Added fdf_bphysical and change { to [ in list creations

The sample.f90 has been checked and works correctly and
thus all lists may now be used as [. This is to accommodate
future { for dictionaries etc.

Added a fdf_bphysical routine for reading physical quantities
in blocks.

Added a copy statement to the dictionary.

Src/fdf/fdf.F90

@@ -157,7 +157,7 @@ MODULE fdf
   public :: fdf_block, fdf_bline, fdf_bbackspace, fdf_brewind
   public :: fdf_bnintegers, fdf_bnreals, fdf_bnvalues, fdf_bnnames, fdf_bntokens
   public :: fdf_bintegers, fdf_breals, fdf_bvalues, fdf_bnames, fdf_btokens
-  public :: fdf_bboolean
+  public :: fdf_bboolean, fdf_bphysical
   public :: fdf_bnlists, fdf_blists
 
 ! Match, search over blocks, and destroy block structure
@@ -2348,6 +2348,66 @@ MODULE fdf
 !--------------------------------------------------------------------------- END
     END FUNCTION fdf_physical
 
+!
+!   Returns a double precision value from a block-line after a certain input value
+!   or the default value if label is not found in the fdf file.
+!   Converts the units to defunit.
+!
+    FUNCTION fdf_bphysical(pline, default, defunit, after)
+      implicit none
+!--------------------------------------------------------------- Input Variables
+      type(parsed_line), pointer        :: pline
+      real(dp)                          :: default
+      character(*)                      :: defunit
+      integer(ip), intent(in), optional :: after
+
+!-------------------------------------------------------------- Output Variables
+      real(dp)                            :: fdf_bphysical
+
+!--------------------------------------------------------------- Local Variables
+      character(10)                       :: unitstr
+      character(80)                       :: msg
+      real(dp)                            :: value
+      type(line_dlist), pointer           :: mark
+
+!------------------------------------------------------------------------- BEGIN
+!     Prevents using FDF routines without initialize
+      if (.not. fdf_started) then
+         call die('FDF module: fdf_bphysical', 'FDF subsystem not initialized', &
+              THIS_FILE, __LINE__, fdf_err)
+      endif
+      
+      if (.not. match(pline, 'vn', after)) then
+         write(msg,*) 'no real value for line: '//pline%line
+         call die('FDF module: fdf_bphysical', msg, THIS_FILE, &
+              __LINE__, fdf_err)
+      endif
+      
+      ! get value in block-line
+      value = values(pline, 1, after)
+
+      ! get unit in block-line
+      unitstr = names(pline, 1, after)
+      if ( leqi(unitstr, defunit) ) then
+         fdf_bphysical = value
+      else
+         fdf_bphysical = value * fdf_convfac(unitstr, defunit)
+      end if
+
+      if ( fdf_output ) then
+         if ( present(after) ) then
+            write(fdf_out,'(5x,g20.10,1x,a10,1x,i0)') fdf_bphysical, &
+                 defunit, after
+         else
+            write(fdf_out,'(5x,g20.10,1x,a10)') fdf_bphysical, defunit
+         end if
+         write(fdf_out,'(a,a,5x,g20.10,1x,a10)') &
+              '# above item on line: ', pline%line
+      end if
+
+!--------------------------------------------------------------------------- END
+    END FUNCTION fdf_bphysical
+
 !
 !   Returns conversion factor between a subset of physical units
 !   Written by j.m.soler. dec'96.
@@ -2640,6 +2700,8 @@ MODULE fdf
 !--------------------------------------------------------------------------- END
     END FUNCTION fdf_bline
 
+
+    
 !
 !   Backspace to the previous physical line in the block
 !   returning .TRUE. while more lines exist in the block bfdf.

Src/fdf/parse.F90

@@ -1129,8 +1129,11 @@ MODULE parse
 !     String delimiters: "  '  `
       is_delstr(i)  = (i .eq. 34) .or. (i .eq. 39) .or. (i .eq. 96)
 
-!     List delimiters: { }
-      is_dellist(i)  = (i .eq. 123) .or. (i .eq. 125)
+!     List delimiters: [ ]
+      is_dellist(i)  = (i .eq. 91) .or. (i .eq. 93)
+
+!     Dictionary delimiters: { }
+!      is_deldict(i)  = (i .eq. 123) .or. (i .eq. 125)
 
 !     Special characters which are tokens by themselves: <
       is_special(i) = (i .eq. 60)
@@ -1258,10 +1261,14 @@ MODULE parse
       do i= 1, ntokens
         token = line(first(i):last(i))
         j = last(i) - first(i) + 1
-        if ( ichar(token(1:1)) .eq. 123 .and. &
-             ichar(token(j:j)) .eq. 125 ) then
-           ! if the token starts with { and ends with }, it will be a list
+        if ( ichar(token(1:1)) .eq. 91 .and. &
+             ichar(token(j:j)) .eq. 93 ) then
+           ! if the token starts with [ and ends with ], it will be a list
            token_id(i) = 'a'
+!        else if ( ichar(token(1:1)) .eq. 123 .and. &
+!             ichar(token(j:j)) .eq. 125 ) then
+           ! if the token starts with { and ends with }, it will be a dictionary
+!           token_id(i) = 'd'
         elseif (is_value(token)) then
 
 !         This read also serves to double check the token for

Src/fdf/sample.fdf

@@ -20,12 +20,12 @@ AtomicCoordinatesAndAtomicSpecies < coords.fdf        # Search in file
 %endblock Other-Block                                                                                                               
 
 %block ListBlock
- List1 {1,2,3 ,5 , 6 } {-1,-3} {100 -- 10 step 7}
- List2 { 1 to 5 , 4 } {10 -- 20 step 4 , 3 }
- List2 { 1 to 5 , 4 , 2 to 10 , -2 to -20}
+ List1 [1,2,3 ,5 , 6 ] [-1,-3] [100 -- 10 step 7]
+ List2 [ 1 to 5 , 4 ] [10 -- 20 step 4 , 3 ]
+ List2 [ 1 to 5 , 4 , 2 to 10 , -2 to -20]
 %endblock ListBlock
 
-MyList { 2 -- 10 , 11 , 20 }
+MyList [ 2 -- 10 , 11 , 20 ]
 
 debug   faLSE                           # Case insensitive!!
 

Src/fdict/dictionary_pp.F90

@@ -171,6 +171,11 @@ module dictionary
   end interface pop
   public :: pop
 
+  interface copy
+     module procedure copy_
+  end interface 
+  public :: copy
+
   interface nullify
      module procedure nullify_
   end interface nullify
@@ -724,6 +729,35 @@ contains
 
   end subroutine delete_
 
+
+  !> Generate the copy routine
+  subroutine copy_(from, to)
+    type(dict), intent(in) :: from
+    type(dict), intent(inout) :: to
+
+    type(d_entry), pointer :: d
+    type(var) :: v
+
+    ! Delete the dictionary
+    call delete(to)
+
+    d => from%first
+    do while ( associated(d) )
+       
+       ! Associate data...
+       call associate(v, d%value)
+       ! Copy data, hence .kv.
+       to = to // (trim(d%key).kv.v)
+       
+       d => d%next
+    end do
+
+    ! Clean up pointers...
+    call nullify(v)
+    nullify(d)
+    
+  end subroutine copy_
+
   subroutine pop_(val,this,key,dealloc)
     type(var), intent(inout) :: val
     type(dict), intent(inout) :: this

version.info

-trunk-536--transiesta-2
+trunk-536--transiesta-3