only and preprocess version

ipqa-research · Apr 16, 2024 · c079243 · c079243
1 parent 810a0b0
commit c079243
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Showing 4 changed files with 57 additions and 12 deletions.
diff --git a/fpm.toml b/fpm.toml
@@ -1,9 +1,12 @@
 name = "forsus"
-version = "0.1.0"
-license = "license"
+version = "0.1.1"
+license = "LICENCE"
 author = "Federico E. Benelli"
 maintainer = "[email protected]"
 copyright = "Copyright 2024, Federico E. Benelli"
+categories = ["thermodynamic", "chemistry", "properties"]
+keywords = ["equation of state", "thermodyanmics", "substances", "properties"]
+homepage = "https://ipqa-research.github.io/forsus"
 
 [build]
 auto-executables = true
@@ -21,3 +24,7 @@ source-form = "free"
 
 [dependencies]
 json-fortran = {git = "https://github.com/jacobwilliams/json-fortran" }
+
+[preprocess]
+[preprocess.cpp]
+macros=['VERSION=\"0.1.1\"']
diff --git a/src/forsus.f90 → src/forsus.F90 b/src/forsus.f90 → src/forsus.F90
@@ -4,5 +4,5 @@ module forsus
     use forsus_properties
     use forsus_substance
 
-    character(len=*), parameter :: version = "0.1.1"
+    character(len=*), parameter :: version = VERSION
 end module
diff --git a/src/substance.f90 b/src/substance.f90
@@ -42,7 +42,7 @@ module forsus_substance
         !! sus = Substance("1-butanol", path="the/json/is/here/")
         !! ```
         !!
-        !! ### Extracting limited information
+        !! ### Extracting only specific information
         !!
         !! ```fortran
         !! use forsus, only: Substance
@@ -57,6 +57,14 @@ module forsus_substance
         !! only_these(3) = "mathiascopeman"
         !! sus = Substance("1-butanol", only=only_these)
         !! ```
+        !!
+        !! The available parameters to single extraction are:
+        !!
+        !! - "critical": Tc, Pc and Acentric Factor
+        !! - "unifac_vle": UNIFAC-VLE (Original UNIFAC) parameters
+        !! - "parachor": Parachor
+        !! - "mathiascopeman": Mathias Copeman \(\alpha\) function
+        !!   parameters
         character(len=:), allocatable :: name 
             !! Substance name
         type(CriticalConstants) :: critical
@@ -87,6 +95,10 @@ type(Substance) function init_json(name, path, only)
             !! Only extract this parameters, the options are:
             !!
             !! - "critical": Tc, Pc and Acentric Factor
+            !! - "unifac_vle": UNIFAC-VLE (Original UNIFAC) parameters
+            !! - "parachor": Parachor
+            !! - "mathiascopeman": Mathias Copeman \(\alpha\) function
+            !!   parameters
 
         character(len=:), allocatable :: file
         integer :: i
@@ -95,20 +107,27 @@ type(Substance) function init_json(name, path, only)
         file = init_json%name // ".json"
 
         if (.not. present(only)) then
+            call init_json%critical%from_json(file, path)
+            call init_json%unifac_vle%from_json("UnifacVLE", file, 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))
+            select case(trim(only(i)))
             case("critical")
                 call init_json%critical%from_json(init_json%name//".json", path)
+            case("unifac_vle")
+                call init_json%unifac_vle%from_json("UnifacVLE", file, path)
+            case("mathiascopeman")
+                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)
+            case("parachor")
+                call init_json%parachor%from_json("Parachor", file, path)
             end select
         end do
         end if
-
     end function
 end module
diff --git a/test/test.f90 b/test/test.f90
@@ -1,9 +1,11 @@
 program main
-   use forsus, only: Substance, pr, forsus_dir
+   use forsus, only: Substance, pr, forsus_dir, version
    implicit none
    real(pr) :: tolerance = 1e-4
    type(Substance) :: sus
 
+   print *, "ForSus version: ", version
+
    call test_failed_read
 
    sus = Substance("ethanol")
@@ -16,12 +18,29 @@ program main
    sus = Substance("ethanol")
    call test_values
 
-   sus = Substance("ethanol", only=["critical"])
-   call test_critical
-
+   call test_only
 
 contains
 
+   subroutine test_only
+      integer :: i
+
+      sus = Substance("ethanol", only=["critical"])
+      call test_critical
+
+      sus = Substance("ethanol", only=["unifac_vle"])
+      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")
+
+      sus = Substance("ethanol", only=["mathiascopeman"])
+      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")
+
+      sus = Substance("ethanol", only=["parachor"])
+      call test(2.2601e-2_pr, sus%parachor%value, "Parachor")
+   end subroutine
+
    subroutine test_values
       ! =============================================================================
       !  Critical properties