Update strings.

JelfsMaterialsGroup · Jul 20, 2024 · 2661081 · 2661081
1 parent 61024eb
commit 2661081
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Showing 2 changed files with 4 additions and 6 deletions.
diff --git a/src/stko/_internal/calculators/xtb_calculators.py b/src/stko/_internal/calculators/xtb_calculators.py
@@ -274,9 +274,8 @@ def _check_path(self, path: Path) -> None:
             raise PathError(msg)
 
     def _write_detailed_control(self) -> None:
-        string = f"$gbsa\n   gbsagrid={self._solvent_grid}\n"
-        if self._write_sasa_info:
-            string += "$write\n   gbsa=true\n"
+        sasa_info = "$write\n gbsa=true\n" if self._write_sasa_info else ""
+        string = f"$gbsa\n gbsagrid={self._solvent_grid}\n{sasa_info}"
 
         Path("det_control.in").write_text(string)
 

diff --git a/src/stko/_internal/optimizers/xtb.py b/src/stko/_internal/optimizers/xtb.py
@@ -393,9 +393,8 @@ def _run_xtb(self, xyz: str, out_file: Path | str) -> None:
             )
 
     def _write_detailed_control(self) -> None:
-        string = f"$gbsa\n   gbsagrid={self._solvent_grid}\n"
-        if self._write_sasa_info:
-            string += "$write\n   gbsa=true\n"
+        sasa_info = "$write\n gbsa=true\n" if self._write_sasa_info else ""
+        string = f"$gbsa\n gbsagrid={self._solvent_grid}\n{sasa_info}"
 
         with Path("det_control.in").open("w") as f:
             f.write(string)