CHANGELOG.txt

+Changes in Release 4.3.1
+--------------------------------------------------------------------------------
+
+* Several minor bug fixes, improvements
+
+
 Changes in Release 4.3.0
 --------------------------------------------------------------------------------
 

CMakeLists.txt

@@ -12,7 +12,7 @@ cmake_policy(SET CMP0060 NEW)
 
 set (QMEAN_VERSION_MAJOR 4)
 set (QMEAN_VERSION_MINOR 3)
-set (QMEAN_VERSION_PATCH 0)
+set (QMEAN_VERSION_PATCH 1)
 set (QMEAN_VERSION_STRING ${QMEAN_VERSION_MAJOR}.${QMEAN_VERSION_MINOR}.${QMEAN_VERSION_PATCH} )
 
 set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} ${CMAKE_SOURCE_DIR}/cmake_support)
@@ -74,7 +74,7 @@ set(PYTHON_MODULE_PATH "python${Python_VERSION_MAJOR}.${Python_VERSION_MINOR}/si
 
 setup_boost()
 
-find_package(OPENSTRUCTURE 2.3.0 REQUIRED
+find_package(OPENSTRUCTURE 2.4.0 REQUIRED
              COMPONENTS mol seq seq_alg mol_alg conop db)
 
 include_directories(${Boost_INCLUDE_DIRS}

doc/source/conf.py

@@ -70,9 +70,9 @@ copyright = u'2016-2020, Gabriel Studer'
 # built documents.
 #
 # The short X.Y version.
-release = '4.3.0'
+release = '4.3.1'
 # The full version, including alpha/beta/rc tags.
-release = '4.3.0'
+release = '4.3.1'
 
 # The language for content autogenerated by Sphinx. Refer to documentation
 # for a list of supported languages.

docker/Dockerfile

@@ -164,6 +164,7 @@ RUN set -eo pipefail; \
     /usr/bin/sed -i 's/\/cluster\/toolkit\/production\/bioprogs\/psipred\/bin/\/usr\/local\/bin/g' scripts/HHPaths.pm; \
     /usr/bin/sed -i 's/\/cluster\/toolkit\/production\/bioprogs\/psipred\/data/\/usr\/local\/data/g' scripts/HHPaths.pm; \
     /usr/bin/sed -i 's/\/cluster\/toolkit\/production\/bioprogs\/blast\/bin/\/usr\/local\/bin/g' scripts/HHPaths.pm; \
+    /usr/bin/sed -i 's/\/cluster\/databases\/dssp\/bin\/dsspcmbi//g' scripts/HHPaths.pm; \
     _hhblts_cmke=""; \
     if test ${OPT_FOR_CPU} -eq 0; then \
        _hhblts_cmke="-DHAVE_SSE2=1"; \
@@ -223,7 +224,7 @@ RUN set -eo pipefail; \
 # Install OpenStructure
 #
 # Version can be switched via --build-arg OST_VERSION="<TAG|BRANCH>"
-ARG OST_VERSION="2.2.0"
+ARG OST_VERSION="2.3.0"
 ENV VERSION_OPENSTRUCTURE=$OST_VERSION
 RUN set -eo pipefail; \
     # \
@@ -286,7 +287,7 @@ RUN set -eo pipefail; \
 # Install QMEAN
 #
 # Version can be switched via --build-arg QMEAN_VERSION="<TAG|BRANCH>"
-ARG QMEAN_VERSION="4.2.0"
+ARG QMEAN_VERSION="4.3.0"
 ENV VERSION_QMEAN=$QMEAN_VERSION
 RUN set -eo pipefail; \
     # \

docker/README.md

@@ -105,12 +105,12 @@ downloaded by either pulling it yourself or let Docker pull it first time you
 run it. To actively pull, use the following command:
 
 ```terminal
-$ docker pull registry.scicore.unibas.ch/schwede/qmean:4.2.0
-4.2.0: Pulling from schwede/qmean
+$ docker pull registry.scicore.unibas.ch/schwede/qmean:latest
+latest: Pulling from schwede/qmean
 ...
 Digest: sha256:db53a753d46b2525051478f9fa273df2b47a69100663eb70d538b461d52743d5
-Status: Downloaded newer image for registry.scicore.unibas.ch/schwede/qmean:4.2.0
-registry.scicore.unibas.ch/schwede/qmean:4.2.0
+Status: Downloaded newer image for registry.scicore.unibas.ch/schwede/qmean:latest
+registry.scicore.unibas.ch/schwede/qmean:latest
 $
 ```
 
@@ -189,7 +189,7 @@ Having everything setup, you can score `model.pdb` with SEQRES data stored in
 `seqres.fasta` using QMEANDisCo:
 
 ```terminal
-docker run --workdir $(pwd) -v $(pwd):$(pwd) -v <PATH_TO_LOCAL_UNICLUST>:/uniclust30 -v <PATH_TO_LOCAL_QMTL>:/qmtl registry.scicore.unibas.ch/schwede/qmean:4.2.0 run_qmean.py model.pdb --seqres seqres.fasta
+docker run --workdir $(pwd) -v $(pwd):$(pwd) -v <PATH_TO_LOCAL_UNICLUST>:/uniclust30 -v <PATH_TO_LOCAL_QMTL>:/qmtl registry.scicore.unibas.ch/schwede/qmean:latest run_qmean.py model.pdb --seqres seqres.fasta
 ```
 
 Additionally to the mounts specified above, the current working directory 
@@ -199,7 +199,7 @@ as workdir.
 The following gives more details on additional command line arguments:
 
 ```terminal
-docker run registry.scicore.unibas.ch/schwede/qmean:4.2.0 run_qmean.py --help
+docker run registry.scicore.unibas.ch/schwede/qmean:latest run_qmean.py --help
 ```
 
 <a name="singularity"></a>Singularity
@@ -208,7 +208,7 @@ docker run registry.scicore.unibas.ch/schwede/qmean:4.2.0 run_qmean.py --help
 A Singularity Image can directly be pulled & build from our registry:
 
 ```terminal
-singularity build qmean_container.sif docker://registry.scicore.unibas.ch/schwede/qmean:4.2.0
+singularity build qmean_container.sif docker://registry.scicore.unibas.ch/schwede/qmean:latest
 ```
 
 Singularity allows to directly access the current working directory from within the container,

pymod/mqa_result_membrane.py

@@ -185,14 +185,11 @@ def GenerateEnergyGapPlot(energy, path):
     ax.spines['top'].set_visible(False)
     ax.xaxis.set_ticks_position('bottom')
     ax.yaxis.set_ticks_position('left')
-    ax.set_xticks(xtick_positions, xtick_labels)
-
+    ax.set_xticks(xtick_positions)
+    ax.set_xticklabels(xtick_labels)
     fig.savefig(path)
 
 
-
-
-
 LSCORES_TABLE_HEADER='''\
 This file contains local scores calculated by the QMEAN scoring function.