|
| 1 | +from __future__ import annotations |
| 2 | + |
| 3 | +import argparse |
| 4 | +import importlib |
| 5 | +import sys |
| 6 | +from typing import Dict, List, Tuple |
| 7 | + |
| 8 | +COMMANDS: Dict[str, LeafCommand] = { |
| 9 | + "setup": ( |
| 10 | + "openmmdl.openmmdl_setup.openmmdlsetup:main", |
| 11 | + "Start the OpenMMDL setup UI (prepare inputs for simulation)", |
| 12 | + ), |
| 13 | + "simulation": ( |
| 14 | + "openmmdl.openmmdl_simulation.openmmdlsimulation:main", |
| 15 | + "Run OpenMM protein-ligand MD simulation", |
| 16 | + ), |
| 17 | + "analysis": ( |
| 18 | + "openmmdl.openmmdl_analysis.openmmdlanalysis:main", |
| 19 | + "Analyze an OpenMMDL MD trajectory", |
| 20 | + ), |
| 21 | + "visualization": ( |
| 22 | + "openmmdl.openmmdl_analysis.visualization.visualization:run_visualization", |
| 23 | + "Launch the visualization notebook", |
| 24 | + ), |
| 25 | +} |
| 26 | + |
| 27 | + |
| 28 | +HELP_ALIASES = {"--help", "-h", "help", "-help"} |
| 29 | + |
| 30 | + |
| 31 | +def _build_top_parser() -> argparse.ArgumentParser: |
| 32 | + parser = argparse.ArgumentParser( |
| 33 | + prog="openmmdl", |
| 34 | + description="OpenMMDL command-line interface.", |
| 35 | + formatter_class=argparse.RawTextHelpFormatter, |
| 36 | + ) |
| 37 | + |
| 38 | + # We add subparsers only so argparse prints a clean command list in help. |
| 39 | + sub = parser.add_subparsers(dest="command", metavar="<command>") |
| 40 | + for name, (_, short_help) in COMMANDS.items(): |
| 41 | + sub.add_parser(name, help=short_help) |
| 42 | + |
| 43 | + return parser |
| 44 | + |
| 45 | + |
| 46 | +def _normalize_help_tokens(argv: List[str]) -> List[str]: |
| 47 | + """ |
| 48 | + Normalize 'help' and '-help' to '--help' |
| 49 | + """ |
| 50 | + if not argv: |
| 51 | + return argv |
| 52 | + |
| 53 | + # Top-level help aliases |
| 54 | + if argv[0] in {"help", "-help"}: |
| 55 | + return ["--help", *argv[1:]] |
| 56 | + |
| 57 | + # Command-level help aliases (2nd token) |
| 58 | + if len(argv) >= 2 and argv[1] in {"help", "-help"}: |
| 59 | + return [argv[0], "--help", *argv[2:]] |
| 60 | + |
| 61 | + return argv |
| 62 | + |
| 63 | + |
| 64 | +def _run_target(target: str, forwarded: List[str], prog: str) -> int: |
| 65 | + """ |
| 66 | + Import target and call either: |
| 67 | + - module:function (callable) |
| 68 | + - module (expects main()) |
| 69 | + Forward argv via sys.argv. |
| 70 | + """ |
| 71 | + old_argv = sys.argv |
| 72 | + sys.argv = [prog, *forwarded] |
| 73 | + try: |
| 74 | + if ":" in target: |
| 75 | + mod_name, func_name = target.split(":", 1) |
| 76 | + mod = importlib.import_module(mod_name) |
| 77 | + fn = getattr(mod, func_name, None) |
| 78 | + if fn is None or not callable(fn): |
| 79 | + raise RuntimeError(f"Module '{mod_name}' does not expose callable '{func_name}'.") |
| 80 | + rc = fn() |
| 81 | + return 0 if rc is None else int(rc) |
| 82 | + |
| 83 | + mod = importlib.import_module(target) |
| 84 | + if not hasattr(mod, "main"): |
| 85 | + raise RuntimeError( |
| 86 | + f"Module '{target}' does not expose a main() function. " |
| 87 | + "Add def main(argv=None) and call it from __main__." |
| 88 | + ) |
| 89 | + rc = mod.main() # type: ignore[attr-defined] |
| 90 | + return 0 if rc is None else int(rc) |
| 91 | + finally: |
| 92 | + sys.argv = old_argv |
| 93 | + |
| 94 | + |
| 95 | +def main(argv: List[str] | None = None) -> int: |
| 96 | + """ |
| 97 | + Dispatch: openmmdl <command> [args...] |
| 98 | + """ |
| 99 | + if argv is None: |
| 100 | + argv = sys.argv[1:] |
| 101 | + |
| 102 | + argv = _normalize_help_tokens(argv) |
| 103 | + |
| 104 | + # Top-level help |
| 105 | + if not argv or argv[0] in HELP_ALIASES: |
| 106 | + _build_top_parser().print_help() |
| 107 | + return 0 |
| 108 | + |
| 109 | + command = argv[0] |
| 110 | + if command not in COMMANDS: |
| 111 | + sys.stderr.write(f"Unknown command: {command!r}\n\n") |
| 112 | + _build_top_parser().print_help() |
| 113 | + return 2 |
| 114 | + |
| 115 | + target, _ = COMMANDS[command] |
| 116 | + forwarded = argv[1:] |
| 117 | + |
| 118 | + # If user typed: openmmdl <command> --help, it will be forwarded |
| 119 | + # and the underlying argparse will handle it. |
| 120 | + prog = f"openmmdl {command}" |
| 121 | + try: |
| 122 | + return _run_target(target, forwarded, prog=prog) |
| 123 | + except SystemExit as e: |
| 124 | + # Preserve argparse exit behavior from downstream CLIs |
| 125 | + return int(e.code) if isinstance(e.code, int) else 0 |
| 126 | + |
| 127 | + |
| 128 | +if __name__ == "__main__": |
| 129 | + raise SystemExit(main()) |
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