set_molecule_suffix Subroutine

public subroutine set_molecule_suffix(suffix)

Append a suffix to the output filename (e.g., for multi-molecule mode) Example: suffix=”_mol1” -> “output_multi_structure_mol1.json”

Arguments

Type IntentOptional Attributes Name
character(len=*), intent(in) :: suffix

Called by

proc~~set_molecule_suffix~~CalledByGraph proc~set_molecule_suffix set_molecule_suffix proc~run_multi_molecule_calculations run_multi_molecule_calculations proc~run_multi_molecule_calculations->proc~set_molecule_suffix program~main main program~main->proc~run_multi_molecule_calculations

Source Code

   subroutine set_molecule_suffix(suffix)
      !! Append a suffix to the output filename (e.g., for multi-molecule mode)
      !! Example: suffix="_mol1" -> "output_multi_structure_mol1.json"
      character(len=*), intent(in) :: suffix

      if (len_trim(current_basename) > 0) then
         output_json_filename = "output_"//trim(current_basename)//trim(suffix)//".json"
      end if

   end subroutine set_molecule_suffix