Merge pull request #182 from marrink-lab/test_meta_proc

Add tests for the SetMoleculeMeta processor

vermouth/tests/test_set_molecule_meta.py

@@ -0,0 +1,85 @@
+# Copyright 2018 University of Groningen
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#    http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+"""
+Test the :class:`~vermouth.processors.set_molecule_meta.SetMoleculeMeta` processor.
+"""
+
+import copy
+
+import pytest
+
+from vermouth import System
+from vermouth.molecule import Molecule
+from vermouth.processors.set_molecule_meta import SetMoleculeMeta
+from vermouth.utils import are_different
+
+
+@pytest.mark.parametrize('prior, meta, expected', (
+    (
+        {'foo': 'bar', 'toto': [3, 4, None]},
+        {'new key': 9.0},
+        {'foo': 'bar', 'toto': [3, 4, None], 'new key': 9.0},
+    ),
+    (
+        {'foo': 'bar', 'toto': [3, 4, None]},
+        {'foo': 'other', 'new': 90},
+        {'foo': 'other', 'toto': [3, 4, None], 'new': 90},
+    ),
+    (
+        {},
+        {'foo': 'bar', 'toto': 'tata'},
+        {'foo': 'bar', 'toto': 'tata'},
+    ),
+    (
+        {'foo': 'bar', 'toto': 'tata'},
+        {},
+        {'foo': 'bar', 'toto': 'tata'},
+    ),
+))
+def test_set_molecule_meta_molecule(prior, meta, expected):
+    """
+    Test for :func:`SetMoleculeMeta.run_molecule` .
+    """
+    molecule = Molecule()
+    molecule.meta = copy.copy(prior)
+    processor = SetMoleculeMeta(**meta)
+    processor.run_molecule(molecule)
+    assert not are_different(molecule.meta, expected)
+
+
+@pytest.mark.parametrize('priors, meta, expected', (
+    (
+        [{}, {'foo': 'bar'}, {'toto': {'a': 0, 'b': None}}],
+        {'new': 42, 'foo': None},
+        [
+            {'new': 42, 'foo': None},
+            {'new': 42, 'foo': None},
+            {'new': 42, 'foo': None, 'toto': {'a': 0, 'b': None}},
+        ],
+    ),
+))
+def test_set_molecule_meta_system(priors, meta, expected):
+    """
+    Test for :func:`SetMoleculeMeta.run_system` .
+    """
+    system = System()
+    for prior in priors:
+        molecule = Molecule()
+        molecule.meta = copy.copy(prior)
+        system.add_molecule(molecule)
+    processor = SetMoleculeMeta(**meta)
+    processor.run_system(system)
+    for molecule, expectation in zip(system.molecules, expected):
+        assert not are_different(molecule.meta, expectation)