app.py

import os
os.environ["TORCH_DYNAMO_DISABLE"] = "1"
import tempfile
import numpy as np
import gradio as gr
from ase.io import read, write
from ase.io.trajectory import Trajectory
from gradio_molecule3d import Molecule3D
from simulation_scripts_orbmol import load_orbmol_model, run_md_simulation, run_relaxation_simulation
import hashlib

# ==== Configuración Molecule3D (igual que Facebook UMA) ====
DEFAULT_MOLECULAR_REPRESENTATIONS = [
    {
        "model": 0,
        "chain": "",
        "resname": "",
        "style": "sphere",
        "color": "Jmol",
        "around": 0,
        "byres": False,
        "scale": 0.3,
    },
    {
        "model": 0,
        "chain": "",
        "resname": "",
        "style": "stick",
        "color": "Jmol",
        "around": 0,
        "byres": False,
        "scale": 0.2,
    },
]

DEFAULT_MOLECULAR_SETTINGS = {
    "backgroundColor": "white",
    "orthographic": False,
    "disableFog": False,
}

# ==== OrbMol SPE ====
def predict_molecule(structure_file, task_name, charge=0, spin_multiplicity=1):
    """Single Point Energy + fuerzas (OrbMol)"""
    try:
        calc = load_orbmol_model(task_name)
        if not structure_file:
            return "Error: Please upload a structure file", "Error"

        file_path = structure_file
        if not os.path.exists(file_path):
            return f"Error: File not found: {file_path}", "Error"
        if os.path.getsize(file_path) == 0:
            return f"Error: Empty file: {file_path}", "Error"

        atoms = read(file_path)

        # Solo aplicar charge/spin para OMol
        if task_name in ["OMol", "OMol-Direct"]:
            atoms.info = {"charge": int(charge), "spin": int(spin_multiplicity)}

        atoms.calc = calc
        energy = atoms.get_potential_energy()
        forces = atoms.get_forces()

        lines = [
            f"Model: {task_name}",
            f"Total Energy: {energy:.6f} eV",
            "",
            "Atomic Forces:"
        ]
        for i, fc in enumerate(forces):
            lines.append(f"Atom {i+1}: [{fc[0]:.4f}, {fc[1]:.4f}, {fc[2]:.4f}] eV/Å")
        max_force = float(np.max(np.linalg.norm(forces, axis=1)))
        lines += ["", f"Max Force: {max_force:.4f} eV/Å"]

        return "\n".join(lines), f"Calculation completed with {task_name}"

    except Exception as e:
        import traceback
        traceback.print_exc()
        return f"Error during calculation: {e}", "Error"

# ==== Wrappers MD y Relax ====
def md_wrapper(structure_file, task_name, charge, spin, steps, tempK, timestep_fs, ensemble):
    try:
        if not structure_file:
            return ("Error: Please upload a structure file", None, "", "", "")

        traj_path, log_text, script_text, explanation = run_md_simulation(
            structure_file,
            int(steps),
            20,
            float(timestep_fs),
            float(tempK),
            "NVT" if ensemble == "NVT" else "NVE",
            str(task_name),
            int(charge),
            int(spin),
        )
        status = f"MD completed: {int(steps)} steps at {int(tempK)} K ({ensemble})"

        return (status, traj_path, log_text, script_text, explanation)

    except Exception as e:
        import traceback
        traceback.print_exc()
        return (f"Error: {e}", None, "", "", "")

def relax_wrapper(structure_file, task_name, steps, fmax, charge, spin, relax_cell):
    try:
        if not structure_file:
            return ("Error: Please upload a structure file", None, "", "", "")

        traj_path, log_text, script_text, explanation = run_relaxation_simulation(
            structure_file,
            int(steps),
            float(fmax),
            str(task_name),
            int(charge),
            int(spin),
            bool(relax_cell),
        )
        status = f"Relaxation finished (<={int(steps)} steps, fmax={float(fmax)} eV/Å)"

        return (status, traj_path, log_text, script_text, explanation)

    except Exception as e:
        import traceback
        traceback.print_exc()
        return (f"Error: {e}", None, "", "", "")

# ==== UI ====
with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
    with gr.Tabs():
        # -------- SPE --------
        with gr.Tab("Single Point Energy"):
            with gr.Row():
                with gr.Column(scale=2):
                    gr.Markdown("# OrbMol — Quantum-Accurate Molecular Predictions")
                    gr.Markdown("**Supported formats:** .xyz, .pdb, .cif, .traj, .mol, .sdf")

                    xyz_input = gr.File(
                        label="Upload Structure File",
                        file_types=[".xyz", ".pdb", ".cif", ".traj", ".mol", ".sdf"],
                        file_count="single"
                    )
                    task_name_spe = gr.Radio(
                        ["OMol", "OMat", "OMol-Direct"],
                        value="OMol",
                        label="Model Type"
                    )
                    with gr.Row():
                        charge_input = gr.Slider(-10, 10, 0, step=1, label="Charge")
                        spin_input = gr.Slider(1, 11, 1, step=1, label="Spin Multiplicity")

                    run_spe = gr.Button("Run OrbMol Prediction", variant="primary")

                with gr.Column(variant="panel", min_width=500):
                    spe_out = gr.Textbox(label="Energy & Forces", lines=15, interactive=False)
                    spe_status = gr.Textbox(label="Status", interactive=False)

                    spe_viewer = Molecule3D(
                        label="Input Structure Viewer",
                        reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
                        config=DEFAULT_MOLECULAR_SETTINGS,
                        render=True,               # ← activado
                        inputs=[xyz_input],
                        value=lambda x: x,
                        interactive=False
                    )

                    task_name_spe.change(
                        lambda x: (
                            gr.update(visible=x in ["OMol", "OMol-Direct"]),
                            gr.update(visible=x in ["OMol", "OMol-Direct"])
                        ),
                        [task_name_spe],
                        [charge_input, spin_input]
                    )

            run_spe.click(
                predict_molecule,
                [xyz_input, task_name_spe, charge_input, spin_input],
                [spe_out, spe_status]
            )

        # -------- MD --------
        with gr.Tab("Molecular Dynamics"):
            with gr.Row():
                with gr.Column(scale=2):
                    gr.Markdown("## Molecular Dynamics Simulation")

                    xyz_md = gr.File(
                        label="Upload Structure File",
                        file_types=[".xyz", ".pdb", ".cif", ".traj", ".mol", ".sdf"],
                        file_count="single"
                    )
                    task_name_md = gr.Radio(
                        ["OMol", "OMat", "OMol-Direct"],
                        value="OMol",
                        label="Model Type"
                    )
                    with gr.Row():
                        charge_md = gr.Slider(-10, 10, 0, step=1, label="Charge")
                        spin_md = gr.Slider(1, 11, 1, step=1, label="Spin Multiplicity")
                    with gr.Row():
                        steps_md = gr.Slider(10, 2000, 100, step=10, label="Steps")
                        temp_md = gr.Slider(10, 1500, 300, step=10, label="Temperature (K)")
                    with gr.Row():
                        timestep_md = gr.Slider(0.1, 5.0, 1.0, step=0.1, label="Timestep (fs)")
                        ensemble_md = gr.Radio(["NVE", "NVT"], value="NVE", label="Ensemble")
                    run_md_btn = gr.Button("Run MD Simulation", variant="primary")

                with gr.Column(variant="panel", min_width=520):
                    md_status = gr.Textbox(label="MD Status", interactive=False)
                    md_traj = gr.File(label="Trajectory (.traj)", interactive=False)

                    md_viewer = Molecule3D(
                        label="MD Result Viewer",
                        reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
                        config=DEFAULT_MOLECULAR_SETTINGS,
                        render=True,               # ← activado
                        inputs=[md_traj],
                        value=lambda x: x,
                        interactive=False
                    )

                    md_log = gr.Textbox(label="Log", interactive=False, lines=15)
                    md_script = gr.Code(label="Reproduction Script", language="python", interactive=False, lines=20)
                    md_explain = gr.Markdown()

                    task_name_md.change(
                        lambda x: (
                            gr.update(visible=x in ["OMol", "OMol-Direct"]),
                            gr.update(visible=x in ["OMol", "OMol-Direct"])
                        ),
                        [task_name_md],
                        [charge_md, spin_md]
                    )

            run_md_btn.click(
                md_wrapper,
                [xyz_md, task_name_md, charge_md, spin_md, steps_md, temp_md, timestep_md, ensemble_md],
                [md_status, md_traj, md_log, md_script, md_explain]
            )

        # -------- Relax --------
        with gr.Tab("Relaxation / Optimization"):
            with gr.Row():
                with gr.Column(scale=2):
                    gr.Markdown("## Structure Relaxation/Optimization")

                    xyz_rlx = gr.File(
                        label="Upload Structure File",
                        file_types=[".xyz", ".pdb", ".cif", ".traj", ".mol", ".sdf"],
                        file_count="single"
                    )
                    task_name_rlx = gr.Radio(
                        ["OMol", "OMat", "OMol-Direct"],
                        value="OMol",
                        label="Model Type"
                    )
                    with gr.Row():
                        steps_rlx = gr.Slider(1, 2000, 300, step=1, label="Max Steps")
                        fmax_rlx = gr.Slider(0.001, 0.5, 0.05, step=0.001, label="Fmax (eV/Å)")
                    with gr.Row():
                        charge_rlx = gr.Slider(-10, 10, 0, step=1, label="Charge")
                        spin_rlx = gr.Slider(1, 11, 1, step=1, label="Spin")
                    relax_cell = gr.Checkbox(False, label="Relax Unit Cell")
                    run_rlx_btn = gr.Button("Run Optimization", variant="primary")

                with gr.Column(variant="panel", min_width=520):
                    rlx_status = gr.Textbox(label="Status", interactive=False)
                    rlx_traj = gr.File(label="Trajectory (.traj)", interactive=False)

                    rlx_viewer = Molecule3D(
                        label="Optimized Structure Viewer",
                        reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
                        config=DEFAULT_MOLECULAR_SETTINGS,
                        render=True,               # ← activado
                        inputs=[rlx_traj],
                        value=lambda x: x,
                        interactive=False
                    )

                    rlx_log = gr.Textbox(label="Log", interactive=False, lines=15)
                    rlx_script = gr.Code(label="Reproduction Script", language="python", interactive=False, lines=20)
                    rlx_explain = gr.Markdown()

                    task_name_rlx.change(
                        lambda x: (
                            gr.update(visible=x in ["OMol", "OMol-Direct"]),
                            gr.update(visible=x in ["OMol", "OMol-Direct"])
                        ),
                        [task_name_rlx],
                        [charge_rlx, spin_rlx]
                    )

            run_rlx_btn.click(
                relax_wrapper,
                [xyz_rlx, task_name_rlx, steps_rlx, fmax_rlx, charge_rlx, spin_rlx, relax_cell],
                [rlx_status, rlx_traj, rlx_log, rlx_script, rlx_explain]
            )

if __name__ == "__main__":
    demo.launch(server_name="0.0.0.0", server_port=7860, show_error=True)