Read Potentials and Initial Testing

tests/shared/environment/atom.py

@@ -0,0 +1,19 @@
+from diceplayer.shared.environment.atom import Atom
+
+import unittest
+
+
+class TestAtom(unittest.TestCase):
+    def test_class_instantiation(self):
+        atom = Atom(
+            lbl=1,
+            na=1,
+            rx=1.0,
+            ry=1.0,
+            rz=1.0,
+            chg=1.0,
+            eps=1.0,
+            sig=1.0,
+        )
+
+        self.assertIsInstance(atom, Atom)

tests/shared/environment/molecule.py

@@ -0,0 +1,61 @@
+from diceplayer.shared.environment.molecule import Molecule
+from diceplayer.shared.environment.atom import Atom
+
+import numpy.testing as npt
+import unittest
+
+
+class TestMolecule(unittest.TestCase):
+    def test_class_instantiation(self):
+        mol = Molecule('test')
+
+        self.assertIsInstance(mol, Molecule)
+
+    def test_add_atom(self):
+        mol = Molecule('test')
+
+        mol.add_atom(
+            Atom(
+                lbl=1,
+                na=1,
+                rx=1.0,
+                ry=1.0,
+                rz=1.0,
+                chg=1.0,
+                eps=1.0,
+                sig=1.0,
+            )
+        )
+
+        self.assertEqual(len(mol.atom), 1)
+        npt.assert_equal(mol.com, [1., 1., 1.])
+
+    def test_center_of_mass(self):
+        mol = Molecule('test')
+
+        mol.add_atom(
+            Atom(
+                lbl=1,
+                na=1,
+                rx=1.0,
+                ry=1.0,
+                rz=1.0,
+                chg=1.0,
+                eps=1.0,
+                sig=1.0,
+            )
+        )
+        mol.add_atom(
+            Atom(
+                lbl=1,
+                na=1,
+                rx=0.0,
+                ry=0.0,
+                rz=0.0,
+                chg=1.0,
+                eps=1.0,
+                sig=1.0,
+            )
+        )
+        
+        npt.assert_equal(mol.com, [.5, .5, .5])