app.py

import gradio as gr
import warnings
import os
import subprocess
from pathlib import Path
import shutil
import spaces
from atomworks.io.utils.visualize import view
from lightning.fabric import seed_everything
from rfd3.engine import RFD3InferenceConfig, RFD3InferenceEngine
from utils import download_weights
from utils.pipelines import test_rfd3_from_notebook, unconditional_generation
#from gradio_molecule3d import Molecule3D
from utils.handle_events import *

download_weights()

    
# Gradio UI
with gr.Blocks(title="RFD3 Test") as demo:
    gr.Markdown("# RFdiffusion3 (RFD3) for Backbone generation")
    gr.Markdown("Models auto-downloaded on launch. Click to test.")

    
    test_btn = gr.Button("Run RFD3 Test")
    output = gr.Textbox(label="Test Result")
    
    test_btn.click(test_rfd3_from_notebook, outputs=output)

    gr.Markdown("Unconditional generation of backbones")
    with gr.Row():
        num_designs_per_batch = gr.Number(
            value=2,
            label="Number of Designs per Batch",
            precision=0,
            minimum=1,
            maximum=8
        )
        num_batches = gr.Number(
            value=5,
            label="Number of Batches",
            precision=0,
            minimum=1,
            maximum=10
        )
        length = gr.Number(
            value=40,
            label="Length of Protein (number of residues)",
            precision=0,
            minimum=10,
            maximum=200
        )

    gen_directory = gr.State(None)
    gen_results = gr.State(None)
    gen_btn = gr.Button("Run Unconditional Generation")
    output_file = gr.File(label="Download RFD3 results as zip", visible=True)


    # Section to inspect PDB of generated structures
    with gr.Row():
        batch_dropdown = gr.Dropdown(
            choices=[], 
            label="Select Batch",
            visible=True
        )
        design_dropdown = gr.Dropdown(
            choices=[], 
            label="Select Design",
            visible=True
        )
        show_pdb_btn = gr.Button("Show PDB content", visible=True)
        
    display_state = gr.Textbox(label="Selected Batch and Design", visible=True)
    display_state.value = "Please Select a Batch and Design number to show sequence"

    def download_results_as_zip(directory):
        if directory is None:
            return gr.update()
        zip_path = f"{directory}.zip"
        shutil.make_archive(directory, 'zip', directory)
        return gr.update(value=zip_path, visible=True)
        
    gen_btn.click(unconditional_generation, inputs=[num_batches, num_designs_per_batch, length], outputs=[gen_directory, gen_results]).then(
        update_batch_choices,
        inputs=gen_results,
        outputs=batch_dropdown).then(
            download_results_as_zip,
            inputs=gen_directory,
            outputs=output_file
        )

    batch_dropdown.change(update_designs, inputs=[batch_dropdown, gen_results], outputs=[design_dropdown])
    design_dropdown.change()
    
    show_pdb_btn.click(show_pdb, inputs=[batch_dropdown, design_dropdown, gen_results], outputs=display_state)





    #def load_viewer(batch, design, result):
    #    if batch is None or design is None:
    #        return gr.update()
    #    pdb_data = next(d["pdb"] for d in result if d["batch"] == int(batch) and d["design"] == int(design))
    #    return gr.update(value=pdb_data, visible=True, reps=[{"style": "cartoon"}])  # Customize style
#
    #visualize_btn.click(load_viewer, inputs=[batch_dropdown, design_dropdown, gen_results], outputs=viewer)

if __name__ == "__main__":
    demo.launch()