Add more comprehensive tests

Author: finlayclark

k2dg/_print.py

@@ -9,7 +9,7 @@ def _print_dg0(dg0: Quantity) -> None:
     print(f"{dg0.to('kcal/mol').magnitude:#.3g} kcal/mol")
 
 
-def _print_kd0(kd0: float) -> None:
+def _print_kd0(kd0: Quantity) -> None:
     """
     Print the dissociation constant with an appropriate prefix. Note that there
     is an implicit conversion from the standard dissociation constant to the
@@ -19,8 +19,11 @@ def _print_kd0(kd0: float) -> None:
     # (i.e. between 1e-1 and 1e2)
     kd = kd0.magnitude
     for prefix, value in K_UNITS.items():
-        if 1e-1 < kd / value < 1e2:
+        if 1e-1 < kd / value <= 1e2:
             print(f"{kd / value:#.3g} {prefix}")
-            break
-    # The value is less than 0.1 pM
-    print(f"{kd / 1e-12:#.3g} pM")
+            return
+    # The value is less than 0.1 pM or greater than 100 M
+    if kd < 1e-10:
+        print(f"{kd / 1e-12:#.3g} fM")
+    else:
+        print(f"{kd:#.3g} M")

tests/test_cli.py

@@ -0,0 +1,37 @@
+from io import StringIO
+from unittest.mock import patch, Mock
+from k2dg._cli import run_cli  # Replace 'your_module' with the actual module name
+
+
+def test_run_cli():
+    # Test case 1: Convert from kd to dg
+    test_args = ["2dg", "1.0", "uM", "-t", "298.15"]
+
+    with patch("sys.argv", ["k2dg"] + test_args):
+        with patch("sys.stdout", new_callable=StringIO) as mock_stdout:
+            run_cli()
+
+    # Validate the behavior of the function for this test case
+    output = mock_stdout.getvalue()
+    assert "-8.19 kcal/mol\n" in output
+
+    # Test case 2: Convert from dg to kd
+    test_args = ["2kd", "-20.0", "kJ/mol", "-t", "310.15"]
+
+    with patch("sys.argv", ["k2dg"] + test_args):
+        with patch("sys.stdout", new_callable=StringIO) as mock_stdout:
+            run_cli()
+
+    # Validate the behavior of the function for this test case
+    output = mock_stdout.getvalue()
+    assert "0.428 mM\n" in output
+
+    # Test case 3: Missing subcommand
+    test_args = []
+
+    with patch("argparse.ArgumentParser.print_help") as mock_print_help:
+        with patch("sys.argv", ["k2dg"] + test_args):
+            run_cli()
+
+    # Ensure that argparse.ArgumentParser.print_help was called
+    mock_print_help.assert_called_once()

tests/test_print.py

@@ -0,0 +1,30 @@
+from k2dg import Q_
+from k2dg._print import _print_dg0, _print_kd0
+
+
+def test_print_dg0(capsys):
+    _print_dg0(Q_(10, "kJ/mol"))
+    captured = capsys.readouterr()
+    assert captured.out == "2.39 kcal/mol\n"
+
+    _print_dg0(Q_(-20, "kcal/mol"))
+    captured = capsys.readouterr()
+    assert captured.out == "-20.0 kcal/mol\n"
+
+
+def test_print_kd0(capsys):
+    _print_kd0(Q_(1e-6, "M"))
+    captured = capsys.readouterr()
+    assert captured.out == "1.00 uM\n"
+
+    _print_kd0(Q_(1e-10, "M"))
+    captured = capsys.readouterr()
+    assert captured.out == "100. pM\n"
+
+    _print_kd0(Q_(1e-2, "M"))
+    captured = capsys.readouterr()
+    assert captured.out == "10.0 mM\n"
+
+    _print_kd0(Q_(1e2, "M"))
+    captured = capsys.readouterr()
+    assert captured.out == "100. M\n"