# ============ 构建阶段 ============
FROM ubuntu:24.04 AS builder

ENV DEBIAN_FRONTEND=noninteractive

# 配置镜像源（使用阿里云镜像）
RUN <<EOF
sed -i 's@//.*archive.ubuntu.com@//mirrors.aliyun.com@g' /etc/apt/sources.list
sed -i 's@//.*security.ubuntu.com@//mirrors.aliyun.com@g' /etc/apt/sources.list
EOF

# 安装构建依赖
RUN <<EOF
apt-get update
apt-get install -y \
    git \
    build-essential \
    libboost-all-dev \
    swig \
    python3-dev \
    python3-pip \
    python3-venv
rm -rf /var/lib/apt/lists/*
EOF

# 创建构建虚拟环境并安装必要的 Python 包
RUN <<EOF
echo "创建构建虚拟环境..."
python3 -m venv /opt/build-venv
echo "配置 pip 镜像源..."
/opt/build-venv/bin/pip config set global.index-url https://pypi.tuna.tsinghua.edu.cn/simple
echo "安装构建依赖包..."
/opt/build-venv/bin/pip install numpy packaging setuptools wheel
echo "构建环境准备完成"
EOF

# 克隆 AutoDock Vina 源码
ARG VINA_VERSION=1.2.7
RUN <<EOF
git clone https://github.com/ccsb-scripps/AutoDock-Vina.git /tmp/AutoDock-Vina
cd /tmp/AutoDock-Vina
git checkout v${VINA_VERSION}
EOF

# 编译 Python wheel 包
RUN <<EOF
cd /tmp/AutoDock-Vina
echo "AutoDock Vina 源码结构:"
find . -name "setup.py" -type f
echo "检查 build/python 目录:"
ls -la build/python/ 2>/dev/null || echo "build/python 目录不存在"
echo "检查根目录的 setup.py:"
ls -la setup.py 2>/dev/null || echo "根目录没有 setup.py"

# 尝试在根目录构建
if [ -f "setup.py" ]; then
    echo "在根目录构建 wheel 包..."
    /opt/build-venv/bin/python setup.py bdist_wheel
else
    echo "在 build/python 目录构建 wheel 包..."
    cd build/python
    /opt/build-venv/bin/python setup.py bdist_wheel
fi

echo "构建完成，查找所有 wheel 文件:"
find /tmp/AutoDock-Vina -name "*.whl" -type f
mkdir -p /wheels
find /tmp/AutoDock-Vina -name "*.whl" -type f -exec cp {} /wheels/ \;
echo "复制的 wheel 文件:"
ls -la /wheels/
EOF

# 编译二进制可执行文件
RUN <<EOF
cd /tmp/AutoDock-Vina/build/linux/release
make
mkdir -p /binaries
cp vina /binaries/
cp vina_split /binaries/
EOF

# ============ 运行阶段 ============
FROM ubuntu:24.04

ENV DEBIAN_FRONTEND=noninteractive

# 配置镜像源（使用阿里云镜像）
RUN <<EOF
sed -i 's@//.*archive.ubuntu.com@//mirrors.aliyun.com@g' /etc/apt/sources.list
sed -i 's@//.*security.ubuntu.com@//mirrors.aliyun.com@g' /etc/apt/sources.list
EOF

# 安装运行时依赖
RUN <<EOF
apt-get update
apt-get install -y \
    python3 \
    python3-pip \
    python3-venv \
    libboost-system1.83.0 \
    libboost-thread1.83.0 \
    libboost-serialization1.83.0 \
    libboost-filesystem1.83.0 \
    libboost-program-options1.83.0
rm -rf /var/lib/apt/lists/*
EOF

# 配置 pip 镜像源
RUN pip3 config set global.index-url https://pypi.tuna.tsinghua.edu.cn/simple

# 创建虚拟环境（解决 Python 3.12 PEP 668 保护问题）
RUN <<EOF
echo "创建虚拟环境..."
python3 -m venv /opt/venv
echo "虚拟环境创建完成，检查路径:"
ls -la /opt/venv/bin/
echo "升级 pip..."
/opt/venv/bin/pip install --upgrade pip
echo "虚拟环境准备完成"
EOF

# 从构建阶段复制 wheel 包并安装到虚拟环境
COPY --from=builder /wheels/*.whl /tmp/
RUN <<EOF
/opt/venv/bin/pip install /tmp/*.whl
rm -rf /tmp/*.whl
EOF

# 设置虚拟环境路径
ENV PATH="/opt/venv/bin:$PATH"

# 从构建阶段复制二进制文件
COPY --from=builder /binaries/* /usr/local/bin/
RUN chmod +x /usr/local/bin/vina*

# 设置工作目录
WORKDIR /app

# 创建启动脚本
RUN <<EOF
cat > /entrypoint.sh << 'SCRIPT_EOF'
#!/bin/bash
echo "AutoDock Vina 环境已准备就绪 (Ubuntu 24.04 + Python 3.12 + Boost 1.83.0)"
echo "虚拟环境: \$(which python)"
echo "Python 版本: \$(python --version 2>&1)"
echo "Python 绑定测试:"
python -c "from vina import Vina; print('Vina Python 绑定可用')" 2>/dev/null || echo "Python 绑定不可用"
echo "命令行工具: vina --version"
vina --version 2>/dev/null || echo "vina 命令不可用"
echo "Boost 库信息:"
ldd /usr/local/bin/vina | grep boost || echo "无法获取 Boost 信息"
if [ "\$#" -eq 0 ]; then
    echo "进入交互模式..."
    exec /bin/bash
else
    echo "执行命令: \$@"
    exec "\$@"
fi
SCRIPT_EOF
chmod +x /entrypoint.sh
EOF

# 设置入口点
ENTRYPOINT ["/entrypoint.sh"]

# 默认命令
CMD ["bash"]