diff --git a/docker/Dockerfile b/docker/Dockerfile index b7bbf68ab362aed955d0279f68455b31aadcc90a..8168e902252130afdcba36556ad0850cde715f70 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -5,9 +5,7 @@ FROM ubuntu:22.04 ARG OPENSTRUCTURE_VERSION="2.8.0" ARG SRC_FOLDER="/usr/local/src" ARG CPUS_FOR_MAKE=2 -ARG OPENMM_VERSION="7.7.0" -ARG OPENMM_INCLUDE_PATH="/usr/local/openmm/include/" -ARG OPENMM_LIB_PATH="/usr/local/openmm/lib/" + ARG DEBIAN_FRONTEND=noninteractive # INSTALL SYSTEM DEPS @@ -29,29 +27,15 @@ RUN apt-get update -y && apt-get install -y cmake \ python3-scipy \ python3-pandas \ python3-networkx \ - doxygen \ - swig \ clustalw \ - cython3 \ voronota \ + libopenmm-dev \ + libopenmm-plugins \ + libparasail-dev \ locales && \ # CLEANUP rm -rf /var/lib/apt/lists/* - -# INSTALL OPENMM -################ -RUN cd ${SRC_FOLDER} && \ - wget -O openmm-${OPENMM_VERSION}.tar.gz -nc https://github.com/pandegroup/openmm/archive/${OPENMM_VERSION}.tar.gz && \ - mkdir ${SRC_FOLDER}/openmm-${OPENMM_VERSION} && \ - tar xf openmm-${OPENMM_VERSION}.tar.gz -C ${SRC_FOLDER}/openmm-${OPENMM_VERSION} --strip-components=1 && \ - mkdir -p ${SRC_FOLDER}/openmm-${OPENMM_VERSION}/build && \ - cd ${SRC_FOLDER}/openmm-${OPENMM_VERSION}/build && \ - cmake .. && make -j $CPUS_FOR_MAKE && make install && \ - cd ${SRC_FOLDER}/openmm-${OPENMM_VERSION}/build/python && \ - python3 setup.py build && python3 setup.py install && \ - rm ${SRC_FOLDER}/openmm-${OPENMM_VERSION}.tar.gz && \ - rm -rf ${SRC_FOLDER}/openmm-${OPENMM_VERSION} - + # INSTALL OST ############# RUN cd ${SRC_FOLDER} && \ @@ -61,17 +45,14 @@ RUN cd ${SRC_FOLDER} && \ tar xf openstructure-${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=ON \ - -DENABLE_MM=ON \ + cmake .. -DOPTIMIZE=1 \ + -DENABLE_MM=1 \ + -DOPEN_MM_PLUGIN_DIR=/lib/x86_64-linux-gnu/openmm/plugins \ + -DENABLE_PARASAIL=1 \ -DCOMPILE_TMTOOLS=1 \ - -DOPEN_MM_LIBRARY=$OPENMM_LIB_PATH/libOpenMM.so \ - -DOPEN_MM_INCLUDE_DIR=$OPENMM_INCLUDE_PATH \ - -DOPEN_MM_PLUGIN_DIR=$OPENMM_LIB_PATH/plugins \ - -DENABLE_GFX=ON \ - -DENABLE_GUI=OFF \ - -DENABLE_INFO=OFF \ - -DCMAKE_C_FLAGS="-isystem /usr/include/boost/ -isystem ${OPENMM_INCLUDE_PATH}/include" \ - -DCMAKE_CXX_FLAGS="-isystem /usr/include/boost/ -isystem ${OPENMM_INCLUDE_PATH}/include" && \ + -DENABLE_GFX=1 \ + -DENABLE_GUI=0 \ + -DENABLE_INFO=0 && \ make -j ${CPUS_FOR_MAKE} && \ wget ftp://ftp.wwpdb.org/pub/pdb/data/monomers/components.cif.gz && \ stage/bin/chemdict_tool create components.cif.gz compounds.chemlib pdb && stage/bin/chemdict_tool update ../modules/conop/data/charmm.cif compounds.chemlib charmm && \