Commit 18921fa8 by Maarten L. Hekkelman

Updated for newer code

parent 24c657e5
FROM ubuntu:20.04
FROM ubuntu:22.04
ENV TZ="America/New_York"
ENV TZ="Europe/Amsterdam"
RUN apt-get update && \
apt-get install -yq tzdata && \
ln -fs /usr/share/zoneinfo/America/New_York /etc/localtime && \
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
......@@ -12,10 +12,11 @@ WORKDIR /build
# Build and install libcifpp
# https://github.com/PDB-REDO/libcifpp
RUN cd /build && \
git clone https://github.com/PDB-REDO/libcifpp.git --recurse-submodules && \
git clone https://github.com/PDB-REDO/libcifpp.git && \
cd libcifpp && \
cmake -S . -B build -DCMAKE_INSTALL_PREFIX=/root/.local -DCMAKE_BUILD_TYPE=Release && \
cmake --build build && \
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"
......@@ -24,19 +25,18 @@ RUN cd /build && \
RUN cd /build && \
git clone https://github.com/mhekkel/libmcfp.git && \
cd libmcfp && \
mkdir build && \
cd build && \
cmake .. && \
cmake --build . && \
cmake --install . && \
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 -DCMAKE_PREFIX_PATH=/root/.local/lib/cmake/cifpp/ && \
cmake --build 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
......
......@@ -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:
```bash
```console
git clone https://github.com/PDB-REDO/dssp.git
cd dssp
mkdir build
......@@ -50,21 +50,28 @@ See [manual page](doc/mkdssp.md) for more info. Or even better, see the [DSSP we
Docker
------
Build the image yourself:
Build the image yourself:
```bash
```console
git clone https://github.com/PDB-REDO/dssp.git
docker build -t dssp .
cd dssp
sudo docker build -t dssp .
```
Or pull from Docker Hub:
```bash
docker pull stephenturner/dssp && docker tag stephenturner/dssp dssp
```console
sudo docker pull stephenturner/dssp && docker tag stephenturner/dssp dssp
```
Usage:
```bash
docker run --rm dssp
```
\ No newline at end of file
```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
```
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