Enhancements

devtools/conda/meta.yaml

@@ -26,7 +26,7 @@ requirements:
     - networkx
     - rdkit
     - ambertools
-    - openforcefield==0.8.0
+    - openforcefield==0.8.3
 
 about:
   home: https://github.com/martimunicoy/peleffy

devtools/envs/standard.yaml

@@ -13,4 +13,4 @@ dependencies:
   - coverage < 5.0
   - ambertools
   - rdkit
-  - openforcefield ==0.8.0
+  - openforcefield ==0.8.3

docs/releasehistory.rst

@@ -14,11 +14,15 @@ New features
 """"""""""""
 - `PR #117 <https://github.com/martimunicoy/peleffy/pull/117>`_: New method to assign external partial charges.
 - `PR #118 <https://github.com/martimunicoy/peleffy/pull/118>`_: New method to load parameters from an Impact Template.
+- `PR #119 <https://github.com/martimunicoy/peleffy/pull/119>`_: Adds explanatory error message when using an invalid Impact Template in the from_impact_template method.
+- `PR #119 <https://github.com/martimunicoy/peleffy/pull/119>`_: Supports Openforcefield-0.8.3 .
+
 
 Tests added
 """""""""""
 - `PR #117 <https://github.com/martimunicoy/peleffy/pull/117>`_: Adds tests to validate the MAE parse for external partial charges.
 - `PR #118 <https://github.com/martimunicoy/peleffy/pull/118>`_: Adds tests to validate the new method to load parameters from an Impact Template.
+- `PR #119 <https://github.com/martimunicoy/peleffy/pull/119>`_: Adds tests for the new error message when using an invalid Impact Template in the from_impact_template method.
 
 
 1.1.0 - Improvements in parameterization API, OBC template for OPLS2005 and Molecule initializators

peleffy/forcefield/parameters.py

@@ -530,6 +530,13 @@ def reindex_atom_idx(list_params, dict_index):
         ordered_pdb_atom_names = [pdb_name.replace(' ', '_') for pdb_name in
                                   molecule.get_pdb_atom_names()]
 
+        # Check up that the Molecule representation and the Impact template
+        # represent the same chemical entity
+        if not set(ordered_pdb_atom_names) == set(atom_names_list):
+            raise ValueError(
+                "The Impact template file {} ".format(impact_template_path) +
+                "does not represent the same chemical entity as the molecule.")
+
         # Molecule object and Impact template have the atoms in the same order
         if ordered_pdb_atom_names == atom_names_list:
             # Assign parameters from Impact template to the BaseParameterWrapper

peleffy/tests/test_parameters.py

@@ -237,9 +237,17 @@ def test_generate_OPLS2005ParameterWrapper(molecule,
         # Load molecule, parameterize and generate Impact template
         molecule = Molecule(smiles='c1c(c(n(n1)S(=O)(=O)C))O')
         impact_template_path = get_data_file_path('tests/unlz')
-        # Test from_impact_template method
         test_generate_OpenForceFieldParameterWrapper(molecule,
-                                            impact_template_path)
+                                                     impact_template_path)
+
+        # The molecule and Impact template do no represent the same chemical
+        # entity
+        with pytest.raises(ValueError):
+            pdb_path = get_data_file_path('ligands/ethylene.pdb')
+            molecule = Molecule(pdb_path, tag='ETL')
+            impact_template_path = get_data_file_path('tests/metz')
+            test_generate_OpenForceFieldParameterWrapper(molecule,
+                                                         impact_template_path)
 
 
 class TestBonds(object):