First test for class Impact

offpele/tests/test_templates.py

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+"""
+This module contains the tests to check the offpele's Impact template builder.
+"""
+
+import pytest
+
+
+from offpele.utils import get_data_file_path
+from offpele.topology import Molecule
+from offpele.template import Impact
+
+class TestImpactTemplate(object): 
+
+	"""It tests the Impact class that writes a PELE's Impact template"""
+
+	def test_input(self): 
+		"""
+		It tests that the molecule given to Impact() is of the correct format, offpele.topology.Molecule
+		and it has been parameterized with a forcefield. 
+		"""
+
+		LIGAND_PATH = 'ligands/BNZ.pdb'
+		FORCEFIELD_NAME = 'openff_unconstrained-1.1.1.offxml'
+
+		ligand_path = get_data_file_path(LIGAND_PATH)
+		molecule = Molecule(ligand_path)
+
+		# The molecule is not parameterized
+		with pytest.raises(AssertionError): 
+			impact = Impact(molecule)
+
+		# Impact() gets nothing as argument
+		molecule.parameterize(FORCEFILED_NAME)
+		with pytest.raises(Exception): 
+			impact = Impact()
+
+		# Molecule is not a topology.molecule object
+		molecule_string= Molecule('non_molecule_type')
+		molecule_string.parameterize(FORCEFIELD_NAME)
+		with pytest.raises(TypeError):
+			impact = Impact(molecule_string)
+
+
+	def test_writer(self):
+		"""
+		It tests the writer attribute of the Impact class. 
+		"""
+
+		LIGAND_PATH = 'ligands/BNZ.pdb'
+		FORCEFIELD_NAME = 'openff_unconstrained-1.1.1.offxml'
+		TEMPLATE_EXAMPLE = 'ghfdh'
+
+		ligand_path = get_data_file_path(LIGAND_PATH)
+		molecule = Molecule(ligand_path)
+		molecule.parameterize(FORCEFIELD_NAME)
+		impact = Impact(molecule)
+		impact.write('molz')
+
+		with open(TEMPLATE_EXAMPLE, 'r') as f1: 
+			contentA = set(f1)
+		with open('molz', 'r') as f2: 
+			contentB = set(f2)
+		assert contentA == contentB
+
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