diff --git a/CHANGELOG.txt b/CHANGELOG.txt index 5f9bc2b36e8823186f9f2df44f2a706239cfbc37..db56f26f6629552e82d8cfe282fa09b1e119a2b2 100644 --- a/CHANGELOG.txt +++ b/CHANGELOG.txt @@ -1,3 +1,9 @@ +Changes in Release 2.6.1 +-------------------------------------------------------------------------------- + + * Bugfix in DockQ computation when using ost.mol.scoring + + Changes in Release 2.6.0 -------------------------------------------------------------------------------- diff --git a/CMakeLists.txt b/CMakeLists.txt index f8dc63080242f57e5c5edf4fa34c9db0a72c4f77..7a659871bf319f7f99ed8ddcbce1d581f191bb9f 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -15,7 +15,7 @@ project(OpenStructure CXX C) set (CMAKE_EXPORT_COMPILE_COMMANDS 1) set (OST_VERSION_MAJOR 2) set (OST_VERSION_MINOR 6) -set (OST_VERSION_PATCH 0) +set (OST_VERSION_PATCH 1) set (OST_VERSION_STRING ${OST_VERSION_MAJOR}.${OST_VERSION_MINOR}.${OST_VERSION_PATCH} ) set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} ${PROJECT_SOURCE_DIR}/cmake_support) include(OST) diff --git a/docker/Dockerfile b/docker/Dockerfile index f2924ede64d7ea85e398986b16fd907c3fc596c2..4f7de8f9a7e3f0deb4d9b49d5c4e417b4c289049 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -2,7 +2,7 @@ FROM ubuntu:22.04 # ARGUMENTS ########### -ARG OPENSTRUCTURE_VERSION="2.6.0" +ARG OPENSTRUCTURE_VERSION="2.6.1" ARG SRC_FOLDER="/usr/local/src" ARG CPUS_FOR_MAKE=2 ARG OPENMM_VERSION="7.7.0" diff --git a/modules/mol/alg/pymod/scoring.py b/modules/mol/alg/pymod/scoring.py index ec0d77e78f84192ebd3dc0624f9017f68b0ef561..6aaa2276e00e2d7233c2e0e870b3f56ccba1def5 100644 --- a/modules/mol/alg/pymod/scoring.py +++ b/modules/mol/alg/pymod/scoring.py @@ -1627,14 +1627,14 @@ class Scorer: trg_ch2 = interface[1] res = dockq.DockQ(self.target, self.target, trg_ch1, trg_ch2, trg_ch1, trg_ch2) - not_covered_counts.apend(res["nnat"]) + not_covered_counts.append(res["nnat"]) # there are 4 types of combined scores # - simple average # - average weighted by native_contacts # - the two above including nonmapped_contact_interfaces => set DockQ to 0.0 - scores = np.array([self._dockq_scores]) - weights = np.array([self._nnat]) + scores = np.array(self._dockq_scores) + weights = np.array(self._nnat) if len(scores) > 0: self._dockq_ave = np.mean(scores) else: diff --git a/singularity/Singularity b/singularity/Singularity index 03bcc8c398dfbfe4f926c3fd67f22f331c8e0509..bc04d900abcd31a9e93314ea46f93d34eace5d4a 100644 --- a/singularity/Singularity +++ b/singularity/Singularity @@ -1,5 +1,5 @@ BootStrap: docker -From: registry.scicore.unibas.ch/schwede/openstructure:2.6.0-jammy +From: registry.scicore.unibas.ch/schwede/openstructure:2.6.1-jammy %post ############################################################################## # POST