Add generate_coordinates_tests

Makefile

@@ -54,6 +54,7 @@ unit_tests:
 	${PYTHON} testsuite/globular_protein_unit_tests.py
 	${PYTHON} testsuite/analysis_tests.py
 	${PYTHON} testsuite/charge_number_map_tests.py
+	${PYTHON} testsuite/generate_coordinates_tests.py
 
 functional_tests:
 	${PYTHON} testsuite/cph_ideal_tests.py

testsuite/generate_coordinates_tests.py

@@ -0,0 +1,115 @@
+#
+# Copyright (C) 2024 pyMBE-dev team
+#
+# This file is part of pyMBE.
+#
+# pyMBE is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# pyMBE is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
+import numpy as np
+import pyMBE
+from itertools import combinations
+pmb = pyMBE.pymbe_library(seed=42)
+
+def test_arrays_less_equal(arr1, arr2, rtol=1e-7, atol=1e-7):
+    """
+    Test if all elements in arr1 are less than or equal to the corresponding elements in arr2.
+
+    Parameters:
+    arr1 (numpy.ndarray): First array.
+    arr2 (numpy.ndarray): Second array.
+    rtol (float): Relative tolerance.
+    atol (float): Absolute tolerance.
+    """
+    try:
+        # Ensure arr1 is less than or equal to arr2 within the given tolerances
+        np.testing.assert_array_less(arr1, arr2 + atol + np.abs(arr2) * rtol)
+        # For equality, use np.minimum to ensure each element in arr1 is not greater than the corresponding element in arr2
+        np.testing.assert_allclose(arr1, np.minimum(arr1, arr2), rtol=rtol, atol=atol)
+    except AssertionError as e:
+        print("Test failed:", e)
+
+
+print("*** generate_random_points_in_a_sphere unit tests ***")
+print("*** Unit test: Check that the function creates samples inside a sphere centered around the origin ***")
+center=[0,0,0]
+n_samples=1000
+radius=5.5
+samples = pmb.generate_random_points_in_a_sphere(center=center,
+                                                 radius=radius,
+                                                 n_samples=n_samples)
+test_arrays_less_equal(np.linalg.norm(samples, axis=1), radius)
+print("*** Unit test passed ***")
+print("*** Unit test: Check that the function creates samples inside a sphere centered around a random point ***")
+center=[-5.6,1.3444223,np.exp(1)]
+n_samples=1000
+radius=2.3
+samples = pmb.generate_random_points_in_a_sphere(center=center,
+                                                 radius=radius,
+                                                 n_samples=n_samples)
+test_arrays_less_equal(np.linalg.norm(samples-center, axis=1), radius)
+print("*** Unit test passed ***")
+print("*** Unit test: Check that the function creates samples on the surface of a sphere centered around the origin ***")
+center=[0,0,0]
+n_samples=1000
+radius=4.89
+samples = pmb.generate_random_points_in_a_sphere(center = center,
+                                                 radius = radius,
+                                                 n_samples = n_samples,
+                                                 on_surface = True)
+np.testing.assert_almost_equal(actual = np.linalg.norm(samples, axis=1),
+                               desired = radius,
+                               decimal = 5,
+                               verbose = True)
+print("*** Unit test passed ***")
+print("*** Unit test: Check that the function creates samples on the surface of a sphere centered around a random point ***")
+center=[1,np.pi,-7.234]
+n_samples=1000
+radius=3.7
+samples = pmb.generate_random_points_in_a_sphere(center = center,
+                                                 radius = radius,
+                                                 n_samples = n_samples,
+                                                 on_surface = True)
+np.testing.assert_almost_equal(actual = np.linalg.norm(samples-center, axis=1),
+                               desired = radius,
+                               decimal = 5,
+                               verbose = True)
+print("*** Unit test passed ***")
+print("*** All unit tests passed ***\n")
+
+print("*** generate_coordinates_outside_sphere unit tests ***")
+print("*** Unit test: Check that the function creates samples between two spheres centered around the origin ***")
+center=[0,0,0]
+n_samples=1000
+inner_radius=4.3
+outer_radius=5.5
+samples = pmb.generate_coordinates_outside_sphere(center=center,
+                                                 radius=inner_radius,
+                                                 max_dist=outer_radius,
+                                                 n_samples=n_samples)
+test_arrays_less_equal(np.linalg.norm(samples, axis=1), outer_radius)
+test_arrays_less_equal(inner_radius, np.linalg.norm(samples, axis=1))
+print("*** Unit test passed ***")
+print("*** Unit test: Check that the function creates samples between two spheres centered around a random point ***")
+center=[-1,3.5,7.222]
+n_samples=1000
+inner_radius=3.4
+outer_radius=7.2
+samples = pmb.generate_coordinates_outside_sphere(center=center,
+                                                 radius=inner_radius,
+                                                 max_dist=outer_radius,
+                                                 n_samples=n_samples)
+test_arrays_less_equal(np.linalg.norm(samples-np.asarray(center), axis=1), outer_radius)
+test_arrays_less_equal(inner_radius, np.linalg.norm(samples-np.asarray(center), axis=1))
+print("*** Unit test passed ***")
+print("*** All unit tests passed ***\n")