app.py

#!/usr/bin/env python3
"""
Gradio GUI Interface for QuLab Infinite MCP Server
Provides interactive web interface for scientific experimentation
"""

import gradio as gr
import json
from typing import Dict, List, Any, Optional
import traceback

# Initialize MCP server
mcp_server = None
mcp_error = None

try:
    from qulab_mcp_server import QuLabMCPServer
    mcp_server = QuLabMCPServer()
    mcp_server.initialize()
    print("✅ MCP Server initialized successfully for GUI")
except Exception as e:
    mcp_error = str(e)
    print(f"❌ MCP Server initialization failed: {e}")

def format_tool_info(tools: Dict) -> str:
    """Format tool information for display"""
    if not tools:
        return "No tools available"

    info = []
    for name, tool_info in tools.items():
        tool_type = tool_info.get('type', 'unknown')
        description = tool_info.get('description', 'No description')

        # Add error margin info based on tool type
        if tool_type == 'experiment':
            error_info = " (±5-25% error margin)"
        elif 'real_algorithm' in description.lower():
            error_info = " (±1-3% error margin)"
        else:
            error_info = " (±3-15% error margin)"

        info.append(f"🔬 **{name}**\n   {description}{error_info}")

    return "\n\n".join(info)

def get_tool_categories():
    """Get categorized tool information"""
    if not mcp_server:
        return {"error": "MCP server not available"}

    categories = {
        "lab_tools": {},
        "experiment_tools": {}
    }

    for name, tool in mcp_server.tools.items():
        categories["lab_tools"][name] = {
            "description": tool.description,
            "type": "lab"
        }

    for name, tool in mcp_server.experiment_tools.items():
        categories["experiment_tools"][name] = {
            "description": tool.description,
            "type": "experiment"
        }

    return categories

def search_tools(query: str, category: str) -> str:
    """Search tools by query and category"""
    if not mcp_server:
        return "❌ MCP server not available"

    if not query.strip():
        return "Please enter a search query"

    results = []
    all_tools = {}

    if category in ["all", "lab"]:
        all_tools.update(mcp_server.tools)
    if category in ["all", "experiment"]:
        all_tools.update(mcp_server.experiment_tools)

    query_lower = query.lower()
    for name, tool in all_tools.items():
        if (query_lower in name.lower() or
            query_lower in tool.description.lower()):
            tool_type = "experiment" if name.startswith("experiment.") else "lab"
            results.append(f"🔬 **{name}** ({tool_type})\n   {tool.description}")

    if not results:
        return f"No tools found matching '{query}' in category '{category}'"

    return f"Found {len(results)} tools:\n\n" + "\n\n".join(results)

def execute_tool(tool_name: str, parameters: str) -> str:
    """Execute a tool with given parameters"""
    if not mcp_server:
        return "❌ MCP server not available"

    try:
        # Parse parameters
        if parameters.strip():
            try:
                params = json.loads(parameters)
            except json.JSONDecodeError:
                return "❌ Invalid JSON parameters. Please check your input format."
        else:
            params = {}

        # Find the tool
        all_tools = {**mcp_server.tools, **mcp_server.experiment_tools}
        if tool_name not in all_tools:
            return f"❌ Tool '{tool_name}' not found"

        tool = all_tools[tool_name]

        # Execute the tool using MCP request
        import asyncio
        from qulab_mcp_server import MCPRequest

        # Create MCP request
        request = MCPRequest(
            request_id=f"gradio_{tool_name}_{hash(str(params))}",
            tool=tool_name,
            parameters=params
        )

        # Execute asynchronously
        try:
            loop = asyncio.new_event_loop()
            asyncio.set_event_loop(loop)
            response = loop.run_until_complete(mcp_server.execute_tool(request))
            loop.close()

            # Format result with header
            result_text = f"🧪 **Execution Result for {tool_name}**\n\n"

            if response.status == 'success':
                result = response.result

                # Add error margin information based on tool type
                tool_type = "experiment" if tool_name.startswith("experiment.") else "lab"
                if tool_type == "experiment":
                    result_text += "⚠️ **Note**: Experimental results have ±5-25% margin of error\n\n"
                elif 'real_algorithm' in tool.description.lower():
                    result_text += "⚠️ **Note**: Real algorithm results have ±1-3% margin of error\n\n"
                else:
                    result_text += "⚠️ **Note**: Simulation results have ±3-15% margin of error\n\n"

                # Format result for display
                if isinstance(result, dict):
                    result_text += f"✅ **Success!**\n\n```json\n{json.dumps(result, indent=2)}\n```"
                else:
                    result_text += f"✅ **Success!**\n\n**Result:** {str(result)}"

            else:
                result_text += f"❌ **Execution Failed**\n\n**Error:** {response.error or 'Unknown error'}\n**Status:** {response.status}"

        except Exception as e:
            result_text = f"🧪 **Execution Result for {tool_name}**\n\n"
            result_text += f"❌ **Critical Error**\n\n**Details:** {str(e)}\n\nPlease check tool name and parameters."

        return result_text

    except Exception as outer_e:
        return f"🧪 **Execution Result for {tool_name}**\n\n❌ **Setup Error**\n\n**Details:** {str(outer_e)}"

    except Exception as e:
        return f"❌ Execution failed: {str(e)}\n\nTraceback:\n{traceback.format_exc()}"

def get_experiment_protocol(experiment_id: str) -> str:
    """Get detailed protocol for an experiment"""
    if not mcp_server:
        return "❌ MCP server not available"

    try:
        protocol = mcp_server.get_experiment_protocol(experiment_id, include_detailed_steps=True)

        if "error" in protocol:
            return f"❌ {protocol['error']}"

        protocol_text = f"🧪 **Experiment Protocol: {experiment_id}**\n\n"
        protocol_text += f"**Title**: {protocol.get('title', 'N/A')}\n"
        protocol_text += f"**Overview**: {protocol.get('overview', 'N/A')}\n\n"

        if 'steps' in protocol:
            protocol_text += "**Detailed Steps:**\n"
            for i, step in enumerate(protocol['steps'], 1):
                protocol_text += f"{i}. **{step.get('description', 'N/A')}**\n"
                if 'duration' in step:
                    protocol_text += f"   ⏱️ Duration: {step['duration']}\n"
                if 'temperature' in step:
                    protocol_text += f"   🌡️ Temperature: {step['temperature']}\n"
                if 'safety_notes' in step:
                    protocol_text += f"   ⚠️ Safety: {step['safety_notes']}\n"
                protocol_text += "\n"

        if 'safety_requirements' in protocol:
            protocol_text += "**🛡️ Safety Requirements:**\n"
            for req in protocol['safety_requirements']:
                protocol_text += f"• {req}\n"
            protocol_text += "\n"

        if 'equipment_needed' in protocol:
            protocol_text += "**🔧 Equipment Needed:**\n"
            for eq in protocol['equipment_needed']:
                protocol_text += f"• {eq}\n"
            protocol_text += "\n"

        protocol_text += "⚠️ **Important**: This protocol is for educational/research purposes. Always follow laboratory safety guidelines and consult with qualified personnel."

        return protocol_text

    except Exception as e:
        return f"❌ Failed to get protocol: {str(e)}"

def create_experiment_workflow(experiment_ids: str, workflow_name: str) -> str:
    """Create a workflow from multiple experiments"""
    if not mcp_server:
        return "❌ MCP server not available"

    try:
        # Parse experiment IDs
        exp_ids = [eid.strip() for eid in experiment_ids.split(',') if eid.strip()]

        if len(exp_ids) < 2:
            return "❌ Please provide at least 2 experiment IDs separated by commas"

        workflow = mcp_server.create_workflow_from_experiments(exp_ids, workflow_name or "Custom Workflow")

        if "error" in workflow:
            return f"❌ {workflow['error']}"

        workflow_text = f"🔬 **Workflow Created: {workflow_name}**\n\n"
        workflow_text += f"**Experiments**: {', '.join(exp_ids)}\n"
        workflow_text += f"**Steps**: {len(workflow.get('steps', []))}\n\n"

        if 'steps' in workflow:
            workflow_text += "**Workflow Steps:**\n"
            for i, step in enumerate(workflow['steps'], 1):
                workflow_text += f"{i}. {step.get('experiment_id', 'N/A')}\n"

        workflow_text += "\n✅ Workflow ready for execution!"

        return workflow_text

    except Exception as e:
        return f"❌ Failed to create workflow: {str(e)}"

# Create the Gradio interface
def create_interface():
    """Create the main Gradio interface"""

    with gr.Blocks(title="QuLab Infinite - Scientific Experimentation Platform",
                   theme=gr.themes.Soft()) as interface:

        gr.Markdown("""
        # 🧬 QuLab Infinite
        ## Universal Materials Science & Quantum Simulation Laboratory

        **The most comprehensive scientific experimentation platform ever created**

        Access **1,532+ scientific tools** across **220+ specialized laboratories** covering every conceivable type of experiment, reaction, analysis, and scientific process.
        """)

        if mcp_error:
            gr.Markdown(f"⚠️ **Warning**: MCP Server initialization failed: {mcp_error}")
            gr.Markdown("Some features may not be available. The API endpoints are still functional.")

        with gr.Tabs():

            # Overview Tab
            with gr.TabItem("🏠 Overview"):
                with gr.Row():
                    with gr.Column(scale=2):
                        gr.Markdown("""
                        ## 📊 Server Statistics
                        - **Total Tools**: 1,532+
                        - **Laboratory Tools**: 1,506
                        - **Experiment Tools**: 26
                        - **Laboratories**: 220+
                        - **Scientific Domains**: 15+ major categories

                        ## ⚠️ Accuracy Guidelines
                        - **Real Algorithms**: ±1-3% error margin
                        - **Simulations**: ±3-15% error margin
                        - **Experiments**: ±5-25% error margin
                        """)

                    with gr.Column(scale=1):
                        status_indicator = "🟢 **Fully Operational**" if mcp_server else "🟡 **Limited Functionality**"
                        gr.Markdown(f"### System Status\n{status_indicator}")

                        if mcp_server:
                            tool_count = len(mcp_server.tools) + len(mcp_server.experiment_tools)
                            gr.Markdown(f"**Tools Available**: {tool_count}")

            # Tool Explorer Tab
            with gr.TabItem("🔍 Tool Explorer"):
                with gr.Row():
                    with gr.Column():
                        search_query = gr.Textbox(
                            label="🔍 Search Tools",
                            placeholder="Enter keywords (e.g., 'organic', 'NMR', 'thermodynamics')",
                            lines=1
                        )
                        category_filter = gr.Dropdown(
                            choices=["all", "lab", "experiment"],
                            value="all",
                            label="📂 Category Filter"
                        )
                        search_btn = gr.Button("🔍 Search", variant="primary")

                    with gr.Column():
                        tool_results = gr.Textbox(
                            label="📋 Search Results",
                            lines=15,
                            interactive=False
                        )

                search_btn.click(
                    fn=search_tools,
                    inputs=[search_query, category_filter],
                    outputs=tool_results,
                    api_name="search_tools"
                )

                # Quick tool list
                with gr.Accordion("📖 Complete Tool Catalog", open=False):
                    tool_catalog = gr.Textbox(
                        value=format_tool_info(get_tool_categories()) if mcp_server else "MCP server not available",
                        label="All Available Tools",
                        lines=20,
                        interactive=False
                    )

            # Tool Execution Tab
            with gr.TabItem("⚡ Tool Execution"):
                with gr.Row():
                    with gr.Column():
                        tool_name = gr.Textbox(
                            label="🔧 Tool Name",
                            placeholder="Enter exact tool name (e.g., 'experiment.aldol_condensation')",
                            lines=1
                        )
                        tool_params = gr.Textbox(
                            label="⚙️ Parameters (JSON)",
                            placeholder='{"temperature": 25, "concentration": 0.1}',
                            lines=3
                        )
                        execute_btn = gr.Button("🚀 Execute Tool", variant="primary", size="lg")

                    with gr.Column():
                        execution_result = gr.Textbox(
                            label="📊 Execution Result",
                            lines=20,
                            interactive=False
                        )

                execute_btn.click(
                    fn=execute_tool,
                    inputs=[tool_name, tool_params],
                    outputs=execution_result,
                    api_name="execute_tool"
                )

                gr.Markdown("""
                ### 💡 Usage Tips
                - **Tool Names**: Use exact names from the Tool Explorer
                - **Parameters**: JSON format, leave empty for default parameters
                - **Results**: Include error margins and confidence intervals
                - **Safety**: Experimental results are for research purposes only
                """)

            # Experiment Protocols Tab
            with gr.TabItem("🧪 Experiment Protocols"):
                with gr.Row():
                    with gr.Column():
                        experiment_id = gr.Textbox(
                            label="🧪 Experiment ID",
                            placeholder="e.g., 'aldol_condensation', 'nmr_spectroscopy'",
                            lines=1
                        )
                        protocol_btn = gr.Button("📖 Get Protocol", variant="secondary")

                    with gr.Column():
                        protocol_display = gr.Textbox(
                            label="📋 Detailed Protocol",
                            lines=25,
                            interactive=False
                        )

                protocol_btn.click(
                    fn=get_experiment_protocol,
                    inputs=[experiment_id],
                    outputs=protocol_display,
                    api_name="get_protocol"
                )

                gr.Markdown("""
                ### 📚 Available Experiments
                - `aldol_condensation` - Aldol condensation reaction
                - `catalytic_hydrogenation` - Catalytic hydrogenation
                - `nmr_spectroscopy` - NMR spectroscopic analysis
                - `buffer_preparation` - Chemical buffer preparation
                - `recrystallization` - Purification by recrystallization
                """)

            # Workflow Composer Tab
            with gr.TabItem("🔬 Workflow Composer"):
                with gr.Row():
                    with gr.Column():
                        workflow_experiments = gr.Textbox(
                            label="🔗 Experiment IDs",
                            placeholder="e.g., aldol_condensation, recrystallization, nmr_spectroscopy",
                            lines=2
                        )
                        workflow_name = gr.Textbox(
                            label="📝 Workflow Name",
                            placeholder="Custom Synthesis Workflow",
                            lines=1
                        )
                        workflow_btn = gr.Button("🔬 Create Workflow", variant="secondary")

                    with gr.Column():
                        workflow_result = gr.Textbox(
                            label="📊 Workflow Result",
                            lines=15,
                            interactive=False
                        )

                workflow_btn.click(
                    fn=create_experiment_workflow,
                    inputs=[workflow_experiments, workflow_name],
                    outputs=workflow_result,
                    api_name="create_workflow"
                )

                gr.Markdown("""
                ### 🔄 Workflow Examples
                - **Organic Synthesis**: `aldol_condensation, recrystallization, nmr_spectroscopy`
                - **Material Analysis**: `alloy_synthesis, mechanical_testing, surface_analysis`
                - **Drug Discovery**: `molecular_docking, adme_prediction, toxicity_screening`
                """)

    return interface

# Launch the interface
if __name__ == "__main__":
    interface = create_interface()
    interface.launch(
        server_name="0.0.0.0",
        server_port=7860,
        show_api=True,  # Enable Gradio API for external access
        share=False  # Don't create public link for Spaces
    )