Re-added InputFromList. Reworked demo-validate.

NAMESPACE

@@ -24,6 +24,7 @@ export(FlattenList)
 export(FormSelectedOutput)
 export(FormulaFromBal)
 export(FormulaToExpression)
+export(InputFromList)
 export(Matplot)
 export(MatplotSingle)
 export(ParseFormula)

R/Rphree_Utils.R

 ### Utility functions for RedModRphree
 
 ### Marco De Lucia, delucia@gfz-potsdam.de, 2009-2021
-### Time-stamp: "Last modified 2021-06-26 17:40:57 delucia"
+### Time-stamp: "Last modified 2021-06-30 16:33:18 delucia"
 
 ##' Replicates an input buffer containing only one SOLUTION, taking
 ##' care of SOLUTION/KINETICS/PURE identifiers. Eventually inserts a
@@ -351,6 +351,55 @@ RGetPhases <- function(lin, which=NULL, delta=TRUE)
 }
 
 
+##' Transforms a parsed solution list in a new input buffer. Given the
+##' large number of options offered by PHREEQC, this function must be
+##' considered just a stub and the user should adapt it to his needs.
+##' In particular, KINETIC blocks are programmatically disregarded.
+##'
+##' Since the function operates on lists formed from PHREEQC output
+##' buffers, it automatically uses molality as unit and adds the line
+##' "units mol/kgw" to the script.
+##' @title Transform a parsed output list in a new input buffer
+##' @param lin a list containing a parsed PHREEQC output, typically
+##'     resulting from \link{ReadOut}.
+##' @param rem Optional, character vector containing the names of the
+##'     desc properties to include in the new input script. If
+##'     missing, pH, pe, temp and water are included by default.
+##' @param title optional, character. TITLE to appear in the new input
+##'     buffer.
+##' @param signif integer specifying how many significant digits will
+##'     be written in the buffer. Defaults to 10.
+##' @return An input buffer ready for further manipulation and/or a
+##'     new Rphree call.
+##' @author MDL
+##' @export
+InputFromList <- function(lin, rem, title=NULL, signif=10L)
+{
+    ## check that totals, phases, pH and pe are in the list
+    if (missing(rem))
+        rem <- c("pH","pe","temp","water")
+    if (!is.null(title))
+        title <- paste("TITLE",title)
+    ## Desc
+    ind_desk <- match(rem,rownames(lin$desc))
+    desc <- c(paste(rownames(lin$desc)[ind_desk], signif(lin$desc[ind_desk,1],signif), sep="  " ), "units mol/kgw")
+    
+    ## totals
+    tot <- paste(rownames(lin$tot), signif(lin$tot[,"molal"],signif))
+
+    ## Equilibrium phases
+    if ("pphases" %in% names(lin))
+        phases <- paste(rownames(lin$pphases), 0.0, signif(lin$pphases[,1]))
+    else
+        phases <- NULL
+  
+    ## All SOLUTION
+    buff <- c(title, "SOLUTION 1", desc, tot,"PURE 1", phases, "END")
+    ##  print(buff)
+    return(buff)
+}
+
+
 ## ##' Workhorse function for extraction of results from a solution,
 ## ##' specifically equilibrium phases. 
 ## ##'

man/InputFromList.Rd

+% Generated by roxygen2: do not edit by hand
+% Please edit documentation in R/Rphree_Utils.R
+\name{InputFromList}
+\alias{InputFromList}
+\title{Transform a parsed output list in a new input buffer}
+\usage{
+InputFromList(lin, rem, title = NULL, signif = 10L)
+}
+\arguments{
+\item{lin}{a list containing a parsed PHREEQC output, typically
+resulting from \link{ReadOut}.}
+
+\item{rem}{Optional, character vector containing the names of the
+desc properties to include in the new input script. If
+missing, pH, pe, temp and water are included by default.}
+
+\item{title}{optional, character. TITLE to appear in the new input
+buffer.}
+
+\item{signif}{integer specifying how many significant digits will
+be written in the buffer. Defaults to 10.}
+}
+\value{
+An input buffer ready for further manipulation and/or a
+    new Rphree call.
+}
+\description{
+Transforms a parsed solution list in a new input buffer. Given the
+large number of options offered by PHREEQC, this function must be
+considered just a stub and the user should adapt it to his needs.
+In particular, KINETIC blocks are programmatically disregarded.
+}
+\details{
+Since the function operates on lists formed from PHREEQC output
+buffers, it automatically uses molality as unit and adds the line
+"units mol/kgw" to the script.
+}
+\author{
+MDL
+}