Skip to content

Merge into ioNERDSS or keep separate #1

@yingyue2030699

Description

@yingyue2030699

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:

  1. 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.
  2. 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

Metadata

Metadata

Labels

questionFurther information is requested

Type

No type

Projects

No projects

Milestone

No milestone

Relationships

None yet

Development

No branches or pull requests

Issue actions