# syntax=docker/dockerfile:1
# NOTE: Building this image require's docker version >= 23.0.
#
# For reference:
# - https://docs.docker.com/build/dockerfile/frontend/#stable-channel
ARG TAG_VERSION="22.04"
FROM ubuntu:${TAG_VERSION}
ARG HTTP_PROXY
ARG HTTPS_PROXY
ENV http_proxy=${HTTP_PROXY}
ENV https_proxy=${HTTPS_PROXY}
ARG DEBIAN_FRONTEND="noninteractive"
ENV DEBIAN_FRONTEND=${DEBIAN_FRONTEND}
ARG ROOT_PASSWD="root"
ENV ROOT_PASSWD=${ROOT_PASSWD}
ENV SSH_PORT=3322
SHELL ["/bin/bash", "-c"]

# Set working directory
WORKDIR /app

# base tools
RUN <<EOT
#!/bin/bash
apt-get update
apt-get install -y wget curl htop vim openssh-server python3 python3-pip tzdata git zip bzip2 libgl1-mesa-glx g++ sudo software-properties-common build-essential
. ~/.bashrc
# Configure SSH for password and public key authentication
mkdir ~/.ssh
printf "Host * \n    ForwardAgent yes\nHost *\n    StrictHostKeyChecking no" > ~/.ssh/config
cp /etc/ssh/sshd_config /etc/ssh/sshd_config.bak
sed -i 's/#PermitRootLogin prohibit-password/PermitRootLogin yes/' /etc/ssh/sshd_config
sed -i 's/#PasswordAuthentication yes/PasswordAuthentication yes/' /etc/ssh/sshd_config
sed -i 's/#PubkeyAuthentication yes/PubkeyAuthentication yes/' /etc/ssh/sshd_config
sed -i 's/^\(\s*\)GSSAPIAuthentication yes/\1GSSAPIAuthentication no/' /etc/ssh/ssh_config
sed -i "s/^#Port 22/Port ${SSH_PORT}/" /etc/ssh/sshd_config
sudo sed -i "s/#   Port 22/Port ${SSH_PORT}/" /etc/ssh/ssh_config
ssh-keygen -t rsa -b 4096 -f /root/.ssh/id_rsa -N "" <<< y
cat ~/.ssh/id_rsa.pub >> ~/.ssh/auth
cat /root/.ssh/id_rsa.pub >> /root/.ssh/authorized_keys
cat /root/.ssh/id_rsa.pub >> /root/.ssh/authorized_keys2
chmod 600 /root/.ssh/authorized_keys
chmod 600 /root/.ssh/authorized_keys2
mkdir /var/run/sshd
echo "root:${ROOT_PASSWD}" | chpasswd
mkdir -p ~/.pip
apt-get clean && rm -rf /var/lib/apt/lists/*
EOT

# Copy files
COPY .condarc mutation.py test.list _foldxLinux64.tar_.gz EvoEF2-master.zip install_scwrl4.0.2_64bit_2020_linux .condarc /app

ARG CONDA_ENV_NAME="mutation"
ENV CONDA_ENV_NAME=${CONDA_ENV_NAME}
ARG PYTHON_VERSION="3.10"
ENV PYTHON_VERSION=${PYTHON_VERSION}
# https://github.com/opendatalab/PDF-Extract-Kit
RUN <<EOT
#!/bin/bash
unzip EvoEF2-master.zip
chmod +x EvoEF2-master/build.sh
cd EvoEF2-master
chmod +x ./build.sh
./build.sh
cd ..
tar zxvf _foldxLinux64.tar_.gz
chmod +x install_scwrl4.0.2_64bit_2020_linux
echo -e "Y\nLicense Holder Name" | ./install_scwrl4.0.2_64bit_2020_linux ./
# install miniconda
wget -qO- https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh -O /tmp/miniconda.sh
bash /tmp/miniconda.sh -b -p /opt/conda 
rm /tmp/miniconda.sh 
ln -s /opt/conda/etc/profile.d/conda.sh /etc/profile.d/conda.sh
echo ". /opt/conda/etc/profile.d/conda.sh" >> ~/.bashrc 
. /opt/conda/etc/profile.d/conda.sh 
conda init bash
conda config --set show_channel_urls true
# 配置 .condarc 文件
cat <<EOF > ~/.condarc
channels:
  - conda-forge
  - bioconda
  - pytorch
  - pytorch-nightly
  - nvidia
  - defaults
  - r
  - https://levinthal:paradox@conda.graylab.jhu.edu
show_channel_urls: true
EOF
source /opt/conda/etc/profile.d/conda.sh
conda create -n ${CONDA_ENV_NAME} python=${PYTHON_VERSION} click loguru biopython pymol-open-source pyrosetta -y
conda activate ${CONDA_ENV_NAME}
rm -rf EvoEF2-master.zip
EOT

VOLUME ["/app"]

EXPOSE 3322

CMD ["/usr/sbin/sshd", "-D"]