[thermo] adding unit test to check for exceptions for trajectory mism…

…atches in estimate_umbrella_sampling()

pyemma/thermo/tests/test_api.py

@@ -0,0 +1,78 @@
+# This file is part of PyEMMA.
+#
+# Copyright (c) 2016 Computational Molecular Biology Group, Freie Universitaet Berlin (GER)
+#
+# PyEMMA is free software: you can redistribute it and/or modify
+# it under the terms of the GNU Lesser General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public License
+# along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
+import unittest
+import numpy as np
+from pyemma.thermo import estimate_umbrella_sampling
+from pyemma.coordinates import cluster_regspace
+
+# ==================================================================================================
+# tests for the umbrella sampling API
+# ==================================================================================================
+
+class TestProtectedUmbrellaSamplingCenters(unittest.TestCase):
+
+    def test_exceptions(self):
+        us_centers = [1.1, 1.3]
+        us_force_constants = [1.0, 1.0]
+        us_trajs = [
+            np.array([1.0, 1.1, 1.2, 1.1, 1.0, 1.1]),
+            np.array([1.3, 1.2, 1.3, 1.4, 1.4, 1.3])]
+        md_trajs = [
+            np.array([0.9, 1.0, 1.1, 1.2, 1.3, 1.4]),
+            np.array([1.5, 1.4, 1.3, 1.4, 1.4, 1.5])]
+        cluster = cluster_regspace(data=us_trajs+md_trajs, max_centers=10, dmin=0.15)
+        us_dtrajs = cluster.dtrajs[:2]
+        md_dtrajs = cluster.dtrajs[2:]
+        # unmatching number of us trajectories / us parameters
+        with self.assertRaises(ValueError):
+            estimate_umbrella_sampling(
+                us_trajs[:-1], us_dtrajs, us_centers, us_force_constants)
+        with self.assertRaises(ValueError):
+            estimate_umbrella_sampling(
+                us_trajs, us_dtrajs[:-1], us_centers, us_force_constants)
+        with self.assertRaises(ValueError):
+            estimate_umbrella_sampling(
+                us_trajs, us_dtrajs, us_centers[:-1], us_force_constants)
+        with self.assertRaises(ValueError):
+            estimate_umbrella_sampling(
+                us_trajs, us_dtrajs, us_centers, us_force_constants[:-1])
+        # unmatching number of md trajectories
+        with self.assertRaises(ValueError):
+            estimate_umbrella_sampling(
+                us_trajs, us_dtrajs, us_centers, us_force_constants,
+                md_trajs=md_trajs[:-1], md_dtrajs=md_dtrajs)
+        with self.assertRaises(ValueError):
+            estimate_umbrella_sampling(
+                us_trajs, us_dtrajs, us_centers, us_force_constants,
+                md_trajs=md_trajs, md_dtrajs=md_dtrajs[:-1])
+        # unmatchig trajectory lengths
+        us_trajs_x = [
+            np.array([1.0, 1.1, 1.2, 1.1, 1.0]),
+            np.array([1.3, 1.2, 1.3, 1.4, 1.4])]
+        md_trajs_x = [
+            np.array([0.9, 1.0, 1.1, 1.2, 1.3]),
+            np.array([1.5, 1.4, 1.3, 1.4, 1.4])]
+        with self.assertRaises(ValueError):
+            estimate_umbrella_sampling(
+                us_trajs_x, us_dtrajs, us_centers, us_force_constants)
+        with self.assertRaises(ValueError):
+            estimate_umbrella_sampling(
+                us_trajs, us_dtrajs, us_centers, us_force_constants,
+                md_trajs=md_trajs_x, md_dtrajs=md_dtrajs)
+
+