From 7b80ccf3e5946c93087ff59ad306cb782bedb636 Mon Sep 17 00:00:00 2001
From: Lester Hedges <lester.hedges@gmail.com>
Date: Tue, 24 Oct 2023 14:02:39 +0100
Subject: [PATCH] Backport fix from PR #190. [ci skip]

---
 .../BioSimSpace/Sandpit/Exscientia/Solvent/_solvent.py |  1 +
 python/BioSimSpace/Solvent/_solvent.py                 |  1 +
 tests/Sandpit/Exscientia/Solvent/test_solvent.py       | 10 ++++++++--
 tests/Solvent/test_solvent.py                          | 10 ++++++++--
 4 files changed, 18 insertions(+), 4 deletions(-)

diff --git a/python/BioSimSpace/Sandpit/Exscientia/Solvent/_solvent.py b/python/BioSimSpace/Sandpit/Exscientia/Solvent/_solvent.py
index 7e3d4e944..0bcb4a682 100644
--- 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
index 7e3d4e944..0bcb4a682 100644
--- 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
index f3a0b8978..7e6f7de25 100644
--- 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
index 7edf20cbf..185bb6373 100644
--- 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: