From 648a52c931e740e8339a15efe781f7ae8be2c3a5 Mon Sep 17 00:00:00 2001
From: mm644706215 <ze.ga@qq.com>
Date: Fri, 17 Jan 2025 15:28:15 +0800
Subject: [PATCH] only 3dqsar build

---
 docker-compose_open3dqsar.yml | 24 +++++++++++
 docker/Dockerfile.3dqsar      | 80 +++++++++++++++++++++++++++++++++++
 2 files changed, 104 insertions(+)
 create mode 100644 docker-compose_open3dqsar.yml
 create mode 100644 docker/Dockerfile.3dqsar

diff --git a/docker-compose_open3dqsar.yml b/docker-compose_open3dqsar.yml
new file mode 100644
index 0000000..dbc4929
--- /dev/null
+++ b/docker-compose_open3dqsar.yml
@@ -0,0 +1,24 @@
+version: '3.9'
+
+services:
+  open3dqsar:
+    build:
+      context: docker  # Dockerfile所在目录
+      dockerfile: Dockerfile.3dqsar  # Dockerfile文件名
+    image: hotwa/open3dqsar:latest  # 镜像名称和标签
+    container_name: open3dqsar_container
+    stdin_open: true  # 保持标准输入打开
+    tty: true  # 启用伪终端
+    command: tail -f /dev/null  # 启动时保持容器运行
+    environment:
+      O3_BABEL_PATH: "/usr/bin"
+      O3_GNUPLOT: "/usr/bin/gnuplot"
+      O3_PYMOL: "/usr/bin/pymol"
+      O3_TEMP: "/tmp"
+      O3_QM_ENGINE: "/path/to/orca"  # 如果将来使用 ORCA，可在此处设置路径
+      O3_CS3D: "/path/to/cs3d"  # 如果需要 CS3D 功能，可在此处设置路径
+      O3_MD_GRID_PATH: "/path/to/mdgrid"  # 如果需要 MD GRID，可在此处设置路径
+    volumes:
+      - ./data:/Open3DQSAR/data  # 将本地目录映射到容器中，便于保存数据
+    ports:
+      - "8080:8080"  # 可根据需要暴露其他服务端口
\ No newline at end of file
diff --git a/docker/Dockerfile.3dqsar b/docker/Dockerfile.3dqsar
new file mode 100644
index 0000000..3eef335
--- /dev/null
+++ b/docker/Dockerfile.3dqsar
@@ -0,0 +1,80 @@
+# 第一阶段：构建阶段
+FROM ubuntu:22.04 AS builder
+
+# 设置环境变量
+ENV DEBIAN_FRONTEND=noninteractive
+
+# 更新系统、安装依赖并清理缓存
+RUN apt update && apt upgrade -y && \
+    apt install -y \
+    build-essential \
+    gcc \
+    g++ \
+    gfortran \
+    cmake \
+    make \
+    wget \
+    tar \
+    libatlas-base-dev \
+    liblapacke-dev \
+    libblas-dev \
+    git \
+    libedit-dev \
+    zlib1g-dev \
+    openbabel \
+    libeigen3-dev \
+    automake \
+    autoconf \
+    libtool \
+    vim \
+    gnuplot \
+    pymol \
+    && ln -s /usr/bin/obabel /usr/bin/babel \
+    && apt clean \
+    && rm -rf /var/lib/apt/lists/*
+
+# 克隆 Open3DQSAR 仓库
+RUN git clone https://github.com/UnixJunkie/Open3DQSAR
+
+# 进入 Open3DQSAR 目录并构建
+WORKDIR /Open3DQSAR/open3dqsar
+RUN ./bootstrap && \
+    ./configure --with-atlas && \
+    make -j$(nproc) && \
+    make install
+
+# 第二阶段：运行阶段
+FROM ubuntu:22.04
+
+# 设置环境变量
+ENV DEBIAN_FRONTEND=noninteractive \
+    O3_BABEL_PATH=/usr/bin \
+    O3_GNUPLOT=/usr/bin/gnuplot \
+    O3_PYMOL=/usr/bin/pymol \
+    O3_TEMP_PATH=/tmp \
+    O3_QM_ENGINE=/usr/local/bin/orca \
+    O3_MD_GRID_PATH=/usr/bin/mdgrid \
+    O3_CS3D=/usr/bin/cs3d
+
+# 安装运行时依赖
+RUN apt update && apt install -y \
+    libatlas-base-dev \
+    liblapacke-dev \
+    libblas-dev \
+    openbabel \
+    gnuplot \
+    pymol \
+    && ln -s /usr/bin/obabel /usr/bin/babel \
+    && apt clean \
+    && rm -rf /var/lib/apt/lists/*
+
+# 从构建阶段复制构建结果
+COPY --from=builder /usr/local/bin /usr/local/bin
+COPY --from=builder /Open3DQSAR /Open3DQSAR
+
+# 进入测试目录并运行测试脚本
+WORKDIR /Open3DQSAR/open3dqsar/test
+RUN ./test.sh > test.log 2>&1 &
+
+# 设置容器启动时的默认命令（保持容器运行）
+ENTRYPOINT ["tail", "-f", "/dev/null"]
\ No newline at end of file