Merge pull request #31 from Q2MM/iss29

Iss29
ericchansen · Jul 25, 2016 · fb9c6d1 · fb9c6d1
2 parents c20ff77 + be5037d
commit fb9c6d1
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Showing 2 changed files with 4 additions and 1 deletion.
diff --git a/compare.py b/compare.py
@@ -119,6 +119,8 @@ def compare_data(r_data, c_data):
     # c_data = np.array(sorted(c_data, key=datatypes.datum_sort_key))
     # if zero:
     #     zero_energies(r_data)
+    assert len(r_data) == len(c_data), \
+        "Length of reference data and FF data doesn't match!"
     correlate_energies(r_data, c_data)
     import_weights(r_data)
     return calculate_score(r_data, c_data)

diff --git a/filetypes.py b/filetypes.py
@@ -1819,7 +1819,8 @@ def select_data(self, typ, com_match=None, **kwargs):
                             logger.error("Can't identify angle_2!")
                         else:
                             logger.error(">>> angle_2: {}".format(angle_2))
-                        raise
+                        logger.warning('WARNING: Using torsion anyway!')
+                        data.append(datum)
                     if -5. < angle_1 < 5. or 175. < angle_1 < 185. or \
                             -5. < angle_2 < 5. or 175. < angle_2 < 185.:
                         logger.log(