Source code for pestifer.subcommands.setup_vmd

# Author: Cameron F. Abrams <cfa22@drexel.edu>
"""
The setup-vmd subcommand.  Generates ~/.pestifer/vmd_init.tcl with a
hardcoded PESTIFER_TCLROOT and appends a one-line source hook to ~/.vmdrc.
"""
import argparse as ap
import os
from dataclasses import dataclass
from pathlib import Path

from . import Subcommand
from ..core.resourcemanager import ResourceManager

_VMDRC_HOOK = 'if {[file exists ~/.pestifer/vmd_init.tcl]} { source ~/.pestifer/vmd_init.tcl }'
_VMDRC_MARKER = '# pestifer setup-vmd'



@dataclass
class SetupVMDSubcommand(Subcommand):
    name: str = 'setup-vmd'
    short_help: str = "install pestifer's Tcl library into your VMD startup environment"
    long_help: str = (
        "Generates ~/.pestifer/vmd_init.tcl with the absolute path to pestifer's "
        "Tcl root and appends a one-line source hook to ~/.vmdrc.  "
        "Re-run after upgrading pestifer or switching conda environments."
    )



    @staticmethod
    def func(args: ap.Namespace, **kwargs):
        r = ResourceManager()
        tcl_root = r.get_tcldir()
        assert os.path.exists(tcl_root), f'Tcl root not found: {tcl_root}'

        pestifer_dir = Path.home() / '.pestifer'
        pestifer_dir.mkdir(exist_ok=True)

        vmd_init = pestifer_dir / 'vmd_init.tcl'
        vmd_init.write_text(
            f'# Auto-generated by: pestifer setup-vmd\n'
            f'# Re-run this command after upgrading pestifer or switching environments.\n'
            f'set PESTIFER_TCLROOT {{{tcl_root}}}\n'
            f'source ${{PESTIFER_TCLROOT}}/vmdrc.tcl\n'
        )
        print(f'Written: {vmd_init}')

        vmdrc = Path.home() / '.vmdrc'
        existing = vmdrc.read_text() if vmdrc.exists() else ''
        if _VMDRC_MARKER in existing:
            print(f'{vmdrc}: hook already present, not modified')
        else:
            with open(vmdrc, 'a') as f:
                f.write(f'\n{_VMDRC_MARKER}\n{_VMDRC_HOOK}\n')
            print(f'Appended source hook to {vmdrc}')

        return True




    def add_subparser(self, subparsers):
        super().add_subparser(subparsers)
        return self.parser