[FEATURE REQUEST] put x, y, z columns in chemcomp _chem_comp_atom loop about gemmi HOT 5 OPEN

First, we'd have to store the coordinates somewhere. Currently, they are not in ChemComp::Atom. How do you store them in your program?
There is also a question of how to name these columns.
_chem_comp_atom.x is used in, for example, Refmac monomer library. In CCD and in PDBx/mmCIF spec x coordinates are named: _chem_comp_atom.model_Cartn_x and _chem_comp_atom.pdbx_model_Cartn_x_ideal.

from gemmi.

I build a gemmi::Structure from our internal backbone and use

std::unique_ptr<gemmi::ChemComp>&& cc = gemmi::make_chemcomp_with_restraints((*it_residues));

to begin populating a gemmi::ChemComp for the atoms, bonds and angles. *it_residues is a gemmi::Residue. Then use internal properties to fill torsion, planar and chiral data structures into the same ChemComp. And they write out to stream

    gemmi::cif::Block new_block((*it_residues).name);
    gemmi::add_chemcomp_to_block(*cc.get(), new_block);
    gemmi::cif::write_cif_block_to_stream(buf, new_block, gemmi::cif::Style::Simple);

Would it fit other people's needs and gemmi design if the make_chemcomp_with_restraints moved a copy of the residue's coordinates to new properties for them in ChemComp::Atom?

I tested _chem_comp_atom.x, _chem_comp_atom.model_Cartn_x and _chem_comp_atom.pdbx_model_Cartn_x_ideal labels in cifs which are successfully read by pymol and moe

from gemmi.

It makes sense. I'll add copying coordinates in make_chemcomp_with_restraints and add_chemcomp_to_block.
This or next week.

from gemmi.

Oh that will be fine! I got plenty of other things to do so a few weeks is good timing. Thank you

from gemmi.