diff --git a/core/init/__init__.py.in b/core/init/__init__.py.in index 1c6de949bd971057606cac250ae69feb298f8a5e..47141c5c6977ca433678d4233b67aaeeece4328b 100644 --- a/core/init/__init__.py.in +++ b/core/init/__init__.py.in @@ -72,7 +72,7 @@ if not conop.GetDefaultLib(): # ensure that PROMOD3_SHARED_DATA_PATH env. var. set and override if needed if GetProMod3SharedDataPath() is None: - # module_path = PROMOD3_ROOT/lib64/python2.7/site-packages/promod3 + # module_path = PROMOD3_ROOT/lib64/python3.6/site-packages/promod3 module_path = os.path.dirname(os.path.abspath(__file__)) # get PROMOD3_ROOT promod3_lib = os.path.dirname(os.path.dirname(os.path.dirname(module_path))) diff --git a/doc/contributing.rst b/doc/contributing.rst index dc7f61a91c388fc949d028e21e4e926695e28900..7f7e75acf5d6a2714b7926c6aa59a25b66be2551 100644 --- a/doc/contributing.rst +++ b/doc/contributing.rst @@ -437,7 +437,7 @@ Quick testing of |project| features High-level features of |project|, can be tested directly in an interactive Python shell. First, you need to tell Python, where to find the modules by defining the ``PYTHONPATH`` env. variable in your shell to include the -:file:`lib64/python2.7/site-packages` folders of the :file:`stage` folders of +:file:`lib64/python3.6/site-packages` folders of the :file:`stage` folders of |project| and |ost_s|. For convenience, you can place the export-command in your :file:`.bashrc` (or so). Then, you can import modules from ``promod3`` and ``ost`` as in the example codes shown in this documentation. @@ -569,7 +569,7 @@ module, for example :py_docs:`standard library <library/>` Modules from the |python| standard library are covered by the |python| -`license <https://www.python.org/download/releases/2.7.5/license>`_ and +`license <https://docs.python.org/3.6/license.html>`_ and licenses is what you have to watch out for with this subject. While the |python| license is safe to be used, in the past several projects went restrictive because of exclusive terms of use. Those issues often came from 'academic diff --git a/extras/scoring_weight_training/run_all_optimizations.py b/extras/scoring_weight_training/run_all_optimizations.py index de7157b3579d6ccb446b1846170781ce33e949b6..7fdbd7a5e84694a4c2cfaa697413fba08ae5c255 100644 --- a/extras/scoring_weight_training/run_all_optimizations.py +++ b/extras/scoring_weight_training/run_all_optimizations.py @@ -13,6 +13,9 @@ # See the License for the specific language governing permissions and # limitations under the License. +This message should intentionally fail the script. +This script was not ported to Python 3. Should be done along the next time a +real use case pops up. import os, json diff --git a/extras/scoring_weight_training/run_array_job.sh b/extras/scoring_weight_training/run_array_job.sh index 7ea7ef6ac67b1fffc005c1de5615efcd4871cc75..dcb52700b478134150bf976a3f4fbd94ef2f9133 100644 --- a/extras/scoring_weight_training/run_array_job.sh +++ b/extras/scoring_weight_training/run_array_job.sh @@ -1,3 +1,6 @@ +Mean text supposed to make any attempt to run the script fail ;) +This script is not ported to Python 3, yet. THe reason is simply that it was not used in a long time plus for tresting you first need the proper use case. + #!/bin/bash #$ -t 1-500 #$ -cwd diff --git a/sidechain/doc/rotamer.rst b/sidechain/doc/rotamer.rst index d64844a870a921fbd70d5dd9754fbe27eb00a346..7e87093f6e637bc336cd96a4f5c10d44c883914b 100644 --- a/sidechain/doc/rotamer.rst +++ b/sidechain/doc/rotamer.rst @@ -23,7 +23,7 @@ A rotamer represents an amino acid sidechain identified by a :class:`RotamerID` and is a set of :class:`Particle` objects. Two types of rotamers exist. The :class:`RRMRotamer` and :class:`FRMRotamer`. To gather all possible rotamers for one location, -ProMod3 offers the :class:`RRMRotamerGroup` and :class:`FRMRotamerGroup`. +|project| offers the :class:`RRMRotamerGroup` and :class:`FRMRotamerGroup`. All parts of the structure that are kept rigid can be represented by a :class:`Frame` object. @@ -111,7 +111,7 @@ The Smallest Building Block - The Particle Particles give raise to more complex objects such as rotamers and frame residues. They contain all data required to calculate pairwise energies. -For every energy function available in ProMod3, there's a particle creation +For every energy function available in |project|, there's a particle creation function. .. class:: PScoringFunction diff --git a/sidechain/doc/rotamer_constructor.rst b/sidechain/doc/rotamer_constructor.rst index 15d8f7d4d9b95e4c16075c0e9eb66ff4f8f82890..0691cf8b13c9db1750cf77bfad92b661353bef36 100644 --- a/sidechain/doc/rotamer_constructor.rst +++ b/sidechain/doc/rotamer_constructor.rst @@ -20,7 +20,7 @@ Rotamer Constructor .. currentmodule:: promod3.sidechain Instead of creating rotamers or frame residues by yourself, you can use the -convenient functionality provided by ProMod3. +convenient functionality provided by |project|. The RotamerConstructor Baseclass diff --git a/sidechain/doc/rotamer_lib.rst b/sidechain/doc/rotamer_lib.rst index 41fdb70096dde9e4ee19833c94a03b2da95501ab..02bee83dd7be29979e7dc69a65a677da4a46d627 100644 --- a/sidechain/doc/rotamer_lib.rst +++ b/sidechain/doc/rotamer_lib.rst @@ -25,7 +25,7 @@ sidechain can completely be described in terms of dihedral angles. Preferred combinations of such dihedral angles are a result of steric properties and can be gathered in rotamer libraries. Different libraries exist in the field and their main difference is, whether the provided sidechain conformations -are dependent on their backbone or not. ProMod3 provides you with a +are dependent on their backbone or not. |project| provides you with a :class:`BBDepRotamerLib` organizing rotamers for the different aminoacids in equidistant phi/psi bins, as well as a simple :class:`RotamerLib`. Both libraries are containers for :class:`RotamerLibEntry` and are optimized @@ -443,7 +443,7 @@ Rotamer Configurations In rotamers, one distinguishes between rotameric and non-rotameric sidechain dihedral angles. The rotameric ones are around SP3-SP3 hybridized bonds and typically have three distinct configurations (trans, gauche-, gauche+). -The non-rotameric ones behave differently. ProMod3 offers some functionality +The non-rotameric ones behave differently. |project| offers some functionality to estimate those configurations. .. class:: DihedralConfiguration