IO to manage input files

fpm.toml

@@ -22,57 +22,58 @@ source-form = "free"
 
 [dependencies]
 stdlib = "*"
-forbear = {git="https://github.com/szaghi/forbear"}
-json-fortran = {git="https://github.com/jacobwilliams/json-fortran"}
-nlopt-f = {git="https://github.com/grimme-lab/nlopt-f"}
-forsus = {git="https://github.com/ipqa-research/forsus"}
+forbear = { git = "https://github.com/szaghi/forbear" }
+json-fortran = { git = "https://github.com/jacobwilliams/json-fortran" }
+nlopt-f = { git = "https://github.com/grimme-lab/nlopt-f" }
+forsus = { git = "https://github.com/ipqa-research/forsus" }
 fortime = { git = "https://github.com/gha3mi/fortime.git" }
+ftools = { git = "https://github.com/fedebenelli/ftools" }
+
 
 [dev-dependencies]
-test-drive = {git = "https://github.com/fortran-lang/test-drive"}
+test-drive = { git = "https://github.com/fortran-lang/test-drive" }
 
 [[example]]
-name       = "demo"
+name = "demo"
 source-dir = "example/extra"
-main       = "demo.f90"
+main = "demo.f90"
 
 [[example]]
-name       = "basics"
+name = "basics"
 source-dir = "example/basics"
-main       = "1_basics.f90"
+main = "1_basics.f90"
 
 [[example]]
-name       = "saturation_points"
+name = "saturation_points"
 source-dir = "example/basics"
-main       = "2_saturation_points.f90"
+main = "2_saturation_points.f90"
 
 [[example]]
-name       = "phase_split"
+name = "phase_split"
 source-dir = "example/basics"
-main       = "3_phase_split.f90"
+main = "3_phase_split.f90"
 
 [[example]]
-name       = "phase_envelope"
+name = "phase_envelope"
 source-dir = "example/basics"
-main       = "4_phase_envelope.f90"
+main = "4_phase_envelope.f90"
 
 [[example]]
-name       = "new_alpha_function"
+name = "new_alpha_function"
 source-dir = "example/advanced"
-main       = "new_alpha_function.f90"
+main = "new_alpha_function.f90"
 
 [[example]]
-name       = "pure_psat"
+name = "pure_psat"
 source-dir = "example/basics"
-main       = "5_pure_psat.f90"
+main = "5_pure_psat.f90"
 
 [[example]]
-name       = "huron_vidal"
+name = "huron_vidal"
 source-dir = "example/basics"
-main       = "7_huron_vidal.f90"
+main = "7_huron_vidal.f90"
 
 [[example]]
-name       = "cubic_eos"
+name = "cubic_eos"
 source-dir = "example/advanced"
-main       = "cubic_eos.f90"
-
+main = "cubic_eos.f90"

src/io/io.f90

@@ -0,0 +1,3 @@
+module yaeos__io
+   use yaeos__io_namelist, only: model_from_namelist
+end module

src/io/namelist.f90

@@ -0,0 +1,119 @@
+module yaeos__io_namelist
+   !! File IO to set up models from namelist files.
+   use yaeos__models_ar_genericcubic, only: CubicMixRule
+   use yaeos, only: &
+      pr, &
+      ArModel, &
+      CubicEoS , PengRobinson76, PengRobinson78, SoaveRedlichKwong, RKPR, &
+      QMR, MHV
+   implicit none
+
+contains
+
+   function model_from_namelist(filepath) result(model)
+      character(len=*), intent(in) :: filepath
+      class(ArModel), allocatable :: model
+
+      integer :: nc
+      character(len=50) :: model_name
+
+      call read_setup(filepath, nc, model_name)
+
+      select case(model_name)
+       case("SoaveRedlichKwong", "PengRobinson76", "PengRobinson78", "RKPR")
+         model = read_cubic_eos(filepath, nc, model_name)
+      end select
+   end function model_from_namelist
+
+   type(CubicEoS) function read_cubic_eos(filepath, nc, model_name) result(model)
+      character(len=*), intent(in) :: filepath
+      integer, intent(in) :: nc
+      character(len=*), intent(in) :: model_name
+      character(len=50) :: mixrule
+      class(CubicMixRule), allocatable :: mix
+
+      real(pr) :: Tc(nc), Pc(nc), w(nc), Zc(nc)
+
+      integer :: fu
+
+      namelist /yaeos_cubic/ mixrule
+
+      call read_critical(filepath, Tc, Pc, w, Zc)
+
+      select case (model_name)
+       case("SoaveRedlichKwong")
+         model = SoaveRedlichKwong(Tc, Pc, w)
+       case("PengRobinson76")
+         model = PengRobinson76(Tc, Pc, w)
+       case("PengRobinson78")
+         model = PengRobinson78(Tc, Pc, w)
+       case("RKPR")
+         model = RKPR(Tc, Pc, w, Zc)
+       case default
+         error stop 1
+      end select
+
+      open(newunit=fu, file=filepath)
+      read(fu, nml=yaeos_cubic)
+      close(fu)
+
+      select case (mixrule)
+       case("QMR")
+         mix = QMR_from_namelist(filepath, nc)
+         deallocate(model%mixrule)
+         model%mixrule = mix
+       case default
+         error stop 1
+      end select
+   end function read_cubic_eos
+
+   type(QMR) function QMR_from_namelist(filepath, nc)
+      character(len=*), intent(in) :: filepath
+      integer, intent(in) :: nc
+
+      integer :: fu
+
+      real(pr) :: kij(nc, nc), lij(nc, nc)
+
+      namelist /yaeos_qmr/ kij, lij
+
+      kij = 0
+      lij = 0
+      open(newunit=fu, file=filepath)
+      read(fu, nml=yaeos_qmr)
+      close(fu)
+
+      QMR_from_namelist = QMR(kij, lij)
+   end function QMR_from_namelist
+
+   subroutine read_setup(filepath, nc, model)
+      character(len=*), intent(in) :: filepath
+      integer, intent(out) :: nc
+      character(len=50), intent(out) :: model
+
+      namelist /yaeos_setup/ nc, model
+
+      integer :: fu
+
+      open(newunit=fu, file=filepath)
+      read(fu, nml=yaeos_setup)
+      close(fu)
+   end subroutine read_setup
+
+   subroutine read_critical(filepath, Tc, Pc, w, Zc)
+      character(len=*), intent(in) :: filepath
+      real(pr), intent(out) :: Tc(:), Pc(:), w(:), Zc(:)
+      integer :: fu
+
+      namelist /yaeos_critical/ Tc, Pc, w, Zc
+
+      Tc = 0
+      Pc = 0
+      w = 0
+      Zc = 0
+
+      open(newunit=fu, file=filepath)
+      read(fu, nml=yaeos_critical)
+      close(fu)
+   end subroutine read_critical
+end module yaeos__io_namelist

test/data/model.nml

@@ -0,0 +1,21 @@
+&yaeos_setup
+    nc = 3
+    model = "PengRobinson76"
+/
+
+&yaeos_cubic
+    mixrule = "QMR"
+/
+
+&yaeos_critical
+    Tc = 190 200 300
+    Pc = 10 30 40
+    w = 0.1 0.2 0.3
+    Zc = 0.15 0.2 0.25
+/
+
+&yaeos_qmr
+    kij(1, :) = 0 2 3
+    kij(2, :) = 2 0 4
+    kij(3, :) = 3 4 0
+/

test/test_io.f90

@@ -0,0 +1,25 @@
+program test_io
+   use yaeos, only: ArModel, CubicEoS, QMR
+   use yaeos__io, only: model_from_namelist
+   implicit none
+
+   class(ArModel), allocatable :: model
+   model = model_from_namelist("test/data/model.nml")
+
+   select type(model)
+   type is (CubicEoS)
+      print *, model%components%Tc
+      print *, model%components%Pc
+      print *, model%components%w
+
+      associate (mr => model%mixrule)
+         select type(mr)
+         type is (QMR)
+            print *, mr%k(1, :)
+            print *, mr%k(2, :)
+            print *, mr%k(3, :)
+         end select
+      end associate
+
+   end select
+end program