diff --git a/CHANGELOG.txt b/CHANGELOG.txt
index 2a1a2743e15173aad3d94ea4517c91be651c92a7..d468d0dfb1d0b75d18530c1488c50cf70b725f16 100644
--- a/CHANGELOG.txt
+++ b/CHANGELOG.txt
@@ -1,4 +1,4 @@
-Changes in Release <RELEASE NUMBER>
+Changes in Release 1.8.0
--------------------------------------------------------------------------------
* Introduced recipes to generate Docker and Singularity images.
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 4327ea12f5523885cc462554bce4c7efcb93eab0..74a3348880146b72ffb3f3e045ef4502110eea98 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -6,8 +6,8 @@ cmake_minimum_required(VERSION 2.6.4 FATAL_ERROR)
project(OpenStructure CXX C)
set (CMAKE_EXPORT_COMPILE_COMMANDS 1)
set (OST_VERSION_MAJOR 1)
-set (OST_VERSION_MINOR 7)
-set (OST_VERSION_PATCH 1)
+set (OST_VERSION_MINOR 8)
+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/modules/io/src/mol/mmcif_reader.cc b/modules/io/src/mol/mmcif_reader.cc
index 213e6e922c584b5109e190483a6bcd5bf08b9903..5ed09e1edbec1cb892781eeffc5cd54feccb5d80 100644
--- a/modules/io/src/mol/mmcif_reader.cc
+++ b/modules/io/src/mol/mmcif_reader.cc
@@ -97,26 +97,12 @@ void MMCifReader::SetRestrictChains(const String& restrict_chains)
restrict_chains_ = restrict_chains;
}
-bool MMCifReader::IsValidPDBIdent(const StringRef& pdbid)
-{
- if (pdbid.length() == PDBID_LEN && isdigit(pdbid[0])) {
- return true;
- }
- return false;
-}
-
bool MMCifReader::OnBeginData(const StringRef& data_name)
{
LOG_DEBUG("MCIFFReader: " << profile_);
Profile profile_import("MMCifReader::OnBeginData");
- // check for PDB id
- if (!this->IsValidPDBIdent(data_name)) {
- throw IOException(this->FormatDiagnostic(STAR_DIAG_ERROR,
- "No valid PDB id found for data block, read instead \'"
- + data_name.str() + "\'",
- this->GetCurrentLinenum()));
- }
+ // IDs in mmCIF files can be any string, so no restrictions here
this->ClearState();
diff --git a/modules/io/src/mol/mmcif_reader.hh b/modules/io/src/mol/mmcif_reader.hh
index fa747a2abdb7fdb0082888fdba19c2aaa29599eb..4a58d567b866815f7f27ff3ff720f718dd36ab2f 100644
--- a/modules/io/src/mol/mmcif_reader.hh
+++ b/modules/io/src/mol/mmcif_reader.hh
@@ -187,13 +187,6 @@ protected:
}
} // tested
- /// \brief Check a PDB id to be of length 4 and start with a digit
- ///
- /// \param pdbid putative PDB id
- ///
- /// \return true for a valid id, false otherwise
- bool IsValidPDBIdent(const StringRef& pdbid);
-
/// \brief fetch values identifying atoms
///
/// \param[in] columns data row
@@ -353,8 +346,7 @@ protected:
private:
/// \enum magic numbers of this class
typedef enum {
- PDBID_LEN=4, ///< length of a PDB id
- MAX_ITEMS_IN_ROW=18, ///< count for possible items in a loop row
+ MAX_ITEMS_IN_ROW=18 ///< count for possible items in a loop row
} MMCifMagicNos;
/// \enum items of the atom_site category
diff --git a/modules/io/tests/test_mmcif_reader.cc b/modules/io/tests/test_mmcif_reader.cc
index 682e43c31d26d595284d3f73d8c081d36c7c4088..df82b4ec85df1c455da8a5aa09652ac58a4b77b3 100644
--- a/modules/io/tests/test_mmcif_reader.cc
+++ b/modules/io/tests/test_mmcif_reader.cc
@@ -51,7 +51,6 @@ public:
using MMCifReader::OnBeginLoop;
using MMCifReader::OnEndData;
- using MMCifReader::IsValidPDBIdent;
using MMCifReader::ParseAtomIdent;
using MMCifReader::ParseAndAddAtom;
using MMCifReader::ParseEntity;
@@ -113,29 +112,6 @@ conop::CompoundLibPtr SetDefaultCompoundLib() {
BOOST_AUTO_TEST_SUITE( io );
-BOOST_AUTO_TEST_CASE(mmcif_isvalidpdbident)
-{
- mol::EntityHandle eh=mol::CreateEntity();
-
- // on changing the tests for a PDB id in mmcif files, extend this unit test
- BOOST_TEST_MESSAGE(" Running mmcif_isvalidpdbident tests...");
- std::ifstream s("testfiles/mmcif/atom_site.mmcif");
- TestMMCifReaderProtected tmmcif_p(s, eh);
- StringRef id = StringRef("1FOO", 4);
- BOOST_TEST_MESSAGE(" Testing valid id ('"+ id.str() +"')...");
- BOOST_CHECK(tmmcif_p.IsValidPDBIdent(id));
- BOOST_TEST_MESSAGE(" done.");
- id = StringRef("this is to long for a PDB id", 28);
- BOOST_TEST_MESSAGE(" Testing oversized PDB id ('"+ id.str() +"')...");
- BOOST_CHECK(!tmmcif_p.IsValidPDBIdent(id));
- BOOST_TEST_MESSAGE(" done.");
- id = StringRef("nFOO", 4);
- BOOST_TEST_MESSAGE(" Testing PDB id with missing number ('"
- + id.str() + "')...");
- BOOST_CHECK(!tmmcif_p.IsValidPDBIdent(id));
- BOOST_TEST_MESSAGE(" done.");
-}
-
BOOST_AUTO_TEST_CASE(mmcif_trystoreidx)
{
mol::EntityHandle eh = mol::CreateEntity();
diff --git a/singularity/README.rst b/singularity/README.rst
index fe7bb623c1a915694bc71e6c75e946f36da93b72..f90cf47553a96a3bf9eaab68970fcf91f2b109ff 100644
--- a/singularity/README.rst
+++ b/singularity/README.rst
@@ -9,7 +9,7 @@ In order to build OST Singularity image:
.. code-block:: bash
cd <OST ROOT>/singularity
- sudo singularity build ost.img Singularity.1.7.1
+ sudo singularity build ost.img Singularity.1.8.0
.. note::
@@ -29,7 +29,7 @@ Available apps
This container includes the following apps:
* **OST** - OpenStructure binary
* **IPython** - OST-powered iPython shell
- * **Notebook** - A Jupyter notebook palyground with OST and nglview
+ * **Notebook** - A Jupyter notebook playground with OST and nglview
* **lDDT** - The Local Distance Difference Test
* **Molck** - Molecular checker
* **ChemdictTool** - Creating or update a compound library
diff --git a/singularity/Singularity.1.7.1 b/singularity/Singularity.1.8.0
similarity index 99%
rename from singularity/Singularity.1.7.1
rename to singularity/Singularity.1.8.0
index 70b3508f28546daade1bd58313929e9170801f3d..5a1e2600f40eecf259152800311d4686f124bed0 100644
--- a/singularity/Singularity.1.7.1
+++ b/singularity/Singularity.1.8.0
@@ -17,7 +17,7 @@ export CPUS_FOR_MAKE=8
export PYTHONPATH="/usr/local/lib64/python2.7/site-packages:${PYTHONPATH}"
# When changing OPENSTRUCTURE_VERSION make sure to change it also in the
# environment section of singularity recipe (this file).
-export OPENSTRUCTURE_VERSION="1.7.1"
+export OPENSTRUCTURE_VERSION="1.8.0"
export OPENSTRUCTURE_SHARE="/usr/local/share/ost"
export MSMS_VERSION="2.6.1"
export OPENMM_VERSION="7.1.1"
@@ -223,7 +223,7 @@ cd /home
# ENVIRONMENT
##############################################################################
export OST_ROOT="/usr/local"
-export OPENSTRUCTURE_VERSION="1.7.1"
+export OPENSTRUCTURE_VERSION="1.8.0"
export PYTHONPATH="/usr/local/lib64/python2.7/site-packages:${PYTHONPATH}"
export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/usr/local/lib64"
export QT_X11_NO_MITSHM=1