From 058fe513106a7cbafc6c4cd4f082aaad4433df31 Mon Sep 17 00:00:00 2001 From: Philip Delff Date: Thu, 23 Nov 2023 20:54:19 -0500 Subject: [PATCH] NMreadExt support for SAEM iterations and bugfix with NMreadSection --- DESCRIPTION | 2 +- NEWS.md | 13 + R/NMcheckData.R | 2 +- R/NMdataConf.R | 12 +- R/NMextractText.R | 25 +- R/NMreadExt.R | 43 +- R/NMreadSection.R | 9 +- R/NMtransInp.R | 6 +- man/NMextractText.Rd | 9 +- man/NMreadSection.Rd | 13 +- tests/testthat/testReference/NMreadExt_02.rds | Bin 1499 -> 1918 bytes tests/testthat/testReference/NMreadExt_03.rds | Bin 2170 -> 2854 bytes tests/testthat/testReference/NMreadExt_04.rds | Bin 1383 -> 1649 bytes tests/testthat/testReference/NMreadExt_05.rds | Bin 9992 -> 17423 bytes tests/testthat/test_NMscanData.R | 3 +- vignettes/derived/pkdata.csv | 3006 ++++++++--------- vignettes/derived/pkdata.rds | Bin 26326 -> 27374 bytes vignettes/derived/pkdata_meta.txt | 8 +- 18 files changed, 1593 insertions(+), 1558 deletions(-) diff --git a/DESCRIPTION b/DESCRIPTION index 40fe3398..98d36e83 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -1,7 +1,7 @@ Package: NMdata Type: Package Title: Preparation, Checking and Post-Processing Data for PK/PD Modeling -Version: 0.1.2.913 +Version: 0.1.3.901 Authors@R: c(person("Philip", "Delff", email = "philip@delff.dk", role = c("aut", "cre"))) Maintainer: Philip Delff Description: Efficient tools for preparation, checking and post-processing of data in PK/PD (pharmacokinetics/pharmacodynamics) modeling, with focus on use of Nonmem. Attention is paid to ensure consistency, traceability, and Nonmem compatibility of Data. Rigorously checks final Nonmem datasets. Implemented in 'data.table', but easily integrated with 'base' and 'tidyverse'. diff --git a/NEWS.md b/NEWS.md index 3024763f..54abdf1c 100644 --- a/NEWS.md +++ b/NEWS.md @@ -1,3 +1,16 @@ +# 0.1.4 + +## New features +NMdata functions will now by default look for input control streams +with file name extensions either `.mod` or `.ctl`. The user previously +had to tell NMdata to look for `.ctl` using configuration options or +function arguments but it will now work either way. An error will be +thrown if both should be found. + +## Bugfixes +* NMreadText would fail to disregard some comment lines when + `keep.comments=FALSE`. Fixed. + # 0.1.3 * Better support for models with multiple estimation steps. Particularly reading output tables now better distinguishes diff --git a/R/NMcheckData.R b/R/NMcheckData.R index 7ca99f56..b4f1b937 100644 --- a/R/NMcheckData.R +++ b/R/NMcheckData.R @@ -304,7 +304,7 @@ NMcheckData <- function(data,file,covs,covs.occ,cols.num,col.id="ID", } } - + if(!(is.character(col.dv)&&length(col.dv)==1)){ stop("col.dv must be a character and vector of length 1.") } diff --git a/R/NMdataConf.R b/R/NMdataConf.R index 80aa64cc..fc2e1c20 100644 --- a/R/NMdataConf.R +++ b/R/NMdataConf.R @@ -348,7 +348,17 @@ NMdataConfOptions <- function(name,allow.unknown=TRUE){ ) , file.mod=list( - default=function(file) fnExtension(file,ext=".mod") + ## default=function(file) fnExtension(file,ext=".mod") + + default=function(file) { + mod <- fnExtension(file,ext=".mod") + ctl <- fnExtension(file,ext=".ctl") + if(file.exists(mod)) { + if(file.exists(ctl)) stop("both .mod and .ctl found. Please define file.mod to choose one of them") + return(mod) + } + ctl + } ## has to be length 1 character or function ,is.allowed=function(x) is.function(x) || (length(x)==1 && is.character(x)) ,msg.not.allowed="file.mod must be a function or a character of length 1" diff --git a/R/NMextractText.R b/R/NMextractText.R index 91727c1b..aca806f3 100644 --- a/R/NMextractText.R +++ b/R/NMextractText.R @@ -22,12 +22,13 @@ ##' char.section. ##' @param return If "text", plain text lines are returned. If "idx", ##' matching line numbers are returned. "text" is default. -##' @param keep.empty Keep empty lines in output? Default is FALSE. ##' @param keep.name Keep the section name in output (say, "$PROBLEM") ##' Default is TRUE. It can only be FALSE, if return="text". -##' @param keep.comments Keep comment lines? This concerns lines that -##' consist of only white space and comments; comments after -##' actual contents are not concerned. +##' @param keep.comments Default is to keep comments. If FALSE, the +##' will be removed. +##' @param keep.empty Keep empty lines in output? Default is +##' FALSE. Notice, comments are removed before empty lines are +##' handled if `keep.comments=TRUE`. ##' @param as.one If multiple hits, concatenate into one. This will ##' most often be relevant with name="TABLE". If FALSE, a list ##' will be returned, each element representing a table. Default @@ -145,18 +146,20 @@ NMextractText <- function(file, lines, text, section, char.section, }) result <- idx.sections - if(!keep.empty){ - result <- lapply(result,function(x) - x[!grepl("^ *$",lines[x])] - ) - } if(!keep.comments){ + ## result <- lapply(result,function(x) + ## x[!grepl(" *;",lines[x])] + ## ) + lines <- sub(pattern=" *;.*$",replacement="",x=lines) + } + + if(!keep.empty){ result <- lapply(result,function(x) - x[!grepl("^ *;",lines[x])] + x[!grepl("^ *$",lines[x])] ) - lines <- sub(pattern=";.*$",replacement="",x=lines) } + if(return=="text"){ result <- lapply(result,function(x)lines[x]) diff --git a/R/NMreadExt.R b/R/NMreadExt.R index f65d8ab5..1cac27bb 100644 --- a/R/NMreadExt.R +++ b/R/NMreadExt.R @@ -21,7 +21,7 @@ ##' @export NMreadExt <- function(file.ext,return="pars",as.fun,modelname,col.model){ - + #### Section start: Dummy variables, only not to get NOTE's in pacakge checks #### ITERATION <- NULL @@ -49,7 +49,21 @@ NMreadExt <- function(file.ext,return="pars",as.fun,modelname,col.model){ stop("Argument return has to be one of: ", paste(allowed.return,collapse =", ")) } - + + addPartype <- function(pars){ + pars[,par.type:=NA_character_] + pars[grepl("^THETA",parameter),par.type:="THETA"] + pars[grepl("^OMEGA",parameter),par.type:="OMEGA"] + pars[grepl("^SIGMA",parameter),par.type:="SIGMA"] + pars[par.type=="THETA",i:=sub("THETA([0-9]+)","\\1",parameter)] + pars[par.type=="OMEGA",i:=sub("OMEGA\\(([0-9]+)\\,([0-9]+)\\)","\\1",parameter)] + pars[par.type=="OMEGA",j:=sub("OMEGA\\(([0-9]+)\\,([0-9]+)\\)","\\2",parameter)] + pars[par.type=="SIGMA",i:=sub("SIGMA\\(([0-9]+)\\,([0-9]+)\\)","\\1",parameter)] + pars[par.type=="SIGMA",j:=sub("SIGMA\\(([0-9]+)\\,([0-9]+)\\)","\\2",parameter)] + cols <- cc(i,j) + pars[,(cols):=lapply(.SD,as.integer),.SDcols=cols] + pars[] + } res.NMdat <- lapply(file.ext,function(file){ this.model <- modelname(file) @@ -80,31 +94,20 @@ NMreadExt <- function(file.ext,return="pars",as.fun,modelname,col.model){ res.NMdat <- mergeCheck(res.NMdat,dt.codes,by=cc(ITERATION),all.x=T,quiet=TRUE) ## res.NMdat - - pars <- res.NMdat[variable%in%dt.codes$variable,setdiff(colnames(res.NMdat),"OBJ"),with=FALSE] - pars <- addTableStep(pars,keep.table.name=FALSE) - - pars <- melt(pars,id.vars=cc(model,TABLENO,NMREP,table.step,ITERATION,variable),variable.name="parameter") - pars <- dcast(pars,model+TABLENO+NMREP+table.step+parameter~variable,value.var="value") - - pars[,par.type:=NA_character_] - pars[grepl("^THETA",parameter),par.type:="THETA"] - pars[grepl("^OMEGA",parameter),par.type:="OMEGA"] - pars[grepl("^SIGMA",parameter),par.type:="SIGMA"] - pars[par.type=="THETA",i:=sub("THETA([0-9]+)","\\1",parameter)] - pars[par.type=="OMEGA",i:=sub("OMEGA\\(([0-9]+)\\,([0-9]+)\\)","\\1",parameter)] - pars[par.type=="OMEGA",j:=sub("OMEGA\\(([0-9]+)\\,([0-9]+)\\)","\\2",parameter)] - pars[par.type=="SIGMA",i:=sub("SIGMA\\(([0-9]+)\\,([0-9]+)\\)","\\1",parameter)] - pars[par.type=="SIGMA",j:=sub("SIGMA\\(([0-9]+)\\,([0-9]+)\\)","\\2",parameter)] - cols <- cc(i,j) - pars[,(cols):=lapply(.SD,as.integer),.SDcols=cols] + if(nrow(pars)){ + pars <- melt(pars,id.vars=cc(model,TABLENO,NMREP,table.step,ITERATION,variable),variable.name="parameter") + pars <- dcast(pars,model+TABLENO+NMREP+table.step+parameter~variable,value.var="value") + pars <- addPartype(pars) + } + ## what to do about OBJ? Disregard? And keep in a iteration table instead? iterations <- res.NMdat[as.numeric(ITERATION)>(-1e9),!("variable")] iterations <- addTableStep(iterations,keep.table.name=FALSE) iterations <- melt(iterations,id.vars=cc(model,TABLENO,NMREP,table.step,ITERATION),variable.name="parameter") + iterations <- addPartype(iterations) res <- list(pars=pars,iterations=iterations) res <- lapply(res,as.fun) diff --git a/R/NMreadSection.R b/R/NMreadSection.R index af82f58d..08f14436 100644 --- a/R/NMreadSection.R +++ b/R/NMreadSection.R @@ -17,12 +17,13 @@ ##' sensitive. ##' @param return If "text", plain text lines are returned. If "idx", ##' matching line numbers are returned. "text" is default. -##' @param keep.empty Keep empty lines in output? Default is FALSE. +##' @param keep.comments Default is to keep comments. If FALSE, the +##' will be removed. +##' @param keep.empty Keep empty lines in output? Default is +##' FALSE. Notice, comments are removed before empty lines are +##' handled if `keep.comments=TRUE`. ##' @param keep.name Keep the section name in output (say, "$PROBLEM") ##' Default is FALSE. It can only be FALSE, if return="text". -##' @param keep.comments Keep comment lines? This concerns lines that -##' consist of only white space and comments; comments after -##' actual contents are not concerned. ##' @param as.one If multiple hits, concatenate into one. This will ##' most often be relevant with name="TABLE". If FALSE, a list ##' will be returned, each element representing a table. Default diff --git a/R/NMtransInp.R b/R/NMtransInp.R index 72d699d1..db846e2c 100644 --- a/R/NMtransInp.R +++ b/R/NMtransInp.R @@ -17,7 +17,7 @@ ## don't export. An internal function used by NMscanInput. NMtransInp <- function(data,file,translate=TRUE,recover.cols=TRUE){ - + #### Section start: Dummy variables, only not to get NOTE's in package checks #### datafile <- NULL DATA <- NULL @@ -27,7 +27,7 @@ NMtransInp <- function(data,file,translate=TRUE,recover.cols=TRUE){ ### Section end: Dummy variables, only not to get NOTE's in package checks #### stopifnot(is.data.table(data)) - + #### this should be supported now ## if( !translate && !recover.cols ) {messageWrap("recover.rows=FALSE is only allowed when translate=TRUE.",fun.msg=stop)} @@ -37,6 +37,8 @@ NMtransInp <- function(data,file,translate=TRUE,recover.cols=TRUE){ lines <- NMreadSection(file,section="INPT",keep.name=FALSE,keep.comments=FALSE,clean.spaces=TRUE) } if(is.null(lines)) {stop("Could not find $INPUT or $INPT section in control stream. Cannot interpret data. Is file really the path to a valid nonmem control stream?")} + + ## drop comments ## names can be separated by , or " " or both. So one , between alphanumerics is replaced by a single space lines <- gsub("([[:alnum:]]) *, *([[:alnum:]])","\\1 \\2",lines) diff --git a/man/NMextractText.Rd b/man/NMextractText.Rd index c64e1fe9..bb3e3e74 100644 --- a/man/NMextractText.Rd +++ b/man/NMextractText.Rd @@ -54,14 +54,15 @@ char.section.} \item{return}{If "text", plain text lines are returned. If "idx", matching line numbers are returned. "text" is default.} -\item{keep.empty}{Keep empty lines in output? Default is FALSE.} +\item{keep.empty}{Keep empty lines in output? Default is +FALSE. Notice, comments are removed before empty lines are +handled if `keep.comments=TRUE`.} \item{keep.name}{Keep the section name in output (say, "$PROBLEM") Default is TRUE. It can only be FALSE, if return="text".} -\item{keep.comments}{Keep comment lines? This concerns lines that -consist of only white space and comments; comments after -actual contents are not concerned.} +\item{keep.comments}{Default is to keep comments. If FALSE, the +will be removed.} \item{as.one}{If multiple hits, concatenate into one. This will most often be relevant with name="TABLE". If FALSE, a list diff --git a/man/NMreadSection.Rd b/man/NMreadSection.Rd index a8f39634..48bdb876 100644 --- a/man/NMreadSection.Rd +++ b/man/NMreadSection.Rd @@ -46,14 +46,15 @@ sensitive.} \item{return}{If "text", plain text lines are returned. If "idx", matching line numbers are returned. "text" is default.} -\item{keep.empty}{Keep empty lines in output? Default is FALSE.} +\item{keep.empty}{Keep empty lines in output? Default is +FALSE. Notice, comments are removed before empty lines are +handled if `keep.comments=TRUE`.} \item{keep.name}{Keep the section name in output (say, "$PROBLEM") Default is FALSE. It can only be FALSE, if return="text".} -\item{keep.comments}{Keep comment lines? This concerns lines that -consist of only white space and comments; comments after -actual contents are not concerned.} +\item{keep.comments}{Default is to keep comments. If FALSE, the +will be removed.} \item{as.one}{If multiple hits, concatenate into one. This will most often be relevant with name="TABLE". If FALSE, a list @@ -94,9 +95,9 @@ suitable for the results part too. } \section{Functions}{ \itemize{ -\item \code{NMgetSection()}: Deprecated function name. Use NMreadSection. - +\item \code{NMgetSection}: Deprecated function name. 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+"writtenTo","derived/pkdata.rds derived/pkdata.csv" +"Description","PK data for the Data Preparation vignette."