This FormatConvert originally comes from .cif file format incompatibility in OVITO. Because ioNERDSS provide the monomer coarse-grained model and the interactions both in model.json and the full structure + CG structure in visualize_coarse_grained_structure.cif, the output might be confusing and not user friendly when trying to visualize.
The question is should we merge this into ioNERDSS or keep separate?
We also have a few things to consider:
- Currently I hard code in the bond informaiton (the logic is connecting each
COM (center of mass) to all INT (interface) of the same name of molecule). This means that it can only parse the visualize_coarse_grained_structure.cif output. If we merge, we might want to consider a more broad interface, accepting an optional bonds file for universal application, which keep the simple visualize_coarse_grained_structure.cif case.
- Or we can also integrate it into output module of
PDBModel in ioNERDSS, which means that we can directly output other format, instead of outputing .cif then converting
This
FormatConvertoriginally comes from.ciffile format incompatibility in OVITO. Because ioNERDSS provide the monomer coarse-grained model and the interactions both inmodel.jsonand the full structure + CG structure invisualize_coarse_grained_structure.cif, the output might be confusing and not user friendly when trying to visualize.The question is should we merge this into ioNERDSS or keep separate?
We also have a few things to consider:
COM(center of mass) to allINT(interface) of the same name of molecule). This means that it can only parse thevisualize_coarse_grained_structure.cifoutput. If we merge, we might want to consider a more broad interface, accepting an optional bonds file for universal application, which keep the simplevisualize_coarse_grained_structure.cifcase.PDBModelin ioNERDSS, which means that we can directly output other format, instead of outputing.cifthen converting