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FROM ubuntu:22.04
# ARGUMENTS
###########
ARG OPENSTRUCTURE_VERSION="2.11.1"
ARG SRC_FOLDER="/usr/local/src"
ARG CPUS_FOR_MAKE=2
ARG DEBIAN_FRONTEND=noninteractive
# INSTALL SYSTEM DEPS
#####################
RUN apt-get update -y && apt-get install -y cmake \
g++ \
gfortran \
wget \
tar \
libsqlite3-dev \
sip-dev \
libtiff-dev \
libfftw3-dev \
libeigen3-dev \
libboost-all-dev \
libpng-dev \
python3-all \
python3-numpy \
python3-scipy \
python3-pandas \
python3-networkx \
clustalw \
voronota \
libopenmm-dev \
libopenmm-plugins \
libparasail-dev \
locales && \
# CLEANUP
rm -rf /var/lib/apt/lists/*
# INSTALL OST
#############
RUN cd ${SRC_FOLDER} && \
# copy ost release
wget -O openstructure-${OPENSTRUCTURE_VERSION}.tar.gz -nc https://git.scicore.unibas.ch/schwede/openstructure/-/archive/${OPENSTRUCTURE_VERSION}/openstructure-${OPENSTRUCTURE_VERSION}.tar.gz && \
mkdir openstructure-${OPENSTRUCTURE_VERSION} && \
tar xf openstructure-${OPENSTRUCTURE_VERSION}.tar.gz -C ${SRC_FOLDER}/openstructure-${OPENSTRUCTURE_VERSION} --strip-components=1 && \
mkdir -p ${SRC_FOLDER}/openstructure-${OPENSTRUCTURE_VERSION}/build && \
cd ${SRC_FOLDER}/openstructure-${OPENSTRUCTURE_VERSION}/build && \
cmake .. -DOPTIMIZE=1 \
-DENABLE_MM=1 \
-DOPEN_MM_PLUGIN_DIR=/lib/x86_64-linux-gnu/openmm/plugins \
-DENABLE_PARASAIL=1 \
-DCOMPILE_TMTOOLS=1 \
-DENABLE_GFX=1 \
-DENABLE_GUI=0 \
-DENABLE_INFO=0 && \
make -j ${CPUS_FOR_MAKE} && \
wget https://files.wwpdb.org/pub/pdb/data/monomers/components.cif.gz && \
stage/bin/chemdict_tool create components.cif.gz compounds.chemlib pdb -i && stage/bin/chemdict_tool update ../modules/conop/data/charmm.cif compounds.chemlib charmm && \
cmake .. -DCOMPOUND_LIB=${SRC_FOLDER}/openstructure-${OPENSTRUCTURE_VERSION}/build/compounds.chemlib && \
make -j ${CPUS_FOR_MAKE} && make check && make install && \
rm ${SRC_FOLDER}/openstructure-${OPENSTRUCTURE_VERSION}.tar.gz && \
rm -rf ${SRC_FOLDER}/openstructure-${OPENSTRUCTURE_VERSION}
# ENVIRONMENT
#############
WORKDIR /home
ENV OST_ROOT="/usr/local"
ENV LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/usr/local/openmm/lib/"
ENV OPENSTRUCTURE_VERSION=$OPENSTRUCTURE_VERSION
ENTRYPOINT ["ost"]
CMD ["-i"]
|
