Merge branch 'main' into 748-remove-gmso-xml-conversions

gmso/formats/gro.py

@@ -103,7 +103,7 @@ def read_gro(filename):
 
 
 @saves_as(".gro")
-def write_gro(top, filename, precision=3):
+def write_gro(top, filename, n_decimals=3, shift_coord=False):
     """Write a topology to a gro file.
 
     The Gromos87 (gro) format is a common plain text structure file used
@@ -119,8 +119,12 @@ def write_gro(top, filename, precision=3):
         The `topology` to write out to the gro file.
     filename : str or file object
         The location and name of file to save to disk.
-    precision : int, optional, default=3
+    n_decimals : int, optional, default=3
         The number of sig fig to write out the position in.
+    shift_coord : bool, optional, default=False
+        If True, shift the coordinates of all sites by the minimum position
+        to ensure all sites have non-negative positions. This is not a requirement
+        for GRO files, but can be useful for visualizing.
 
     Notes
     -----
@@ -131,7 +135,8 @@ def write_gro(top, filename, precision=3):
 
     """
     pos_array = np.ndarray.copy(top.positions)
-    pos_array = _validate_positions(pos_array)
+    if shift_coord:
+        pos_array = _validate_positions(pos_array)
 
     with open(filename, "w") as out_file:
         out_file.write(
@@ -142,7 +147,7 @@ def write_gro(top, filename, precision=3):
             )
         )
         out_file.write("{:d}\n".format(top.n_sites))
-        out_file.write(_prepare_atoms(top, pos_array, precision))
+        out_file.write(_prepare_atoms(top, pos_array, n_decimals))
         out_file.write(_prepare_box(top))
 
 
@@ -154,14 +159,14 @@ def _validate_positions(pos_array):
             "in order to ensure all coordinates are non-negative."
         )
     min_xyz = np.min(pos_array, axis=0)
-    for i, minimum in enumerate(min_xyz):
-        if minimum < 0.0:
-            for loc in pos_array:
-                loc[i] = loc[i] - minimum
+    min_xyz0 = np.where(min_xyz < 0, min_xyz, 0) * min_xyz.units
+
+    pos_array -= min_xyz0
+
     return pos_array
 
 
-def _prepare_atoms(top, updated_positions, precision):
+def _prepare_atoms(top, updated_positions, n_decimals):
     out_str = str()
     warnings.warn(
         "Residue information is parsed from site.molecule,"
@@ -221,8 +226,8 @@ def _prepare_atoms(top, updated_positions, precision):
         atom_id = atom_id % max_val
         res_id = res_id % max_val
 
-        varwidth = 5 + precision
-        crdfmt = f"{{:{varwidth}.{precision}f}}"
+        varwidth = 5 + n_decimals
+        crdfmt = f"{{:{varwidth}.{n_decimals}f}}"
 
         # preformat pos str
         crt_x = crdfmt.format(pos[0].in_units(u.nm).value)[:varwidth]

gmso/tests/test_gro.py

@@ -48,6 +48,13 @@ def test_write_gro(self):
         top = from_parmed(pmd.load_file(get_fn("ethane.gro"), structure=True))
         top.save("out.gro")
 
+    def test_write_gro_with_shift_coord(self):
+        top = from_parmed(pmd.load_file(get_fn("ethane.mol2"), structure=True))
+        top.save("out.gro", shift_coord=True)
+
+        read_top = Topology.load("out.gro")
+        assert np.all(list(map(lambda x: x.position >= 0, read_top.sites)))
+
     def test_write_gro_non_orthogonal(self):
         top = from_parmed(pmd.load_file(get_fn("ethane.gro"), structure=True))
         top.box.angles = u.degree * [90, 90, 120]