parse_molecules_section Module Subroutine

module subroutine parse_molecules_section(unit, config, error)

Parse %molecules section containing multiple %molecule blocks

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: unit
type(mqc_config_t), intent(inout) :: config
type(error_t), intent(out) :: error

Calls

proc~~parse_molecules_section~~CallsGraph proc~parse_molecules_section parse_molecules_section proc~error_add_context error_t%error_add_context proc~parse_molecules_section->proc~error_add_context proc~error_has_error error_t%error_has_error proc~parse_molecules_section->proc~error_has_error proc~error_set error_t%error_set proc~parse_molecules_section->proc~error_set proc~parse_single_molecule parse_single_molecule proc~parse_molecules_section->proc~parse_single_molecule proc~skip_to_end skip_to_end proc~parse_molecules_section->proc~skip_to_end proc~strip_comment strip_comment proc~parse_molecules_section->proc~strip_comment proc~parse_single_molecule->proc~error_add_context proc~parse_single_molecule->proc~error_has_error proc~parse_single_molecule->proc~error_set proc~parse_single_molecule->proc~skip_to_end proc~parse_single_molecule->proc~strip_comment proc~parse_molecule_connectivity parse_molecule_connectivity proc~parse_single_molecule->proc~parse_molecule_connectivity proc~parse_molecule_fragments parse_molecule_fragments proc~parse_single_molecule->proc~parse_molecule_fragments proc~parse_molecule_geometry parse_molecule_geometry proc~parse_single_molecule->proc~parse_molecule_geometry proc~parse_molecule_structure parse_molecule_structure proc~parse_single_molecule->proc~parse_molecule_structure proc~skip_to_end->proc~error_set proc~skip_to_end->proc~strip_comment interface~parse_connectivity_generic parse_connectivity_generic proc~parse_molecule_connectivity->interface~parse_connectivity_generic interface~parse_fragments_generic parse_fragments_generic proc~parse_molecule_fragments->interface~parse_fragments_generic interface~parse_geometry_generic parse_geometry_generic proc~parse_molecule_geometry->interface~parse_geometry_generic interface~parse_structure_generic parse_structure_generic proc~parse_molecule_structure->interface~parse_structure_generic proc~parse_connectivity_generic parse_connectivity_generic interface~parse_connectivity_generic->proc~parse_connectivity_generic proc~parse_fragments_generic parse_fragments_generic interface~parse_fragments_generic->proc~parse_fragments_generic proc~parse_geometry_generic parse_geometry_generic interface~parse_geometry_generic->proc~parse_geometry_generic proc~parse_structure_generic parse_structure_generic interface~parse_structure_generic->proc~parse_structure_generic proc~parse_connectivity_generic->proc~error_set proc~parse_connectivity_generic->proc~skip_to_end proc~parse_connectivity_generic->proc~strip_comment proc~parse_fragments_generic->proc~error_add_context proc~parse_fragments_generic->proc~error_has_error proc~parse_fragments_generic->proc~error_set proc~parse_fragments_generic->proc~skip_to_end proc~parse_fragments_generic->proc~strip_comment proc~parse_fragment parse_fragment proc~parse_fragments_generic->proc~parse_fragment proc~parse_geometry_generic->proc~error_set proc~parse_geometry_generic->proc~strip_comment proc~parse_structure_generic->proc~error_set proc~parse_structure_generic->proc~strip_comment

Called by

proc~~parse_molecules_section~~CalledByGraph proc~parse_molecules_section parse_molecules_section interface~parse_molecules_section parse_molecules_section interface~parse_molecules_section->proc~parse_molecules_section proc~read_mqc_file read_mqc_file proc~read_mqc_file->interface~parse_molecules_section program~main main program~main->proc~read_mqc_file

Variables

Type Visibility Attributes Name Initial
integer, private :: eq_pos
integer, private :: imol
integer, private :: io_stat
character(len=MAX_LINE_LEN), private :: key
character(len=MAX_LINE_LEN), private :: line
character(len=256), private :: msg
integer, private :: nmol
character(len=MAX_LINE_LEN), private :: value

Source Code

   module subroutine parse_molecules_section(unit, config, error)
      !! Parse %molecules section containing multiple %molecule blocks
      integer, intent(in) :: unit
      type(mqc_config_t), intent(inout) :: config
      type(error_t), intent(out) :: error

      character(len=MAX_LINE_LEN) :: line, key, value
      character(len=256) :: msg
      integer :: io_stat, eq_pos, nmol, imol
      nmol = 0

      ! First pass: read nmol
      do
         read (unit, '(A)', iostat=io_stat) line
         if (io_stat /= 0) then
            call error%set(ERROR_IO, "Unexpected end of file in %molecules section")
            return
         end if

         line = adjustl(line)
         if (len_trim(line) == 0) cycle
         if (line(1:1) == '#' .or. line(1:1) == '!') cycle

         if (trim(strip_comment(line)) == 'end') exit

         eq_pos = index(line, '=')
         if (eq_pos > 0) then
            key = adjustl(line(1:eq_pos - 1))
            value = adjustl(line(eq_pos + 1:))

            if (trim(key) == 'nmol') then
               read (value, *, iostat=io_stat) nmol
               if (io_stat /= 0) then
                  call error%set(ERROR_PARSE, "Invalid nmol value")
                  return
               end if
               exit
            end if
         end if
      end do

      if (nmol == 0) then
         ! No molecules, just skip to end
         call skip_to_end(unit, error)
         return
      end if

      config%nmol = nmol
      allocate (config%molecules(nmol))

      ! Parse individual molecules
      imol = 0
      do
         read (unit, '(A)', iostat=io_stat) line
         if (io_stat /= 0) exit

         line = adjustl(line)
         if (len_trim(line) == 0) cycle
         if (line(1:1) == '#' .or. line(1:1) == '!') cycle

         if (trim(strip_comment(line)) == 'end') exit

         if (trim(line) == '%molecule') then
            imol = imol + 1
            if (imol > nmol) then
               call error%set(ERROR_PARSE, "More molecules than declared nmol")
               return
            end if
            call parse_single_molecule(unit, config%molecules(imol), error)
            if (error%has_error()) then
               call error%add_context("mqc_config_parser:parse_molecules_section")
               return
            end if
         end if
      end do

      if (imol /= nmol) then
         write (msg, '(A,I0,A,I0)') "Expected ", nmol, " molecules, found ", imol
         call error%set(ERROR_PARSE, trim(msg))
         return
      end if

   end subroutine parse_molecules_section