new tests for posinp angles and conversion

OMalenfantThuot · Apr 29, 2020 · 67fb70a · 67fb70a
1 parent 1d54194
commit 67fb70a
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diff --git a/tests/posinp_files/reduced.xyz b/tests/posinp_files/reduced.xyz
@@ -0,0 +1,4 @@
+2   reduced
+periodic  8.0  5.0  3.0
+C    0.1    0.5    0.6
+C    0.9    0.1    0.3
diff --git a/tests/test_posinp.py b/tests/test_posinp.py
@@ -199,8 +199,26 @@ def test_convert(self):
         assert self.periodic_pos.units == "angstroem"
         self.periodic_pos.convert_units("angstroem")
         assert np.isclose(self.periodic_pos.positions, pos1).all()
+        red = Posinp.from_file(tests_fol + "reduced.xyz")
+        red.convert_units("angstroem")
+        assert np.isclose(
+            red.positions,
+            np.array(
+                [
+                    [0.4233418, 1.32294312, 0.95251905],
+                    [3.81007619, 0.26458862, 0.47625952],
+                ]
+            ),
+        ).all()
 
     def test_periodic_displacement(self):
         pos1 = Posinp.from_file(tests_fol + "perio1.xyz")
         pos2 = Posinp.from_file(tests_fol + "perio2.xyz")
         assert pos1 == pos2
+
+    def test_angles(self):
+        h2o = Posinp.from_file(tests_fol + "H2Orelaxed.xyz")
+        a = h2o.angle(1, 0, 2) * 180 / np.pi
+        assert np.isclose(a, 104.1219, atol=10 ** -4)
+        a1, a2 = h2o.angle(0, 1, 2), h2o.angle(2, 1, 0)
+        assert a1 == a2