diff --git a/doc/tests/CMakeLists.txt b/doc/tests/CMakeLists.txt index e520f1a658be8453d29092d6642dab88611d8887..25154b379fda594dee9f5f97c0f99736b1300831 100644 --- a/doc/tests/CMakeLists.txt +++ b/doc/tests/CMakeLists.txt @@ -28,7 +28,6 @@ set (DOC_TEST_SCRIPTS scripts/loop_main.py scripts/loop_backbone.py - scripts/loop_monte_carlo.py scripts/loop_structure_db.py scripts/loop_frag_db.py scripts/loop_fragger.py @@ -43,6 +42,7 @@ set (DOC_TEST_SCRIPTS scripts/modelling_fill_loops_by_database.py scripts/modelling_fill_loops_by_monte_carlo.py scripts/modelling_model_termini.py + scripts/modelling_monte_carlo.py scripts/modelling_loop_candidates.py scripts/sidechain_reconstruct.py diff --git a/doc/tests/scripts/loop_monte_carlo.py b/doc/tests/scripts/modelling_monte_carlo.py similarity index 100% rename from doc/tests/scripts/loop_monte_carlo.py rename to doc/tests/scripts/modelling_monte_carlo.py diff --git a/doc/tests/test_doctests.py b/doc/tests/test_doctests.py index 167739f94ab30e39d619ac00b4a6a35ac5d87392..31a1b93f8d59a531559ee2b6d1ecfb20ab4f7a79 100644 --- a/doc/tests/test_doctests.py +++ b/doc/tests/test_doctests.py @@ -203,14 +203,6 @@ class DocTests(unittest.TestCase): # clean up os.remove('randomized_fragment.pdb') - def testLoopMonteCarlo(self): - # run it - self.checkPMRun('loop_monte_carlo.py', [], 0) - # check that result exists and is readable - io.LoadPDB('sampled_frag.pdb') - # clean up - os.remove('sampled_frag.pdb') - def testLoopStructureDB(self): # check binaries binaries_found = True @@ -333,6 +325,14 @@ class DocTests(unittest.TestCase): 'Number of gaps before: 2\n' + 'Number of gaps after: 0') + def testModellingMonteCarlo(self): + # run it + self.checkPMRun('modelling_monte_carlo.py', [], 0) + # check that result exists and is readable + io.LoadPDB('sampled_frag.pdb') + # clean up + os.remove('sampled_frag.pdb') + def testModellingLoopCandidates(self): # run it self.checkPMRun('modelling_loop_candidates.py', [], 0) diff --git a/modelling/doc/monte_carlo.rst b/modelling/doc/monte_carlo.rst index cf5559b94813d7b62942ef9d1d9f73efe975991d..a7a37b91d7521c94c80cae8741218671ce9773bf 100644 --- a/modelling/doc/monte_carlo.rst +++ b/modelling/doc/monte_carlo.rst @@ -19,7 +19,7 @@ pipelines. This combination either happens manually or by using the convenient :func:`SampleMonteCarlo` function. For example, here we show how to apply Monte Carlo sampling to the N-terminal part of crambin: -.. literalinclude:: ../../../tests/doc/scripts/loop_monte_carlo.py +.. literalinclude:: ../../../tests/doc/scripts/modelling_monte_carlo.py .. method:: SampleMonteCarlo(sampler, closer, scorer, cooler, steps,\ bb_list, initialize=true, seed=0,\