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Charmm parameters writer #848

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@CalCraven CalCraven commented Sep 16, 2024

Port over the old CHARMM/NAMD .prm file writer from mBuild to GMSO. Adding to the savers and allowing for basic charmm style potentials to be written only.

TODOS:

  • Check for specified parameter types when writing file
  • Add support for urey bradley potential
  • Fix 1-4 scaling in charmm
  • Write out all units using unit system
  • Improve iteration over unique type info
  • Handle Array of charmm K dihedrals
  • Add test coverage
  • Fix failing tests


Parmed stores rmin/2 in "rmin"
"""
unit_system = LAMMPS_UnitSystems("real") # ang, kcal/mol, amu
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Do we need to make sure we're using this everywhere we write out parameters? I see we use it for the atom mass, but not anywhere else.

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Yep, for in order to handle any input unyts this will do the filtering. I was just too lazy to do it every time at first. Was wondering if you think we should make a system that isn't specific to LAMMPS for this one. It is the exact same as the real units, but maybe a touch confusing to copy them across to other engines. What do you think?

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I wonder if unit_system should be a parameter of write_prm that defaults to None. If nothing is passed, then all units are used as-is from the toplogy? If we set unit_system = topology.unit_system as default behavior, would that work as well?

def write_prm(topology, filename, unit_system=None):
    if not unit_system:
        unit_system = topology.unit_system

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The PRM file looks to me like it has default assumed units of kCal/mol, angstrom, amu, radians, etc for it's units. So it can only convert to one defined system.

@chrisjonesBSU chrisjonesBSU linked an issue Sep 17, 2024 that may be closed by this pull request
)

f.write("\nNONBONDED\n")
nonbonded14 = topology.scaling_factors[0][2]
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This doesn't need to be fixed here, but I feel like this attribute should be more readable rather than just knowing that 0th index is LJ and 1st index is electrostatics. Maybe a dict? I can open a separate issue.

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Was thinking the same thing myself. I think it should also be {"electrostatics":{"1-4":0.5}}, instead of a fixed list. Could potentially be some odd 1-5 interactions at some point.

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Yeah, that's sort of what I was thinking as well.

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This LGTM. It seems like we're just missing some type checks to ensure only supported potential formats are being used?

@CalCraven
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Cool. Thanks @chrisjonesBSU, yeah I'll punch those in this week to get this writer off the ground. I'm not sure it gets a lot of use, but it'll be nice to have.

gmso/formats/prm_writer.py Fixed Show fixed Hide fixed
gmso/formats/prm_writer.py Fixed Show fixed Hide fixed
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Add CHARMM par writer?
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