Refined testing.

.travis.yml

@@ -11,7 +11,7 @@ install:
 script:
 script:
     - python setup.py install
     - python setup.py install
     - cd tests
     - cd tests
-    - nosetests
+    - nosetests --with-doctest
 
 
 after_script:
 after_script:
     - pyflakes pdbfixer/*.py
     - pyflakes pdbfixer/*.py

tests/test_build_and_simulate.py

@@ -93,8 +93,12 @@ def test_build_and_simulate():
     # DEBUG: A few small test cases.
     # DEBUG: A few small test cases.
     pdbcodes_to_build = ['110D', '116D', '117D', '118D', '134D', '135D', '136D', '138D', '143D', '148D', '151D', '152D', '159D', '177D', '17RA', '183D', '184D', '186D', '187D', '188D', '189D', '1A11', '1A13', '1A1P', '1A3P', '1A51', '1A60', '1A83', '1A9L', '1AAF', '1AB1', '1ABZ', '1AC7', '1ACW', '1AD7', '1ADX', '1AFP', '1AFT', '1AFX', '1AG7', '1AGG', '1AGL', '1AGT', '1AHL', '1AIE', '1AJ1', '1AJF', '1AJJ', '1AJU', '1AKG', '1AKX', '1AL1', '1ALE', '1ALF', '1ALG', '1AM0', '1AMB', '1AMC', '1AML', '1ANP', '1ANR', '1ANS', '1AO9', '1AOO']
     pdbcodes_to_build = ['110D', '116D', '117D', '118D', '134D', '135D', '136D', '138D', '143D', '148D', '151D', '152D', '159D', '177D', '17RA', '183D', '184D', '186D', '187D', '188D', '189D', '1A11', '1A13', '1A1P', '1A3P', '1A51', '1A60', '1A83', '1A9L', '1AAF', '1AB1', '1ABZ', '1AC7', '1ACW', '1AD7', '1ADX', '1AFP', '1AFT', '1AFX', '1AG7', '1AGG', '1AGL', '1AGT', '1AHL', '1AIE', '1AJ1', '1AJF', '1AJJ', '1AJU', '1AKG', '1AKX', '1AL1', '1ALE', '1ALF', '1ALG', '1AM0', '1AMB', '1AMC', '1AML', '1ANP', '1ANR', '1ANS', '1AO9', '1AOO']
 
 
+    # Also simulate these tests.
     pdbcodes_to_simulate = pdbcodes_to_build
     pdbcodes_to_simulate = pdbcodes_to_build
 
 
+    # Keep track of list of failures.
+    failures = list()
+        
     for pdbcode in pdbcodes_to_build:
     for pdbcode in pdbcodes_to_build:
         print "------------------------------------------------"
         print "------------------------------------------------"
         print pdbcode
         print pdbcode
@@ -110,9 +114,6 @@ def test_build_and_simulate():
         positiveIon = 'Na+'
         positiveIon = 'Na+'
         negativeIon = 'Cl-'
         negativeIon = 'Cl-'
 
 
-        # Keep track of list of failures.
-        failures = list()
-        
         outfile = tempfile.NamedTemporaryFile(mode='w', delete=False)
         outfile = tempfile.NamedTemporaryFile(mode='w', delete=False)
         output_pdb_filename = outfile.name
         output_pdb_filename = outfile.name
 
 
@@ -195,6 +196,7 @@ def test_build_and_simulate():
         print ""
         print ""
 
 
         raise Exception("Build test failed on one or more PDB files.")
         raise Exception("Build test failed on one or more PDB files.")
+    
     else:
     else:
         print "All tests succeeded."
         print "All tests succeeded."