FireX: Merge with firemodels/master

Manuals/FDS_User_Guide/spec_table.tex

@@ -7,7 +7,7 @@
 	& Formula          & (K)         & (kJ/mol)                         & (\AA)    & (K)            &          &        &      & Surrogate                  \\
 	\hline \hline
 	\endfirsthead
-	\caption[]{Optional gas and liquid species (continued).}\\
+	\caption[]{Common Pre-defined gas and liquid species (continued).}\\
 	\hline
 	Species & Formula          & Temp. Range & $\Delta \mathrm{H}_{\mathrm{f}}$ & $\sigma$ & $\epsilon/k$   & Liquid   & Gibbs  &  Pr  & RadCal                     \\
 	&                  & (K)         & (kJ/mol)                         & (\AA)    & (K)            &          &        &      & Surrogate                  \\
@@ -90,7 +90,7 @@
         & Formula          & (K)         & (kJ/mol)                         & (\AA)    & (K)            &          &        &      & Surrogate                  \\
 \hline \hline
 \endfirsthead
-\caption[]{Optional gas and liquid species (continued).}\\
+\caption[]{All Pre-defined gas and liquid species (continued).}\\
 \hline
 Species & Formula          & Temp. Range & $\Delta \mathrm{H}_{\mathrm{f}}$ & $\sigma$ & $\epsilon/k$   & Liquid   & Gibbs  &  Pr  & RadCal                     \\
         &                  & (K)         & (kJ/mol)                         & (\AA)    & (K)            &          &        &      & Surrogate                  \\

Source/radi.f90

@@ -2766,14 +2766,15 @@ MODULE RAD
 PUBLIC INIT_RADIATION,COMPUTE_RADIATION,BLACKBODY_FRACTION
 
 REAL(EB) :: TYY_FAC
-INTEGER :: N_KAPPA_T=44                            !< Number of temperature points in absorption coefficient look-up table
-INTEGER :: N_KAPPA_X=50                            !< Number of species points in absorption coefficient look-up table
-REAL(EB):: KAPPA_X_MIN=1.E-5_EB,KAPPA_X_MAX=1._EB  !< Min/max volume fraction for absorption coefficient look-up table
-REAL(EB):: KAPPA_C_MIN=2.E-7_EB,KAPPA_C_MAX=0.2_EB !< Min/Max mass fraction for soot coefficient look-up table
-REAL(EB):: KAPPA_X_FAC,LOG_KAPPA_X_FAC             !< Scaling factor for absorption coefficient look-up table
-REAL(EB):: KAPPA_C_FAC,LOG_KAPPA_C_FAC             !< Scaling factor for soot coefficient look-up table
+INTEGER :: N_KAPPA_T=44                             !< Number of temperature points in absorption coefficient look-up table
+INTEGER :: N_KAPPA_X=50                             !< Number of species points in absorption coefficient look-up table
+REAL(EB) :: KAPPA_X_MIN=1.E-5_EB,KAPPA_X_MAX=1._EB  !< Min/max volume fraction for absorption coefficient look-up table
+REAL(EB) :: KAPPA_C_MIN=2.E-7_EB,KAPPA_C_MAX=0.2_EB !< Min/Max mass fraction for soot coefficient look-up table
+REAL(EB) :: KAPPA_X_FAC,LOG_KAPPA_X_FAC             !< Scaling factor for absorption coefficient look-up table
+REAL(EB) :: KAPPA_C_FAC,LOG_KAPPA_C_FAC             !< Scaling factor for soot coefficient look-up table
 REAL(EB), ALLOCATABLE, DIMENSION(:,:) :: Y2RADCAL_SPECIES !< Primitive species mapping to radcal species
 REAL(EB), ALLOCATABLE, DIMENSION(:,:,:,:) :: RADCAL_SPECIES2KAPPA ! Absorption coefficient look-up table
+REAL(EB), ALLOCATABLE, DIMENSION(:) :: KAPPA_COND  !< Array to remove condensed species from absorption coefficient look-up 
 INTEGER :: N_RADCAL_ARRAY_SIZE                     !< Number of radcal species present
 INTEGER :: RADCAL_SPECIES_INDEX(16)                !< Mapping of radcal species present to radcal calling function
 CHARACTER(LABEL_LENGTH) :: RADCAL_SPECIES_ID(16)='NULL'!< Name of radcal species
@@ -3208,8 +3209,15 @@ SUBROUTINE INIT_RADIATION
       CALL ChkMemErr('RADI','Y2RADCAL_SPECIES',IZERO)
       Y2RADCAL_SPECIES = 0._EB
 
+      ALLOCATE(KAPPA_COND(N_TRACKED_SPECIES),STAT=IZERO)
+      CALL ChkMemErr('RADI','KAPPA_COND',IZERO)
+      KAPPA_COND = 1._EB
+
       DO NS=1,N_TRACKED_SPECIES
-         IF( SPECIES_MIXTURE(NS)%EVAPORATION_SMIX_INDEX>0) CALL MEAN_CROSS_SECTIONS(SMIX_INDEX=NS)
+         IF (SPECIES_MIXTURE(NS)%EVAPORATION_SMIX_INDEX>0) THEN
+            CALL MEAN_CROSS_SECTIONS(SMIX_INDEX=NS)
+            KAPPA_COND(NS) = 0._EB
+         ENDIF
       ENDDO
       DO NS=1,N_SPECIES
          SS => SPECIES(NS)
@@ -4675,11 +4683,14 @@ REAL(EB) FUNCTION GET_KAPPA(Z_IN,TMP,IBND)
 ! Returns the radiative absorption
 
 USE PHYSICAL_FUNCTIONS, ONLY : GET_MOLECULAR_WEIGHT,GET_MASS_FRACTION_ALL
-REAL(EB), INTENT(IN) :: Z_IN(1:N_TRACKED_SPECIES),TMP
+REAL(EB), INTENT(INOUT) :: Z_IN(1:N_TRACKED_SPECIES)
+REAL(EB), INTENT(IN) :: TMP
 REAL(EB) :: KAPPA_TEMP,INT_FAC,KAPPA_SUM,SCALED_X_RADCAL_SPECIES,MWA,Y_OUT(1:N_SPECIES)
 INTEGER, INTENT(IN) :: IBND
 INTEGER :: LBND,UBND,N,TYY
 
+Z_IN = Z_IN * KAPPA_COND
+
 KAPPA_SUM = 0._EB
 
 TYY = MAX(0 , MIN(N_KAPPA_T,INT((TMP - RTMPMIN) * TYY_FAC)))

Source/read.f90

@@ -8989,11 +8989,6 @@ SUBROUTINE READ_SURF(QUICK_READ)
    SF%TMP_GAS_FRONT = TMP_GAS_FRONT + TMPM
    SF%TMP_GAS_BACK  = TMP_GAS_BACK  + TMPM
 
-   IF (SF%EXTERNAL_FLUX>TWENTY_EPSILON_EB .AND. TMP_GAS_FRONT>-TMPM) THEN
-      WRITE(MESSAGE,'(3A)') 'ERROR(420): SURF ',TRIM(SF%ID),' cannot have both EXTERNAL_FLUX and TMP_GAS_FRONT.'
-      CALL SHUTDOWN(MESSAGE) ; RETURN
-   ENDIF
-
    IF (SF%TMP_GAS_BACK>0._EB) SF%BACKING = VOID
 
    ! Allocate parameters indexed by layer

Source/wall.f90

@@ -436,7 +436,7 @@ SUBROUTINE NEAR_SURFACE_GAS_VARIABLES(T,SF,BC,B1,LP,TW,WALL_INDEX,PARTICLE_INDEX
 
    IF (SF%TMP_GAS_FRONT > 0._EB) THEN
       B1%TMP_G = TMPA + EVALUATE_RAMP(T-T_BEGIN,SF%RAMP(TIME_TGF)%INDEX)*(SF%TMP_GAS_FRONT-TMPA)
-      B1%Q_RAD_IN = B1%EMISSIVITY*SIGMA*B1%TMP_G**4
+      IF (SF%EXTERNAL_FLUX<TWENTY_EPSILON_EB) B1%Q_RAD_IN = B1%EMISSIVITY*SIGMA*B1%TMP_G**4
    ELSE
       B1%TMP_G =  TMP(BC%IIG,BC%JJG,BC%KKG)
    ENDIF
@@ -447,7 +447,7 @@ SUBROUTINE NEAR_SURFACE_GAS_VARIABLES(T,SF,BC,B1,LP,TW,WALL_INDEX,PARTICLE_INDEX
 
    IF (SF%TMP_GAS_FRONT > 0._EB) THEN
       B1%TMP_G = TMPA + EVALUATE_RAMP(T-T_BEGIN,SF%RAMP(TIME_TGF)%INDEX)*(SF%TMP_GAS_FRONT-TMPA)
-      B1%Q_RAD_IN = B1%EMISSIVITY*SIGMA*B1%TMP_G**4
+      IF (SF%EXTERNAL_FLUX<TWENTY_EPSILON_EB) B1%Q_RAD_IN = B1%EMISSIVITY*SIGMA*B1%TMP_G**4
    ENDIF
 
    ! For thermally thick particles, interpolate near-surface quantities. B1%U_TANG interpolation is in part.f90

Utilities/Python/scripts/favre_test.py

@@ -60,11 +60,11 @@
 
 tol = 1e-4
 if e1 > tol:
-    print(f'Matlab Warning: e1 = {e1} in Species/favre_test mean cell data')
+    print(f'Python Warning: e1 = {e1} in Species/favre_test mean cell data')
 if e2 > tol:
-    print(f'Matlab Warning: e2 = {e2} in Species/favre_test mean cell data')
+    print(f'Python Warning: e2 = {e2} in Species/favre_test mean cell data')
 if e3 > tol:
-    print(f'Matlab Warning: e3 = {e3} in Species/favre_test mean cell data')
+    print(f'Python Warning: e3 = {e3} in Species/favre_test mean cell data')
 
 # brute force integration for rms
 
@@ -89,11 +89,11 @@
 
 tol = 1e-2
 if e1 > tol:
-    print(f'Matlab Warning: e1 = {e1} in Species/favre_test rms cell data')
+    print(f'Python Warning: e1 = {e1} in Species/favre_test rms cell data')
 if e2 > tol:
-    print(f'Matlab Warning: e2 = {e2} in Species/favre_test rms cell data')
+    print(f'Python Warning: e2 = {e2} in Species/favre_test rms cell data')
 if e3 > tol:
-    print(f'Matlab Warning: e3 = {e3} in Species/favre_test rms cell data')
+    print(f'Python Warning: e3 = {e3} in Species/favre_test rms cell data')
 
 # interpolated data
 
@@ -141,11 +141,11 @@
 
 tol = 1e-4
 if e1 > tol:
-    print(f'Matlab Warning: e1 = {e1} in Species/favre_test mean interpolated data')
+    print(f'Python Warning: e1 = {e1} in Species/favre_test mean interpolated data')
 if e2 > tol:
-    print(f'Matlab Warning: e2 = {e2} in Species/favre_test mean interpolated data')
+    print(f'Python Warning: e2 = {e2} in Species/favre_test mean interpolated data')
 if e3 > tol:
-    print(f'Matlab Warning: e3 = {e3} in Species/favre_test mean interpolated data')
+    print(f'Python Warning: e3 = {e3} in Species/favre_test mean interpolated data')
 
 # brute force integration for rms
 
@@ -170,9 +170,9 @@
 
 tol = 1e-2
 if e1 > tol:
-    print(f'Matlab Warning: e1 = {e1} in Species/favre_test rms interpolated data')
+    print(f'Python Warning: e1 = {e1} in Species/favre_test rms interpolated data')
 if e2 > tol:
-    print(f'Matlab Warning: e2 = {e2} in Species/favre_test rms interpolated data')
+    print(f'Python Warning: e2 = {e2} in Species/favre_test rms interpolated data')
 if e3 > tol:
-    print(f'Matlab Warning: e3 = {e3} in Species/favre_test rms interpolated data')
+    print(f'Python Warning: e3 = {e3} in Species/favre_test rms interpolated data')
 

Utilities/Python/scripts/openmp_timing_benchmarks.py

@@ -51,8 +51,8 @@
 plt.close()
 
 if time64[3] > 80.:
-    print(f'Matlab Warning: Timing for openmp_test64 out of tolerance. {time64[3]}')
+    print(f'Python Warning: Timing for openmp_test64 out of tolerance. {time64[3]}')
 
 if time128[3] > 80.:
-    print(f'Matlab Warning: Timing for openmp_test128 out of tolerance. {time128[3]}')
+    print(f'Python Warning: Timing for openmp_test128 out of tolerance. {time128[3]}')
 

Utilities/Python/scripts/ribbed_channel.py

@@ -53,7 +53,7 @@
         fdsplotlib.plot_to_fig(x_data=t_fds, y_data=Ub_fds, figure_handle=fig, marker_style=fds_marker[i], data_label=fds_key[i])
         t_range = np.where(t_fds > 2)[0]
         if abs(np.mean(Ub_fds[t_range]) - Ub) / Ub > 0.01:
-            print(f'Matlab Warning: Ub mean nx {geom[ii]}{nx[i]} = {np.mean(Ub_fds[t_range])}')
+            print(f'Python Warning: Ub mean nx {geom[ii]}{nx[i]} = {np.mean(Ub_fds[t_range])}')
 
     plt.savefig(os.path.join(pltdir, f'ribbed_channel{geom[ii]}Ubulk.pdf'), format='pdf')
     plt.close()

Utilities/Python/scripts/saad_mms_temporal_error.py

@@ -67,11 +67,11 @@
 
 L2_rho = np.linalg.norm(p_rho,ord=2)/math.sqrt(nx)
 if L2_rho<1.99:
-   print('Matlab Warning: L2_rho = ',L2_rho,' in Saad MMS')
+   print('Python Warning: L2_rho = ',L2_rho,' in Saad MMS')
 
 L2_Z = np.linalg.norm(p_Z,ord=2)/math.sqrt(nx);
 if L2_Z<1.99:
-   print('Matlab Warning: L2_Z = ',L2_Z,' in Saad MMS')
+   print('Python Warning: L2_Z = ',L2_Z,' in Saad MMS')
 
 # write the l2 norm to latex
 
@@ -202,11 +202,11 @@
 
 L2_rho = np.linalg.norm(p_rho,ord=2)/math.sqrt(nx)
 if L2_rho<1.99:
-   print('Matlab Warning: L2_rho = ',L2_rho,' in Saad CC MMS')
+   print('Python Warning: L2_rho = ',L2_rho,' in Saad CC MMS')
 
 L2_Z = np.linalg.norm(p_Z,ord=2)/math.sqrt(nx);
 if L2_Z<1.99:
-   print('Matlab Warning: L2_Z = ',L2_Z,' in Saad CC MMS')
+   print('Python Warning: L2_Z = ',L2_Z,' in Saad CC MMS')
 
 # write the l2 norm to latex
 

Verification/Miscellaneous/init_overlap.csv

@@ -1,3 +1,3 @@
 Time,T20,D1p19,D1p51,P0p0,I6p0,T200,D0p938,I15p6,T427,D0p50,I9p9,T700,D0p42,I81p6,P0p5,P0p3
-0.00E+00,2.00E+01,1.19E+00,1.51E+00,0.00E+00,6.00E+00,2.00E+02,9.38E-01,1.56E+01,4.28E+02,5.00E-01,9.90E+00,7.00E+02,4.18E-01,8.16E+01,5.00E-01,3.00E-01
-1.00E-01,2.00E+01,1.19E+00,1.51E+00,0.00E+00,6.00E+00,2.00E+02,9.38E-01,1.56E+01,4.28E+02,5.00E-01,9.90E+00,7.00E+02,4.18E-01,8.16E+01,5.00E-01,3.00E-01
+0.00E+00,2.00E+01,1.19E+00,1.51E+00,0.00E+00,5.85E+00,2.00E+02,9.38E-01,1.59E+01,4.28E+02,5.00E-01,9.80E+00,7.00E+02,4.18E-01,8.62E+01,5.00E-01,3.00E-01
+1.00E-01,2.00E+01,1.19E+00,1.51E+00,0.00E+00,5.85E+00,2.00E+02,9.38E-01,1.59E+01,4.28E+02,5.00E-01,9.80E+00,7.00E+02,4.18E-01,8.62E+01,5.00E-01,3.00E-01