Merge branch 'stephenturner/trunk' into develop

.dockerignore

+Dockerfile
+.dockerignore
+README.md
\ No newline at end of file

Dockerfile

+FROM ubuntu:22.04
+
+ENV TZ="Europe/Amsterdam"
+RUN apt-get update && \
+    apt-get install -yq tzdata && \
+    ln -fs /usr/share/zoneinfo/Europe/Amsterdam /etc/localtime && \
+    dpkg-reconfigure -f noninteractive tzdata && \
+    apt install -y build-essential cmake zlib1g-dev git libeigen3-dev
+
+WORKDIR /build
+
+# Build and install libcifpp
+# https://github.com/PDB-REDO/libcifpp
+RUN cd /build && \
+    git clone https://github.com/PDB-REDO/libcifpp.git && \
+    cd libcifpp && \
+    cmake -S . -B build -DCMAKE_BUILD_TYPE=Release \
+		-DBUILD_TESTING=OFF -DCIFPP_DOWNLOAD_CCD=OFF && \
+    cmake --build build -j $(nproc) && \
+    cmake --install build && \
+    echo "libcifpp installed"
+
+# Build and install libmcfp
+# https://github.com/mhekkel/libmcfp
+RUN cd /build && \
+    git clone https://github.com/mhekkel/libmcfp.git && \
+    cd libmcfp && \
+    cmake -S . -B build -DBUILD_TESTING=OFF && \
+    cmake --build build -j $(nproc) && \
+    cmake --install build && \
+    echo "libmcfp installed"
+
+# Build and install dssp
+COPY . /src
+RUN cd /src && \
+	rm -rf build && \
+    mkdir build && \
+    cmake -S . -B build -DCMAKE_BUILD_TYPE=Release -DBUILD_TESTING=OFF && \
+    cmake --build build -j $(nproc) && \
+    cmake --install build && \
+    echo "dssp installed" && \
+    rm -rf /src /build
+
+WORKDIR /data
+ENTRYPOINT ["mkdssp"]
\ No newline at end of file

README.md

@@ -33,7 +33,7 @@ Make sure you install [libcif++](https://github.com/PDB-REDO/libcifpp) and [libm
 
 
 After that, building should be as easy as typing:
 After that, building should be as easy as typing:
 
 
-```bash
+```console
 git clone https://github.com/PDB-REDO/dssp.git
 git clone https://github.com/PDB-REDO/dssp.git
 cd dssp
 cd dssp
 mkdir build
 mkdir build
@@ -46,3 +46,32 @@ Usage
 -----
 -----
 
 
 See [manual page](doc/mkdssp.md) for more info. Or even better, see the [DSSP website](https://pdb-redo.eu/dssp).
 See [manual page](doc/mkdssp.md) for more info. Or even better, see the [DSSP website](https://pdb-redo.eu/dssp).
+
+Docker
+------
+
+Build the image yourself:
+
+```console
+git clone https://github.com/PDB-REDO/dssp.git
+cd dssp
+sudo docker build -t dssp .
+```
+
+Or pull from Docker Hub:
+
+```console
+sudo docker pull stephenturner/dssp && docker tag stephenturner/dssp dssp
+```
+
+Usage:
+
+```console
+sudo docker run --rm dssp
+```
+
+To run dssp on the file `/srv/data/pdb/pdb/cb/pdb1cbs.ent.gz`:
+
+```console
+sudo docker run --rm -it -v /srv/data/pdb/pdb:/tmp/pdb dssp /tmp/pdb/cb/pdb1cbs.ent.gz
+```