added z to each isosteric writer output

Boxylmer · Nov 13, 2023 · ba3183c · ba3183c · Boxylmer · Nov 13, 2023
1 parent ef55ff4
commit ba3183c
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Showing 5 changed files with 24 additions and 6 deletions.
diff --git a/Project.toml b/Project.toml
@@ -1,7 +1,7 @@
 name = "SorptionModels"
 uuid = "44adabc6-386d-4db0-bb6e-0f7b06129544"
 authors = ["Will <[email protected]> and contributors"]
-version = "0.1.53"
+version = "0.1.54"
 
 [deps]
 DelimitedFiles = "8bb1440f-4735-579b-a4ab-409b98df4dab"

diff --git a/src/ModelAnalyses/IsostericHeatOfSorption.jl b/src/ModelAnalyses/IsostericHeatOfSorption.jl
@@ -11,6 +11,7 @@ struct IsostericHeatAnalysis <: AbstractIsostericHeatAnalysis
     isosteric_heat_at_conc # J/mol
     isosteric_entropy_at_conc # j/(mol*K)
     pre_exponential_factors # (cc/cc) / MPa
+    z_values
 end
 
 """
@@ -100,5 +101,6 @@ function IsostericHeatAnalysis(isotherms::AbstractVector{<:IsothermData}, eosmod
     return IsostericHeatAnalysis(
         isotherms, sorption_models, sampled_concentrations,
         temperatures, inverse_temps, pressure_curves, ln_pressure_curves, 
-        isosteric_heat_at_conc, isosteric_entropy_at_conc, pre_exponential_factors)
+        isosteric_heat_at_conc, isosteric_entropy_at_conc, pre_exponential_factors,
+        all_z_values)
 end
diff --git a/src/ModelAnalyses/WebbIsostericHeat.jl b/src/ModelAnalyses/WebbIsostericHeat.jl
@@ -1,4 +1,5 @@
 
+
 struct WebbIsostericHeatAnalysis <: AbstractIsostericHeatAnalysis
     isotherms
     sorption_models
@@ -10,6 +11,7 @@ struct WebbIsostericHeatAnalysis <: AbstractIsostericHeatAnalysis
     isosteric_heat_at_conc # J/mol
     isosteric_entropy_at_conc # j/(mol*K)
     pre_exponential_factors # (cc/cc) / MPa
+    z_values
 end
 
 """
@@ -104,5 +106,6 @@ function WebbIsostericHeatAnalysis(isotherms::AbstractVector{<:IsothermData}, eo
     return WebbIsostericHeatAnalysis(
         isotherms, sorption_models, sampled_concentrations,
         temperatures, inverse_temps, pressure_curves, ln_inv_vol_curves, 
-        isosteric_heat_at_conc, isosteric_entropy_at_conc, pre_exponential_factors)
+        isosteric_heat_at_conc, isosteric_entropy_at_conc, pre_exponential_factors,
+        external_compressibilities)
 end
diff --git a/src/Writers/WriteIsostericHeat.jl b/src/Writers/WriteIsostericHeat.jl
@@ -58,7 +58,21 @@ function write_analysis(analysis::AbstractIsostericHeatAnalysis, workbook::XLSX.
             sheet[writer_row_position + 1, writer_col_position + idx, dim=1] = [measurement.(vec_meas).val for vec_meas in vec] 
         end
     end
-
+
+    writer_row_position += num_isotherms + 2
+    sheet[writer_row_position, writer_col_position] = "PV/RT for each sampled point"
+    writer_row_position += 1
+    sheet[writer_row_position, writer_col_position] = "Sampled CC/CC"
+    sheet[writer_row_position, writer_col_position + 1, dim=2] = [measurement(conc).val for conc in analysis.sampled_concentrations]
+    writer_row_position +=1
+    sheet[writer_row_position, writer_col_position] = "T (K)"
+    sheet[writer_row_position + 1, writer_col_position, dim=1] = [measurement(temp).val for temp in analysis.temperatures]
+
+    for (idx, vec) in enumerate(analysis.z_values)
+        sheet[writer_row_position, writer_col_position + idx] = "Z" 
+        sheet[writer_row_position + 1, writer_col_position + idx, dim=1] = [measurement.(vec_meas).val for vec_meas in vec] 
+    end
+
 
     # finally, show the found isosteric heats as a function of concentration
     writer_row_position += num_isotherms + 2

diff --git a/test/runtests.jl b/test/runtests.jl
@@ -513,7 +513,6 @@ precision = 5
             eos_z(p, t) = compressibility_factor(eos_ch4, p, t)
             wish_analysis_no_eos = SorptionModels.WebbIsostericHeatAnalysis(isotherms)
             wish_analysis = SorptionModels.WebbIsostericHeatAnalysis(isotherms, eos_z)
-            @show wish_analysis_no_eos.isosteric_heat_at_conc
 
         end
 
@@ -541,7 +540,7 @@ precision = 5
             @test mob_fact_analysis.thermodynamic_factors[3].val ≈ 1.0216144834304761
             @test therm_fact_analysis.thermodynamic_factors[3] == mob_fact_analysis.thermodynamic_factors[3]
         end
-
+        
         # Partial Immobilization Model
         @testset "Partial Immobilization Model" begin
             model = DualModeModel(56.8, 7.4, 26.1; use_fugacity=true)