r10750 - in /1.3/test_suite/system_tests: n_state_model.py scripts/n_state_model/stereochem_analysis.py -- February 18, 2010 - 18:05

Author: bugman
Date: Thu Feb 18 18:04:59 2010
New Revision: 10750

URL: http://svn.gna.org/viewcvs/relax?rev=10750&view=rev
Log:
Enabled the relative stereochemistry analysis system test.


Modified:
    1.3/test_suite/system_tests/n_state_model.py
    1.3/test_suite/system_tests/scripts/n_state_model/stereochem_analysis.py

Modified: 1.3/test_suite/system_tests/n_state_model.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/n_state_model.py?rev=10750&r1=10749&r2=10750&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/n_state_model.py (original)
+++ 1.3/test_suite/system_tests/n_state_model.py Thu Feb 18 18:04:59 2010
@@ -24,6 +24,8 @@
 from math import pi, sqrt
 from os import sep
 import sys
+from shutil import rmtree
+from tempfile import mkdtemp
 
 # relax module imports.
 from base_classes import SystemTestCase
@@ -36,6 +38,11 @@
     def tearDown(self):
         """Reset the relax data storage object."""
 
+        # Remove the temporary directory.
+        if hasattr(ds, 'tmpdir'):
+            rmtree(ds.tmpdir)
+
+        # Reset the relax data storage object.
         ds.__reset__()
 
 
@@ -217,3 +224,13 @@
 
         # Execute the script.
         self.interpreter.run(script_file=sys.path[-1] + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'n_state_model'+sep+'lactose_n_state.py')
+
+
+    def test_stereochem_analysis(self):
+        """The full relative stereochemistry analysis."""
+
+        # Create a temporary directory for all result files.
+        ds.tmpdir = mkdtemp()
+
+        # Execute the script.
+        self.interpreter.run(script_file=sys.path[-1] + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'n_state_model'+sep+'stereochem_analysis.py')

Modified: 
1.3/test_suite/system_tests/scripts/n_state_model/stereochem_analysis.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/n_state_model/stereochem_analysis.py?rev=10750&r1=10749&r2=10750&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/scripts/n_state_model/stereochem_analysis.py 
(original)
+++ 1.3/test_suite/system_tests/scripts/n_state_model/stereochem_analysis.py 
Thu Feb 18 18:04:59 2010
@@ -46,11 +46,17 @@
 
 # Python module imports.
 from os import rename, sep
-from tempfile import mkdtemp
+import sys
 
 # relax module imports.
 from auto_analyses.stereochem_analysis import Stereochem_analysis
+from data import Relax_data_store; ds = Relax_data_store()
 
+
+
+# Missing temp directory (allow this script to run outside of the system 
test framework).
+if not hasattr(ds, 'tmpdir'):
+    ds.tmpdir = 'temp_script'
 
 # Path of the data files.
 path = sys.path[-1] + sep + 'test_suite' + sep + 'shared_data'
@@ -111,13 +117,10 @@
 LOWER_LIM_RDC = 0.0
 UPPER_LIM_RDC = 1.0
 
-# Results directory.
-RESULTS_DIR = mkdtemp()
-
 # Set up and code execution.
 analysis = Stereochem_analysis(
     stage=1,
-    results_dir=RESULTS_DIR,
+    results_dir=ds.tmpdir,
     num_ens=NUM_ENS,
     num_models=NUM_MODELS,
     configs=CONFIGS,
@@ -146,15 +149,14 @@
 )
 
 # Execute all stages.
-try:
-    for i in range(1, 6):
-        # Set the stage.
-        print "\n\n\nStage %i\n\n" % i
-        analysis.stage = i
+for i in range(1, 6):
+    # Set the stage.
+    print "\n\n\nStage %i\n\n" % i
+    analysis.stage = i
 
-        # Execute the stage.
-        if i != 3:
-            analysis.run()
-        else:
-            print("Renaming '%s' to '%s'." % (RESULTS_DIR+sep+'ensembles', 
RESULTS_DIR+sep+'ensembles_superimposed'))
-            rename(RESULTS_DIR+sep+'ensembles', 
RESULTS_DIR+sep+'ensembles_superimposed')
+    # Execute the stage.
+    if i != 3:
+        analysis.run()
+    else:
+        print("Renaming '%s' to '%s'." % (RESULTS_DIR+sep+'ensembles', 
RESULTS_DIR+sep+'ensembles_superimposed'))
+        rename(RESULTS_DIR+sep+'ensembles', 
RESULTS_DIR+sep+'ensembles_superimposed')