diff --git a/CMakeLists.txt b/CMakeLists.txt index 7801b3e5c3158e9034361f6439b8f8cda82d6248..541fa7994661bd9466244c8329d09e9f1eb2d46b 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -25,7 +25,7 @@ include(PROMOD3) # versioning info set(PROMOD3_VERSION_MAJOR 3) set(PROMOD3_VERSION_MINOR 4) -set(PROMOD3_VERSION_PATCH 1) +set(PROMOD3_VERSION_PATCH 2) set(PROMOD3_VERSION_STRING ${PROMOD3_VERSION_MAJOR}.${PROMOD3_VERSION_MINOR}) set(PROMOD3_VERSION_STRING ${PROMOD3_VERSION_STRING}.${PROMOD3_VERSION_PATCH}) @@ -103,7 +103,7 @@ if(NOT DISABLE_DOCUMENTATION) # this URL should always point to the latest version of OST set(OST_DOC_URL "https://www.openstructure.org/docs") endif() -find_package(OPENSTRUCTURE 2.8.0 REQUIRED +find_package(OPENSTRUCTURE 2.9.1 REQUIRED COMPONENTS io mol seq seq_alg mol_alg conop img mol_mm) if(CMAKE_COMPILER_IS_GNUCXX) diff --git a/container/Dockerfile b/container/Dockerfile index e7d4aff5dd1adeb7d7f5e318e21b2563845598c6..7d7789a6a50e34c88513a2853d8b7a8183b51f10 100644 --- a/container/Dockerfile +++ b/container/Dockerfile @@ -1,9 +1,9 @@ -ARG OPENSTRUCTURE_IMAGE_TAG="2.8.0-jammy" +ARG OPENSTRUCTURE_IMAGE_TAG="2.9.1-jammy" FROM registry.scicore.unibas.ch/schwede/openstructure:${OPENSTRUCTURE_IMAGE_TAG} # ARGUMENTS ########### -ARG PROMOD_VERSION="3.4.1" +ARG PROMOD_VERSION="3.4.2" ARG SRC_FOLDER="/usr/local/src" diff --git a/container/Singularity b/container/Singularity index a1f143bcdf9b21ff1563b96c86d31afa70ace793..fe4bf29ba1cfb434c8e2cc1ee0f05fb6f0732359 100644 --- a/container/Singularity +++ b/container/Singularity @@ -1,5 +1,5 @@ BootStrap: docker -From: registry.scicore.unibas.ch/schwede/promod3:3.4.1-OST2.8.0-jammy +From: registry.scicore.unibas.ch/schwede/promod3:3.4.2-OST2.9.1-jammy %post ############################################################################## # POST diff --git a/doc/conf.py.in b/doc/conf.py.in index 190df97d5049724def1a55d450e8adb407cc0956..b1aa14c615689a2907b1c7fd7ac3a9f8ea6142b2 100644 --- a/doc/conf.py.in +++ b/doc/conf.py.in @@ -286,7 +286,7 @@ rst_epilog = """ .. |cmake| replace:: CMake .. |ost_l| replace:: OpenStructure .. |ost_s| replace:: OST -.. |ost_version| replace:: 2.8.0 +.. |ost_version| replace:: 2.9.1 .. |python| replace:: Python .. |sphinx| replace:: Sphinx .. _sphinx: http://sphinx-doc.org/ diff --git a/modelling/pymod/_pipeline.py b/modelling/pymod/_pipeline.py index db7fc2ad4b7d8cafcf530a17695ee3fae2113f68..1302bcf56d5e880f148d921062e23909ad945553 100644 --- a/modelling/pymod/_pipeline.py +++ b/modelling/pymod/_pipeline.py @@ -183,7 +183,7 @@ def _GetSimEntity(sim): def BuildSidechains(mhandle, merge_distance=4, fragment_db=None, structure_db=None, torsion_sampler=None, - rotamer_library=None): + rotamer_library=None, keep_sidechains=True): '''Build sidechains for model. This is a wrapper for :func:`promod3.modelling.ReconstructSidechains`, @@ -213,7 +213,12 @@ def BuildSidechains(mhandle, merge_distance=4, fragment_db=None, :func:`modelling.ReconstructSidechains`, a default one is loaded if None. :type rotamer_library: :class:`~promod3.sidechain.RotamerLib` or - :class:`~promod3.sidechain.BBDepRotamerLib` + :class:`~promod3.sidechain.BBDepRotamerLib` + :param keep_sidechains: Used as parameter for + :func:`~promod3.modelling.ReconstructSidechains`, + controls if complete sidechains in *mhandle* should + be kept and not re-modelled. + :type keep_sidechains: :class:`bool` ''' prof = core.StaticRuntimeProfiler.StartScoped('pipeline::BuildSidechains') ost.LogInfo("Rebuilding sidechains.") @@ -246,7 +251,7 @@ def BuildSidechains(mhandle, merge_distance=4, fragment_db=None, FillLoopsByDatabase(mhandle, fragment_db, structure_db, torsion_sampler, ring_punch_detection=2) # re-build sidechains - ReconstructSidechains(mhandle.model, keep_sidechains=True, + ReconstructSidechains(mhandle.model, keep_sidechains=keep_sidechains, rotamer_library=rotamer_library) # restore gaps mhandle.gaps = StructuralGapList()