Added Multiple infrastructure

NAMESPACE

 # Generated by roxygen2: do not edit by hand
 
+export(AME)
 export(Act2pH)
 export(AddProp)
 export(AdvectionPQC)
+export(AllowSomeNegativeColumns)
 export(AnalyticalLogK)
 export(BalanceEquations)
+export(BatchPreProc)
+export(BatchPreProc_)
+export(BestModelCluster)
+export(CHT)
 export(CheckBalance)
+export(CheckColsNumValues)
+export(Cols2Fact)
+export(CompareTimesteps)
+export(Deltas)
 export(Distribute)
 export(DistributeKin)
 export(DistributeKinMatrix)
 export(DistributeMatrix)
+export(DownSampler)
 export(ElementalBalanceMin)
 export(ExtractPphases)
 export(ExtractSamples)
 export(ExtractSpecies)
 export(ExtractTotals)
+export(FastClust)
+export(Filtering)
 export(FindAllMinNames)
 export(FindAllSpeciesNames)
 export(FindAllTotNames)
 export(FindLogK)
 export(FindPhase)
+export(FitSurrogates)
+export(FitWithDice)
 export(FormulaFromBal)
+export(GetModelNames)
+export(GetRanges)
+export(InitPreProc)
+export(Loadata)
+export(MAD)
+export(MASE)
 export(Matplot)
 export(MatplotSingle)
+export(ModelSelector)
+export(MultiRound)
+export(NPSC)
+export(NumericallyCompareTables)
+export(OverrideValueRange)
 export(ParseFormula)
 export(PlotModsInSample)
 export(RPhreeFile)
 export(RPhreeWriteInp)
 export(RReadOut)
 export(RReadOutKin)
+export(RSS)
+export(RangeTableCreator)
 export(ReactTranspBalanceEq)
 export(ReactTranspBalanceKin)
 export(RecomposeState)
 export(ReduceState)
+export(Refit)
+export(Relcal)
 export(RepSol)
+export(Reshaping)
+export(RunModelList)
 export(RunPQC)
+export(RunSurrogates)
+export(SAD)
+export(SDrift)
+export(SelectActiveColumns)
+export(SelectColsByPredix)
+export(SelectMinActiveColumns)
+export(SelectPreProc)
+export(ShowTopProfiler)
+export(SparseChangeCluster)
 export(StoichiometricMatrix)
+export(SubstractCommonTableCols)
 export(SuppressSim)
+export(Surrogate)
+export(TByElem)
+export(Tminus)
 export(TrailSpaces)
+export(Train)
 export(TranspAsPert)
+export(WriteModel)
+export(WriteModelResiduals)
+export(all_mda_mars_impvars)
+export(allcoluniquevals)
+export(cf)
+export(cfa)
+export(coltypes)
+export(coluniquevals)
+export(coluniratio)
+export(colwise_RSS)
+export(colwise_rescale)
+export(createTuneGrids)
+export(custom_scaler)
+export(dt2v)
+export(exc)
+export(exc_type)
+export(f2i)
+export(hb)
 export(mae)
+export(mda_mars_importance)
+export(mrm)
 export(msg)
+export(na.to.zero)
+export(namewithin)
+export(nan.to.zero)
+export(outminus)
 export(pH2Act)
+export(paralap)
+export(rescaling)
+export(roundbycol)
+export(rsi)
+export(safe_get_cores)
+export(seekcoltypeidx)
+export(seekcoltypename)
+export(sharedvalues)
+export(sliding_join)
+export(smartround)
 export(splitMultiFix)
 export(splitMultiKin)
+export(start_up)
 export(stopmsg)
+export(striplast)
+export(striplastx)
+export(take_top_pct_cols)
+export(to.zero)
+export(uvc)
+export(uvcm)
+export(uvt)
+export(write_evals)
 import(caret)
 import(data.table)
 import(graphics)

demo/00Index

@@ -3,4 +3,4 @@ demo-kinetics         1D reactive transport with kinetic chemistry
 demo-eq-generate-data Generate the training data set from 3 equilibrium simulations
 demo-eq-surr-RF       Generate the training data set, train randomForest surrogates and perform Reactive Transport simulations using them
 demo-kin-surr         Generate the training data set, train randomForest surrogates and perform Reactive Transport simulations using them
-
+demo-TrainMultiple    Uses the UNSTABLE infrastructure for comparing different trained surrogates

demo/demo-TrainMultiple.R

+des_path <- system.file("extdata", "demo_equilibrium_design.csv", package="RedModRphree")
+res_path <- system.file("extdata", "demo_equilibrium_result.csv", package="RedModRphree")
+des <-  data.table::fread(des_path)
+res <-  data.table::fread(res_path)
+
+## We create a directory where to dump the created data structures
+path_dumps <- "TrainedModels/"
+
+## if it does not exist we create it
+if (!dir.exists(path_dumps)) dir.create(path_dumps, showWarnings = FALSE)
+
+
+Train(c("PolyMARS", "glmStepAIC", "MARS"),
+     preprocessing_ind = c(17),
+     input_data  = des,
+     output_data = res,
+     seed = 2305,
+     train_para = TRUE,
+     run_para = TRUE,
+     preproc_para = FALSE,
+     selection_criteria = "MAD",
+     write_full_residuals=FALSE,
+     tuner=FALSE,
+     use_cores=8,
+     training_samples = 0.95,
+     write_filepath_prefix=path_dumps
+)
+
+
+a <- SelectedSurrogate(des)
+
+par(mfrow=c(4,2))
+
+for (i in colnames(des)) {
+    plot(res[,..i][[1]], a[,i],"p",pch=3, main=i,
+        xlab="Full physics", ylab="Surrogate")
+    abline(0,1,lty="dashed",col="grey")
+}