Merge pull request #2601 from flatstik/flatstik-patch-1

Fixed alignment of partial charges for PDBQT-files
openbabel · Jul 14, 2023 · f495cc6 · f495cc6
2 parents ef2b499 + 3048639
commit f495cc6
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/formats/pdbqtformat.cpp b/src/formats/pdbqtformat.cpp
@@ -403,7 +403,7 @@ namespace OpenBabel
     }
 
     double charge = atom->GetPartialCharge();
-    snprintf(buffer, BUFF_SIZE, "%s%5d %-4s %-3s %c%4d%c   %8.3f%8.3f%8.3f  0.00  0.00    %+5.3f %.2s",
+    snprintf(buffer, BUFF_SIZE, "%s%5d %-4s %-3s %c%4d%c   %8.3f%8.3f%8.3f  0.00  0.00  %+8.3f %-2.2s",
       het?"HETATM":"ATOM  ",
       index,
       type_name,