add spec file reading for tchem. pass value of config to tchem

CMakeLists.txt

@@ -211,7 +211,6 @@ add_library(partmclib src/aero_state.F90 src/integer_varray.F90
   src/camp_interface.F90 src/photolysis.F90 src/sys.F90
   src/tchem_interface.F90
   src/aero_component.F90
-  src/test.cpp
   ${SUNDIALS_SRC} ${GSL_SRC} ${TCHEM_SRC}
   ${C_SORT_SRC})
 

src/partmc.F90

@@ -341,7 +341,8 @@ subroutine partmc_part(file)
     real(kind=dp) :: dummy_time, dummy_del_t, n_part
     character(len=PMC_MAX_FILENAME_LEN) :: sub_filename
     type(spec_file_t) :: sub_file
-    character(len=PMC_MAX_FILENAME_LEN) :: camp_config_filename
+    character(len=PMC_MAX_FILENAME_LEN) :: camp_config_filename, &
+         tchem_config_filename
 
     !> \page input_format_particle Input File Format: Particle-Resolved Simulation
     !!
@@ -502,6 +503,14 @@ subroutine partmc_part(file)
 #endif
        end if
 
+       call spec_file_read_logical(file, 'do_tchem', run_part_opt%do_tchem)
+       if (run_part_opt%do_tchem) then
+#ifdef PMC_USE_TCHEM
+          call spec_file_read_string(file, 'tchem_config', &
+             tchem_config_filename)
+#endif
+       end if
+
        if (do_restart) then
           call input_state(restart_filename, dummy_index, dummy_time, &
                dummy_del_t, dummy_i_repeat, run_part_opt%uuid, aero_data, &
@@ -730,6 +739,10 @@ subroutine partmc_part(file)
 #endif
     end if
 
+    if (run_part_opt%do_tchem) then
+       call tchem_initialize(tchem_config_filename, gas_data, gas_state, aero_data)
+    end if
+
     ! re-initialize RNG with the given seed
     call pmc_rand_finalize()
     call pmc_srand(rand_init, pmc_mpi_rank())
@@ -774,8 +787,6 @@ subroutine partmc_part(file)
        end if
 #endif
 
-       call tchem_init(gas_data, gas_state, aero_data)
-
        if (run_part_opt%do_camp_chem) then
 #ifdef PMC_USE_CAMP
           call run_part(scenario, env_state, aero_data, aero_state, gas_data, &
@@ -789,7 +800,9 @@ subroutine partmc_part(file)
 
     end do
 
-    call tchem_cleanup()
+    if (run_part_opt%do_tchem) then
+       call tchem_cleanup()
+    end if
 
     call pmc_rand_finalize()
 

src/run_part.F90

@@ -105,8 +105,10 @@ module pmc_run_part
      logical :: env_average
      !> Parallel coagulation method type.
      integer :: parallel_coag_type
-     !> Whether to run CAMP
+     !> Whether to run CAMP.
      logical :: do_camp_chem
+     !> Whether to run TChem.
+     logical :: do_tchem
      !> UUID for this simulation.
      character(len=PMC_UUID_LEN) :: uuid
   end type run_part_opt_t
@@ -333,6 +335,7 @@ integer function pmc_mpi_pack_size_run_part_opt(val)
          + pmc_mpi_pack_size_logical(val%env_average) &
          + pmc_mpi_pack_size_integer(val%parallel_coag_type) &
          + pmc_mpi_pack_size_logical(val%do_camp_chem) &
+         + pmc_mpi_pack_size_logical(val%do_tchem) &
          + pmc_mpi_pack_size_string(val%uuid)
 
   end function pmc_mpi_pack_size_run_part_opt
@@ -383,6 +386,7 @@ subroutine pmc_mpi_pack_run_part_opt(buffer, position, val)
     call pmc_mpi_pack_logical(buffer, position, val%env_average)
     call pmc_mpi_pack_integer(buffer, position, val%parallel_coag_type)
     call pmc_mpi_pack_logical(buffer, position, val%do_camp_chem)
+    call pmc_mpi_pack_logical(buffer, position, val%do_tchem)
     call pmc_mpi_pack_string(buffer, position, val%uuid)
     call assert(946070052, &
          position - prev_position <= pmc_mpi_pack_size_run_part_opt(val))
@@ -436,6 +440,7 @@ subroutine pmc_mpi_unpack_run_part_opt(buffer, position, val)
     call pmc_mpi_unpack_logical(buffer, position, val%env_average)
     call pmc_mpi_unpack_integer(buffer, position, val%parallel_coag_type)
     call pmc_mpi_unpack_logical(buffer, position, val%do_camp_chem)
+    call pmc_mpi_unpack_logical(buffer, position, val%do_tchem)
     call pmc_mpi_unpack_string(buffer, position, val%uuid)
     call assert(480118362, &
          position - prev_position <= pmc_mpi_pack_size_run_part_opt(val))
@@ -621,7 +626,7 @@ subroutine run_part_timestep(scenario, env_state, aero_data, aero_state, &
 #endif
     end if
 
-    if (.true.) then
+    if (run_part_opt%do_tchem) then
 #ifdef PMC_USE_TCHEM
        call pmc_tchem_interface_solve()
 #endif

src/tchem_interface.F90

@@ -20,22 +20,10 @@ module pmc_tchem_interface
 #endif
   use pmc_util, only : die_msg, warn_assert_msg, assert_msg
 
-#ifdef PMC_USE_TCHEM
+!#ifdef PMC_USE_TCHEM
 !    interface
-!       subroutine initialize_kokkos(nSpec) bind(c)
-!         use iso_c_binding
-!         integer(kind=c_int) :: nSpec
-!       end subroutine initialize_kokkos 
-!       subroutine cfun(a) bind(C)
-!         use iso_c_binding
-!         integer(c_int) :: a
-!       end subroutine 
-!       subroutine cfun1(a) bind(C)
-!         use iso_c_binding
-!         integer(c_int) :: a
-!       end subroutine
 !    end interface
-#endif
+!#endif
 contains
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
@@ -49,15 +37,20 @@ end subroutine pmc_tchem_interface_solve
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
-  subroutine tchem_init(gas_data, gas_state, aero_data)
-
-    use iso_c_binding
+  subroutine tchem_initialize(config_filename, gas_data, gas_state, aero_data)
 
+    character(len=*), intent(in) :: config_filename
     type(gas_data_t), intent(inout) :: gas_data
     type(gas_state_t), intent(inout) :: gas_state
     type(aero_data_t), intent(inout) :: aero_data
 
-    call initialize_kokkos()
+    integer :: nSpec
+
+    nSpec = 0
+
+    call initialize(trim(config_filename))
+
+    print*, 'in partmc', nSpec, trim(config_filename)
 
   end subroutine