add repr to LomapAtomMapper

now describes the settings of the Mapper object clearly
OpenFreeEnergy · Nov 10, 2023 · 0ee923f · 0ee923f
1 parent 296f416
commit 0ee923f
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diff --git a/lomap/gufe_bindings/mapper.py b/lomap/gufe_bindings/mapper.py
@@ -53,6 +53,11 @@ def __init__(self, *, time: int = 20, threed: bool = True,
         self.seed = seed
         self.shift = shift
 
+    def __repr__(self):
+        return (f"<LomapAtomMapper (time={self.time}, threed={self.threed}, "
+                f"max3d={self.max3d}, element_change={self.element_change}, "
+                f"seed='{self.seed}', shift={self.shift})>")
+
     @due.dcite(Doi("https://doi.org/10.1007/s10822-013-9678-y"), description="LOMAP")
     def suggest_mappings(self,
                          componentA: gufe.SmallMoleculeComponent,

diff --git a/lomap/tests/test_lomapatommapper.py b/lomap/tests/test_lomapatommapper.py
@@ -0,0 +1,13 @@
+from lomap import LomapAtomMapper
+
+
+def test_repr():
+    m = LomapAtomMapper()
+
+    assert repr(m) == ("<LomapAtomMapper (time=20, threed=True, max3d=1000.0, "
+                       "element_change=True, seed='', shift=True)>")
+
+    m = LomapAtomMapper(time=15, seed='c1ccccc1')
+
+    assert repr(m) == ("<LomapAtomMapper (time=15, threed=True, max3d=1000.0, "
+                       "element_change=True, seed='c1ccccc1', shift=True)>")