Backport fix from PR #190. [ci skip]

OpenBioSim · Oct 24, 2023 · 7b80ccf · 7b80ccf
1 parent d3c87c2
commit 7b80ccf
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Showing 4 changed files with 18 additions and 4 deletions.
diff --git a/python/BioSimSpace/Sandpit/Exscientia/Solvent/_solvent.py b/python/BioSimSpace/Sandpit/Exscientia/Solvent/_solvent.py
@@ -142,6 +142,7 @@ def solvate(
         ion_conc,
         is_neutral,
         is_aligned,
+        match_water,
         work_dir,
         property_map,
     )

diff --git a/python/BioSimSpace/Solvent/_solvent.py b/python/BioSimSpace/Solvent/_solvent.py
@@ -142,6 +142,7 @@ def solvate(
         ion_conc,
         is_neutral,
         is_aligned,
+        match_water,
         work_dir,
         property_map,
     )

diff --git a/tests/Sandpit/Exscientia/Solvent/test_solvent.py b/tests/Sandpit/Exscientia/Solvent/test_solvent.py
@@ -1,6 +1,8 @@
 import pytest
 import tempfile
 
+from functools import partial
+
 from sire.legacy.IO import GroTop
 
 import BioSimSpace.Sandpit.Exscientia as BSS
@@ -18,8 +20,12 @@ def system():
 
 
 @pytest.mark.parametrize("match_water", [True, False])
+@pytest.mark.parametrize(
+    "function",
+    [partial(BSS.Solvent.solvate, "tip3p"), BSS.Solvent.tip3p],
+)
 @pytest.mark.skipif(not has_gromacs, reason="Requires GROMACS to be installed")
-def test_crystal_water(system, match_water):
+def test_crystal_water(system, match_water, function):
     """
     Test that user defined crystal waters can be preserved during
     solvation and on write to GroTop format.
@@ -35,7 +41,7 @@ def test_crystal_water(system, match_water):
     box, angles = BSS.Box.cubic(5.5 * BSS.Units.Length.nanometer)
 
     # Create the solvated system.
-    solvated = BSS.Solvent.tip3p(system, box, angles, match_water=match_water)
+    solvated = function(system, box, angles, match_water=match_water)
 
     # Search for the crystal waters in the solvated system.
     try:

diff --git a/tests/Solvent/test_solvent.py b/tests/Solvent/test_solvent.py
@@ -1,6 +1,8 @@
 import pytest
 import tempfile
 
+from functools import partial
+
 from sire.legacy.IO import GroTop
 
 import BioSimSpace as BSS
@@ -18,8 +20,12 @@ def system():
 
 
 @pytest.mark.parametrize("match_water", [True, False])
+@pytest.mark.parametrize(
+    "function",
+    [partial(BSS.Solvent.solvate, "tip3p"), BSS.Solvent.tip3p],
+)
 @pytest.mark.skipif(not has_gromacs, reason="Requires GROMACS to be installed")
-def test_crystal_water(system, match_water):
+def test_crystal_water(system, match_water, function):
     """
     Test that user defined crystal waters can be preserved during
     solvation and on write to GroTop format.
@@ -35,7 +41,7 @@ def test_crystal_water(system, match_water):
     box, angles = BSS.Box.cubic(5.5 * BSS.Units.Length.nanometer)
 
     # Create the solvated system.
-    solvated = BSS.Solvent.tip3p(system, box, angles, match_water=match_water)
+    solvated = function(system, box, angles, match_water=match_water)
 
     # Search for the crystal waters in the solvated system.
     try: