1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
|
#############
# New Dockerfile for MMB 4.0.0.
#
#############
#Download base image
#FROM ubuntu:22.04 as OSSetup
FROM samuelflores/molmodel:v3.1.0 as MolModelImage
#############
# Build MMB
#############
# Clone specifically version 4.0.0 of MMB:
RUN git clone -b v4.0.0 https://github.com/samuelflores/MMB.git /github/MMB
RUN mkdir /github/MMB/build
RUN mkdir /github/MMB/documentation
WORKDIR /github/MMB/documentation
RUN wget http://pe1.scilifelab.se/MMB-annex//MMB.4.tutorial.pdf
RUN wget http://pe1.scilifelab.se/MMB-annex//MMB.4.Reference-Guide.pdf
WORKDIR /github/MMB/build
#RUN git checkout tags/v4.0.0
# Important to specify Release build. Otherwise will not link with SimTKCommon properly.
RUN cmake -DGEMMI_DIR=/github/gemmi -DSEQAN_DIR=/github/seqan -DCMAKE_BUILD_TYPE=Release ..
RUN make -j8
RUN make install
#############
#############
# Set up environment
#############
#inherit LD_LIBRARY_PATH directly from samuelflores/molmodel
#ENV LD_LIBRARY_PATH /usr/local/lib
ENV PATH "/usr/local/bin:$PATH"
RUN chmod a+x /github/MMB/scripts/05-MMB-splash
RUN cp /github/MMB/scripts/05-MMB-splash /etc/update-motd.d/
RUN cat "/etc/update-motd.d/00-header" >> /root/.bashrc
# Now on startup, /root/.bashrc should be read an a slightly informative splash message should appear:
RUN cat "/etc/update-motd.d/05-MMB-splash" >> /root/.bashrc
WORKDIR /work
RUN cp /github/MMB/include/resources/parameters.csv .
#############
# Done!
#############
|
