diff --git a/CHANGELOG.txt b/CHANGELOG.txt index 756433b61f7255ab276d3789f2085a8eaef12f0d..7fa72744ab8b0779c24e9f1a12418f72c903e4c8 100644 --- a/CHANGELOG.txt +++ b/CHANGELOG.txt @@ -1,4 +1,4 @@ -Changes in Release 2.x +Changes in Release 2.7.0 -------------------------------------------------------------------------------- * mmCIF writing support. @@ -21,7 +21,6 @@ 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 7a659871bf319f7f99ed8ddcbce1d581f191bb9f..9fd6b1c0339e3108d6a60d346ec4b6b82bcdb2ff 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -14,8 +14,8 @@ cmake_policy(SET CMP0060 NEW) project(OpenStructure CXX C) set (CMAKE_EXPORT_COMPILE_COMMANDS 1) set (OST_VERSION_MAJOR 2) -set (OST_VERSION_MINOR 6) -set (OST_VERSION_PATCH 1) +set (OST_VERSION_MINOR 7) +set (OST_VERSION_PATCH 0) 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 4f7de8f9a7e3f0deb4d9b49d5c4e417b4c289049..075735de67f94fa7207ed4ff6bfd69377bdaa500 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -2,7 +2,7 @@ FROM ubuntu:22.04 # ARGUMENTS ########### -ARG OPENSTRUCTURE_VERSION="2.6.1" +ARG OPENSTRUCTURE_VERSION="2.7.0" ARG SRC_FOLDER="/usr/local/src" ARG CPUS_FOR_MAKE=2 ARG OPENMM_VERSION="7.7.0" diff --git a/modules/conop/src/compound_lib.cc b/modules/conop/src/compound_lib.cc index befb94b4a73bf618d1cd75ec25504cbad2ea6a1a..c84b0e9b7837036a66c737fc86c93d9d929bcf93 100644 --- a/modules/conop/src/compound_lib.cc +++ b/modules/conop/src/compound_lib.cc @@ -235,7 +235,7 @@ String CompoundLib::GetOSTVersionUsed() { } assert(SQLITE_DONE==sqlite3_step(stmt)); } else { - LOG_WARNING("your compound library might be outdated."); + LOG_ERROR(sqlite3_errmsg(db_->ptr)); sqlite3_finalize(stmt); return String(); } @@ -409,6 +409,16 @@ CompoundLibPtr CompoundLib::Load(const String& database, bool readonly) LOG_ERROR(sqlite3_errmsg(lib->db_->ptr)); return CompoundLibPtr(); } + + // Use ost_version as proxy if the loaded library has anything to do with + // what we expect. We don't check for supported version here. This is done + // later. + String ost_version_used = lib->GetOSTVersionUsed(); + if(ost_version_used == "") { + throw ost::Error("Could not read OST version from loaded SQLITE DB - " + "no valid CompoundLib"); + } + String aq; sqlite3_stmt* stmt; // check if SMILES are available diff --git a/modules/io/src/mol/mmcif_writer.cc b/modules/io/src/mol/mmcif_writer.cc index 32762231346f063e7617d8975350542d825c3a60..495e79a8c7d554f39025ffb705fc61bd2f77f6dc 100644 --- a/modules/io/src/mol/mmcif_writer.cc +++ b/modules/io/src/mol/mmcif_writer.cc @@ -684,6 +684,7 @@ namespace { desc.Add("auth_asym_id"); desc.Add("id"); desc.Add("pdbx_PDB_ins_code"); + desc.Add("pdbx_PDB_model_num"); ost::io::StarWriterLoopPtr sl(new ost::io::StarWriterLoop(desc)); return sl; } @@ -849,7 +850,7 @@ namespace { } const std::vector<String>& aln = it->second; int label_seq_id = 0; // 0-based index - std::vector<ost::io::StarWriterValue> at_data(17); + std::vector<ost::io::StarWriterValue> at_data(18); for(auto res: res_list) { String comp_id = res.GetName(); @@ -920,6 +921,10 @@ namespace { at_data[15] = ost::io::StarWriterValue::FromInt(atom_site_ptr->GetN()); // pdbx_PDB_ins_code at_data[16] = ost::io::StarWriterValue::FromString(ins_code); + // pdbx_PDB_model_num + // always 1 for now, value must be updated if MMCifWriter supports + // writing of multiple models + at_data[17] = ost::io::StarWriterValue::FromInt(1); atom_site_ptr->AddData(at_data); } ++label_seq_id; diff --git a/singularity/Singularity b/singularity/Singularity index bc04d900abcd31a9e93314ea46f93d34eace5d4a..57dee2eb53faad64c77557d7ddc53e03bb3c90ba 100644 --- a/singularity/Singularity +++ b/singularity/Singularity @@ -1,5 +1,5 @@ BootStrap: docker -From: registry.scicore.unibas.ch/schwede/openstructure:2.6.1-jammy +From: registry.scicore.unibas.ch/schwede/openstructure:2.7.0-jammy %post ############################################################################## # POST