Merge pull request #1 from ipqa-research/groups

Groups

example/main.f90

@@ -1,8 +1,11 @@
 program main
   use forsus, only: Substance, forsus_dir
 
+  use forsus_properties_groups, only: Groups
+
   type(Substance) :: sus(2)
   character(len=50) :: only_this(3)
+  type(Groups) :: group
 
   forsus_dir = "data/json"
 
@@ -22,4 +25,9 @@ program main
   print *, sus(1)%critical%critical_temperature%units
   print *, sus(1)%critical%critical_volume%units
 
+  call group%from_json("UnifacVLE", "1-butanol.json")
+
+  print *, group%ids
+  print *, group%counts
+
 end program

src/forsus.f90

@@ -4,5 +4,5 @@ module forsus
     use forsus_properties
     use forsus_substance
 
-    character(len=*), parameter :: version = "0.1.0"
+    character(len=*), parameter :: version = "0.1.1"
 end module

src/properties/base.f90

@@ -10,17 +10,17 @@ module forsus_properties_base
       character(len=:), allocatable :: units !! Units
    contains
       procedure(abs_from_json), deferred :: from_json
-   end type
+   end type Property
 
    abstract interface
       impure elemental subroutine abs_from_json(self, name, json_str, path)
          !! How a Property reader routine is espected to work.
          !!
-         !! A Property should be setted up by providing it's name and a 
+         !! A Property should be setted up by providing it's name and a
          !! `json` file relative (or absolute) path. The Property instance
          !! name should be setted up inside the subroutine and later on
          !! the Property value(s) should be read from the `json` file.
-         !! 
+         !!
          !! Inside the subroutine the default `forsus_dir` path should be used
          !! but it should also be possible to use an optional custom path.
          !!
@@ -30,6 +30,32 @@ impure elemental subroutine abs_from_json(self, name, json_str, path)
          character(len=*), intent(in) :: name !! Property's name (`json` key)
          character(len=*), intent(in) :: json_str !! `json` file path
          character(len=*), optional, intent(in) :: path !! Optional database path
-      end subroutine
+      end subroutine abs_from_json
    end interface
-end module
+
+contains
+   function open_json(json_str, path) result(json)
+      use iso_fortran_env, only: error_unit
+      use json_module, only: json_file
+      use forsus_constants, only: forsus_default_dir, forsus_dir
+      type(json_file) :: json
+      character(len=*), intent(in) :: json_str
+      character(len=*), optional, intent(in) :: path
+
+      call json%initialize()
+
+      if (present(path)) then
+         call json%load_file(path//"/"//json_str)
+      else
+         if (allocated(forsus_dir)) then
+            call json%load_file(forsus_dir//"/"//json_str)
+         else
+            call json%load_file(forsus_default_dir//"/"//json_str)
+         end if
+      end if
+      if (json%failed()) then
+         write(error_unit, *) "ERROR: Invalid .json file: ", json_str
+         error stop 1
+      end if
+   end function open_json
+end module forsus_properties_base

src/properties/group.f90

@@ -0,0 +1,47 @@
+module forsus_properties_groups
+   use forsus_properties_base, only: Property, open_json
+
+   type, extends(Property) :: Groups
+      !! Groups for a group-contribution based method.
+      integer, allocatable :: ids(:)
+      integer, allocatable :: counts(:)
+   contains
+      procedure :: from_json
+   end type Groups
+contains
+   impure elemental subroutine from_json(self, name, json_str, path)
+      !! From a json file and a model name set the present groups.
+      use json_module, only: json_array, json_file
+      class(Groups), intent(in out) :: self !! Groups
+      character(len=*), intent(in) :: name !! Model name
+      character(len=*), intent(in) :: json_str !! `json` file
+      character(len=*), optional, intent(in) :: path !! Path to file
+
+      type(json_file) :: json
+      integer :: i, id, count
+      logical :: found
+      character(len=:), allocatable :: base, str
+      character(len=50) :: idx
+
+      ! Initialize empty arrays
+      allocate(self%ids(0))
+      allocate(self%counts(0))
+
+      json = open_json(json_str, path)
+
+      base = name//".group("
+
+      i = 1
+      do
+         write(idx, *) i
+         str = base // trim(adjustl(idx)) // ")"
+         call json%get(str // ".id", id, found=found)
+         call json%get(str // ".value", count, found=found)
+         if (.not. found) exit
+
+         self%ids = [self%ids, id]
+         self%counts = [self%counts, count]
+         i = i+1
+      end do
+   end subroutine from_json
+end module forsus_properties_groups

src/properties/properties.f90

@@ -2,4 +2,5 @@ module forsus_properties
     !! Possible properties defined in the package.
     use forsus_properties_scalar, only: ScalarProperty
     use forsus_properties_critical_constants, only: CriticalConstants
+    use forsus_properties_groups, only: Groups
 end module

src/properties/scalar_property.f90

@@ -1,6 +1,6 @@
 module forsus_properties_scalar
     use forsus_constants, only: pr, forsus_default_dir, forsus_dir
-    use forsus_properties_base, only: Property
+    use forsus_properties_base, only: Property, open_json
     use json_module, only: json_file
     implicit none
 
@@ -29,6 +29,8 @@ impure elemental subroutine scalar_from_json(self, name, json_str, path)
         type(json_file) :: json
 
         self%name = name
+
+        json = open_json(json_str, path)
         call json%initialize()
 
         if (present(path)) then
@@ -41,11 +43,6 @@ impure elemental subroutine scalar_from_json(self, name, json_str, path)
             end if
         end if
 
-        if (json%failed()) then
-            write(error_unit, *) "ERROR: Invalid .json file: ", json_str
-            error stop 1
-        end if
-
         call json%get(self%name//".value(1)", self%value)
         call json%get(self%name//".units", self%units)
     end subroutine scalar_from_json

src/substance.f90

@@ -1,5 +1,5 @@
 module forsus_substance
-    use forsus_properties, only: ScalarProperty, CriticalConstants
+    use forsus_properties, only: ScalarProperty, CriticalConstants, Groups
     implicit none
 
     type :: Substance
@@ -65,6 +65,8 @@ module forsus_substance
             !! Parachor
         type(ScalarProperty) :: mathiascopeman(3)
             !! Mathias Copeman \(\alpha\) function parameters
+        type(Groups) :: unifac_vle
+            !! UNIFAC-VLE model groups
     end type
 
     ! Setting this interface allows to use `init_json` as the object init
@@ -85,16 +87,20 @@ type(Substance) function init_json(name, path, only)
             !! Only extract this parameters, the options are:
             !!
             !! - "critical": Tc, Pc and Acentric Factor
-
+
+        character(len=:), allocatable :: file
         integer :: i
 
         init_json%name = trim(name)
+        file = init_json%name // ".json"
+
         if (.not. present(only)) then
-            call init_json%parachor%from_json("Parachor", init_json%name//".json", path)
-            call init_json%mathiascopeman(1)%from_json("MatthiasCopemanC1", init_json%name//".json", path)
-            call init_json%mathiascopeman(2)%from_json("MatthiasCopemanC2", init_json%name//".json", path)
-            call init_json%mathiascopeman(3)%from_json("MatthiasCopemanC3", init_json%name//".json", path)
-            call init_json%critical%from_json(init_json%name//".json", path)
+            call init_json%parachor%from_json("Parachor", file, path)
+            call init_json%mathiascopeman(1)%from_json("MatthiasCopemanC1", file, path)
+            call init_json%mathiascopeman(2)%from_json("MatthiasCopemanC2", file, path)
+            call init_json%mathiascopeman(3)%from_json("MatthiasCopemanC3", file, path)
+            call init_json%unifac_vle%from_json("UnifacVLE", file, path)
+            call init_json%critical%from_json(file, path)
         else
         do i=1,size(only)
             select case(only(i))

test/test.f90

@@ -32,6 +32,8 @@ subroutine test_values
       call test(1.3327_pr, sus%mathiascopeman(1)%value, "MathiasCopemanC1")
       call test(0.96946_pr, sus%mathiascopeman(2)%value, "MathiasCopemanC2")
       call test(-3.1879_pr, sus%mathiascopeman(3)%value, "MathiasCopemanC3")
+      call test_int([1, 2, 15], sus%unifac_vle%ids, "UNIFAC-VLE ids")
+      call test_int([1, 1, 1], sus%unifac_vle%counts, "UNIFAC-VLE counts")
    end subroutine
 
    subroutine test_critical
@@ -54,6 +56,20 @@ subroutine test(value, calc_value, name)
          print *, "Ok!"
       end if
    end subroutine
+
+   subroutine test_int(value, calc_value, name)
+      integer, intent(in) :: value(:)
+      integer, intent(in) :: calc_value(:)
+      character(len=*), intent(in) :: name
+
+      write (*, "(A)", advance="no") name
+      if (maxval(abs((value - calc_value)/value)) > tolerance) then
+         print *, "Error!"
+         error stop 1
+      else
+         print *, "Ok!"
+      end if
+   end subroutine
 
    subroutine test_failed_read
       integer                    :: exitstat, cmdstat