Add test for get_charge_number_map_tests

Makefile

@@ -53,6 +53,7 @@ unit_tests:
 	${PYTHON} testsuite/setup_salt_ions_unit_tests.py
 	${PYTHON} testsuite/globular_protein_unit_tests.py
 	${PYTHON} testsuite/analysis_tests.py
+	${PYTHON} testsuite/charge_number_map_tests.py
 
 functional_tests:
 	${PYTHON} testsuite/cph_ideal_tests.py

testsuite/charge_number_map_tests.py

@@ -0,0 +1,82 @@
+#
+# 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 pyMBE and other libraries
+import pyMBE
+import numpy as np
+
+# Create an instance of pyMBE library
+pmb = pyMBE.pymbe_library(seed=42)
+
+def check_charge_number_map(input_parameters):
+    """
+    Checks if pyMBE stores in the pmb.df the input parameters for acid/base particles correctly.
+
+    Args:
+        input_parameters(`dict`): dictionary with the input parameters for define_particle.
+
+    """
+    pmb.define_particle(**input_parameters)
+    print(pmb.get_charge_number_map())
+
+    if input_parameters["acidity"] == "inert":
+        np.testing.assert_equal(actual=pmb.get_charge_number_map(),
+                                desired={0: input_parameters["z"]},
+                                verbose=True)
+    elif input_parameters["acidity"] == "acidic":
+        np.testing.assert_equal(actual=pmb.get_charge_number_map(),
+                                desired={0: 0, 1: -1},
+                                verbose=True)
+    elif input_parameters["acidity"] == "basic":
+        np.testing.assert_equal(actual=pmb.get_charge_number_map(),
+                                desired={0: 1, 1: 0},
+                                verbose=True)
+
+print("*** get_charge_number_map unit tests ***")
+print("*** Unit test: check that get_charge_number_map works correctly for inert particles***")
+# Clean pmb.df
+pmb.setup_df()
+input_parameters={"name":"I", 
+                  "acidity": "inert",
+                  "pka": np.nan,
+                  "z":5}
+
+check_charge_number_map(input_parameters)
+
+print("*** Unit test passed ***")
+print("*** Unit test: check that get_charge_number_map works correctly for acidic particles***")
+# Clean pmb.df
+pmb.setup_df()
+input_parameters={"name":"A", 
+                  "acidity": "acidic",
+                  "pka":4}
+
+check_charge_number_map(input_parameters)
+
+print("*** Unit test passed ***")
+print("*** Unit test: check that get_charge_number_map works correctly for basic particles***")
+# Clean pmb.df
+pmb.setup_df()
+input_parameters={"name":"B", 
+                  "acidity": "basic",
+                  "pka":4}
+
+check_charge_number_map(input_parameters)
+
+print("*** Unit test passed ***")
+print("*** All unit tests passed ***")

testsuite/set_particle_acidity_test.py

@@ -29,7 +29,7 @@ def check_acid_base_setup(input_parameters,acidity_setup):
 
     Args:
         input_parameters(`dict`): dictionary with the input parameters for define_particle.
-        acidity_setup(`dict`): dictionary with the expected setup that pyMBE should do in the pmb.df foor acid/base particles.
+        acidity_setup(`dict`): dictionary with the expected setup that pyMBE should do in the pmb.df for acid/base particles.
 
     """
     pmb.define_particle(**input_parameters)