))
        os << " [" << res.get_auth_asym_id() << ':' << res.get_auth_seq_id() << ']';

    return os;
}

reconstruct_pdbx()

void cif::mm::reconstruct_pdbx

(

datablock &

db

)

Definition at line 2782 of file model.cpp.

{
    if (db.get("atom_site") == nullptr)
        throw std::runtime_error("Cannot reconstruct PDBx file, atom data missing");
    
    
}

Variable Documentation

kChiAtomsMap

const std::map<std::string, std::vector<std::string> > cif::mm::kChiAtomsMap

Initial value:

= {
    {"ASP", {"CG", "OD1"}},
    {"ASN", {"CG", "OD1"}},
    {"ARG", {"CG", "CD", "NE", "CZ"}},
    {"HIS", {"CG", "ND1"}},
    {"GLN", {"CG", "CD", "OE1"}},
    {"GLU", {"CG", "CD", "OE1"}},
    {"SER", {"OG"}},
    {"THR", {"OG1"}},
    {"LYS", {"CG", "CD", "CE", "NZ"}},
    {"TYR", {"CG", "CD1"}},
    {"PHE", {"CG", "CD1"}},
    {"LEU", {"CG", "CD1"}},
    {"TRP", {"CG", "CD1"}},
    {"CYS", {"SG"}},
    {"ILE", {"CG1", "CD1"}},
    {"MET", {"CG", "SD", "CE"}},
    {"MSE", {"CG", "SE", "CE"}},
    {"PRO", {"CG", "CD"}},
    {"VAL", {"CG1"}}}

Definition at line 756 of file model.cpp.