diff --git a/docker/Dockerfile b/docker/Dockerfile index 81784dce2d5658aefdee76c0b61f70492867530d..56d87ebcf66e26c5c96dd77ee32e60e89a1fb57e 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -5,7 +5,6 @@ FROM ubuntu:18.04 ARG OPENSTRUCTURE_VERSION="python3_port" ARG SRC_FOLDER="/usr/local/src" ARG CPUS_FOR_MAKE=2 -ARG OPENSTRUCTURE_SHARE="/usr/local/share/ost" ARG MSMS_VERSION="2.6.1" ARG OPENMM_VERSION="7.1.1" ARG OPENMM_INCLUDE_PATH="/usr/local/openmm/include/" @@ -89,8 +88,7 @@ RUN cd ${SRC_FOLDER} && \ 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 && \ - mkdir -p $OPENSTRUCTURE_SHARE && chmod a+rw -R $OPENSTRUCTURE_SHARE && mv compounds.chemlib $OPENSTRUCTURE_SHARE && \ - cmake .. -DCOMPOUND_LIB=$OPENSTRUCTURE_SHARE/compounds.chemlib && \ + 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} @@ -106,3 +104,4 @@ ENV OPENSTRUCTURE_VERSION=$OPENSTRUCTURE_VERSION ENTRYPOINT ["ost"] CMD ["-i"] +