diff options
Diffstat (limited to 'R/drfit.R')
| -rw-r--r-- | R/drfit.R | 621 |
1 files changed, 0 insertions, 621 deletions
@@ -37,624 +37,3 @@ drdata <- function(substances, experimentator = "%", db = "cytotox", data$substance <- factor(data$substance,levels=substances) return(data) } - -linlogitf <- function(x,k,f,mu,b) -{ - k*(1 + f*x) / (1 + ((2*f*(10^mu) + 1) * ((x/(10^mu))^b))) -} - -drfit <- function(data, startlogED50 = NA, chooseone=TRUE, - probit = TRUE, logit = FALSE, weibull = FALSE, - linlogit = FALSE, linlogitWrong = NA, allWrong = NA, - s0 = 0.5, b0 = 2, f0 = 0) -{ - if(!is.null(data$ok)) data <- subset(data,ok!="no fit") # Don't use data with - # ok set to "no fit" - substances <- levels(data$substance) - - ri <- rix <- 0 # ri is the index over the result rows - # rix is used later to check if any - # model result was appended - rsubstance <- array() # the substance names in the results - rndl <- vector() # number of dose levels - rn <- vector() # mean number of replicates - # in each dose level - runit <- vector() # vector of units for each result row - rlhd <- rlld <- vector() # highest and lowest doses tested - mtype <- array() # the modeltypes - sigma <- array() # the standard deviation of the residuals - logED50 <- vector() - stderrlogED50 <- vector() - a <- b <- c <- vector() - - splitted <- split(data,data$substance) - for (i in substances) { - tmp <- splitted[[i]] - fit <- FALSE - if (length(tmp) != 0) { - unit <- levels(as.factor(as.vector(tmp$unit))) - cat("\n",i,": Fitting data...\n",sep="") - } else { - unit <- "" - cat("\n",i,": No data\n",sep="") - } - if (length(unit) > 1) { - cat("More than one unit for substance ",i,", halting\n\n",sep="") - break - } - if (length(tmp$response) == 0) { - nodata = TRUE - } else { - nodata = FALSE - } - rix <- ri - if (nodata) { - n <- ndl <- 0 - } else { - ndl <- length(levels(factor(tmp$dose))) - n <- round(length(tmp$response)/ndl) - if (is.na(startlogED50[i])){ - w <- 1/abs(tmp$response - 0.3) - startlogED50[[i]] <- sum(w * log10(tmp$dose))/sum(w) - } - highestdose <- max(tmp$dose) - lowestdose <- min(tmp$dose) - lhd <- log10(highestdose) - lld <- log10(lowestdose) - responseathighestdose <- mean(subset(tmp,dose==highestdose)$response) - responseatlowestdose <- mean(subset(tmp,dose==lowestdose)$response) - if (responseathighestdose < 0.5) { - inactive <- FALSE - if (responseatlowestdose < 0.5) { - active <- TRUE - } else { - active <- FALSE - if (linlogit && - length(subset(linlogitWrong,linlogitWrong == i))==0 && - length(subset(allWrong,allWrong == i))==0) { - m <- try(nls(response ~ linlogitf(dose,1,f,logED50,b), - data=tmp, - start=list(f=f0,logED50=startlogED50[[i]],b=b0))) - if (!inherits(m, "try-error")) { - fit <- TRUE - ri <- ri + 1 - s <- summary(m) - sigma[[ri]] <- s$sigma - rsubstance[[ri]] <- i - rndl[[ri]] <- ndl - rn[[ri]] <- n - runit[[ri]] <- unit - rlld[[ri]] <- log10(lowestdose) - rlhd[[ri]] <- log10(highestdose) - logED50[[ri]] <- coef(m)[["logED50"]] - if (logED50[[ri]] > rlhd[[ri]]) { - mtype[[ri]] <- "no fit" - logED50[[ri]] <- NA - stderrlogED50[[ri]] <- NA - a[[ri]] <- NA - b[[ri]] <- NA - c[[ri]] <- NA - } else { - mtype[[ri]] <- "linlogit" - stderrlogED50[[ri]] <- s$parameters["logED50","Std. Error"] - a[[ri]] <- coef(m)[["logED50"]] - b[[ri]] <- coef(m)[["b"]] - c[[ri]] <- coef(m)[["f"]] - } - } - } - - if (probit && - length(subset(allWrong,allWrong == i))==0) { - m <- try(nls(response ~ pnorm(-log10(dose),-logED50,scale), - data=tmp, - start=list(logED50=startlogED50[[i]],scale=1))) - if (chooseone==FALSE || fit==FALSE) { - if (!inherits(m, "try-error")) { - fit <- TRUE - ri <- ri + 1 - s <- summary(m) - sigma[[ri]] <- s$sigma - rsubstance[[ri]] <- i - rndl[[ri]] <- ndl - rn[[ri]] <- n - runit[[ri]] <- unit - rlld[[ri]] <- log10(lowestdose) - rlhd[[ri]] <- log10(highestdose) - logED50[[ri]] <- coef(m)[["logED50"]] - c[[ri]] <- NA - if (logED50[[ri]] > rlhd[[ri]]) { - mtype[[ri]] <- "no fit" - logED50[[ri]] <- NA - stderrlogED50[[ri]] <- NA - a[[ri]] <- NA - b[[ri]] <- NA - } else { - mtype[[ri]] <- "probit" - stderrlogED50[[ri]] <- s$parameters["logED50","Std. Error"] - a[[ri]] <- coef(m)[["logED50"]] - b[[ri]] <- coef(m)[["scale"]] - } - } - } - } - - if (logit && - length(subset(allWrong,allWrong == i))==0) { - m <- try(nls(response ~ plogis(-log10(dose),-logED50,scale), - data=tmp, - start=list(logED50=startlogED50[[i]],scale=1))) - if (chooseone==FALSE || fit==FALSE) { - if (!inherits(m, "try-error")) { - fit <- TRUE - ri <- ri + 1 - s <- summary(m) - sigma[[ri]] <- s$sigma - rsubstance[[ri]] <- i - rndl[[ri]] <- ndl - rn[[ri]] <- n - runit[[ri]] <- unit - rlld[[ri]] <- log10(lowestdose) - rlhd[[ri]] <- log10(highestdose) - logED50[[ri]] <- a[[ri]] <- coef(m)[["logED50"]] - b[[ri]] <- coef(m)[["scale"]] - c[[ri]] <- NA - if (logED50[[ri]] > rlhd[[ri]]) { - mtype[[ri]] <- "no fit" - logED50[[ri]] <- NA - stderrlogED50[[ri]] <- NA - a[[ri]] <- NA - b[[ri]] <- NA - } else { - mtype[[ri]] <- "logit" - stderrlogED50[[ri]] <- s$parameters["logED50","Std. Error"] - } - } - } - } - - if (weibull && - length(subset(allWrong,allWrong == i))==0) { - m <- try(nls(response ~ pweibull(-log10(dose)+location,shape), - data=tmp, - start=list(location=startlogED50[[i]],shape=s0))) - if (chooseone==FALSE || fit==FALSE) { - if (!inherits(m, "try-error")) { - fit <- TRUE - ri <- ri + 1 - s <- summary(m) - sigma[[ri]] <- s$sigma - rsubstance[[ri]] <- i - rndl[[ri]] <- ndl - rn[[ri]] <- n - runit[[ri]] <- unit - rlld[[ri]] <- log10(lowestdose) - rlhd[[ri]] <- log10(highestdose) - a[[ri]] <- coef(m)[["location"]] - b[[ri]] <- coef(m)[["shape"]] - sqrdev <- function(logdose) { - (0.5 - pweibull( - logdose + a[[ri]], b[[ri]]))^2 - } - logED50[[ri]] <- nlm(sqrdev,startlogED50[[i]])$estimate - c[[ri]] <- NA - if (logED50[[ri]] > rlhd[[ri]]) { - mtype[[ri]] <- "no fit" - logED50[[ri]] <- NA - stderrlogED50[[ri]] <- NA - a[[ri]] <- NA - b[[ri]] <- NA - } else { - mtype[[ri]] <- "weibull" - stderrlogED50[[ri]] <- NA - } - } - } - } - - } - - } else { - inactive <- TRUE - } - } - if (ri == rix) { # if no entry was appended for this substance - ri <- ri + 1 - rsubstance[[ri]] <- i - rndl[[ri]] <- ndl - rn[[ri]] <- n - if (nodata) { - rlld[[ri]] <- rlhd[[i]] <- NA - mtype[[ri]] <- "no data" - runit[[ri]] <- NA - } else { - rlld[[ri]] <- log10(lowestdose) - rlhd[[i]] <- log10(highestdose) - runit[[ri]] <- unit - if (inactive) { - mtype[[ri]] <- "inactive" - } else { - if (active) { - mtype[[ri]] <- "active" - } else { - mtype[[ri]] <- "no fit" - } - } - } - sigma[[ri]] <- NA - logED50[[ri]] <- NA - stderrlogED50[[ri]] <- NA - a[[ri]] <- NA - b[[ri]] <- NA - c[[ri]] <- NA - } - } - results <- data.frame(rsubstance, rndl, rn, rlld, rlhd, mtype, logED50, stderrlogED50, runit, sigma, a, b) - names(results) <- c("Substance","ndl","n","lld","lhd","mtype","logED50","std","unit","sigma","a","b") - if (linlogit) { - results$c <- c - } - rownames(results) <- 1:ri - return(results) -} - -drplot <- function(drresults, data, - dtype = "std", alpha = 0.95, ctype = "none", - path = "./", fileprefix = "drplot", overlay = FALSE, - postscript = FALSE, pdf = FALSE, png = FALSE, - bw = TRUE, - pointsize = 12, - colors = 1:8, devoff=T, lpos="topright") -{ - # Check if all data have the same unit - unitlevels <- levels(as.factor(drresults$unit)) - if (length(unitlevels) == 1) { - unit <- unitlevels - } else { - unit <- "different units" - } - - # Get the plot limits on the x-axis (log of the dose) and y axis - if(is.data.frame(data)) { - nonzerodata <- subset(data,dose!=0) - nonzerodata$substance <- factor(nonzerodata$substance) # Get rid of pseudo substance names of controls - zerodata <- subset(data,dose==0) - nc <- length(zerodata$dose) # Number of control points - if (nc > 0) { - sdc <- sd(zerodata$response) # Standard deviation of control responses - controlconf <- sdc * qt((1 + alpha)/2, nc - 1) / sqrt(nc) - cat("There are ",nc,"data points with dose 0 (control values)\n") - cat("with a standard deviation of",sdc,"\n") - cat("and a confidence interval of",controlconf,"\n") - if (nc < 3) { - cat("\nThere are less than 3 control points, therefore their scatter\n") - cat("will not be displayed\n") - ctype = "none" - } - } else { - if (ctype != "none") { - stop("There are no controls in the dataset, and therefore ", - "their scatter cannot be displayed\n") - } - } - lld <- log10(min(nonzerodata$dose)) - lhd <- log10(max(nonzerodata$dose)) - hr <- max(nonzerodata$response) - if (ctype == "std") hr <- max(hr,1 + sdc) - if (ctype == "conf") hr <- max(hr,1 + controlconf) - dsubstances <- levels(nonzerodata$substance) - } else { - lld <- min(drresults[["logED50"]],na.rm=TRUE) - 2 - lhd <- max(drresults[["logED50"]],na.rm=TRUE) + 2 - if (length(subset(drresults,mtype=="linlogit")$Substance) != 0) { - hr <- 1.8 - } else { - hr <- 1.0 - } - } - - # Prepare overlay plot if requested - if (overlay) - { - if (postscript) { - filename = paste(path,fileprefix,".eps",sep="") - postscript(file=filename, - paper="special",width=7,height=7,horizontal=FALSE, pointsize=pointsize) - cat("Created File: ",filename,"\n") - } - if (pdf) { - filename = paste(path,fileprefix,".pdf",sep="") - pdf(file=filename, - paper="special",width=7,height=7,horizontal=FALSE, pointsize=pointsize) - cat("Created File: ",filename,"\n") - } - if (png) { - filename = paste(path,fileprefix,".png",sep="") - png(filename=filename, - width=500, height=500, pointsize=pointsize) - cat("Created File: ",filename,"\n") - } - if (!postscript && !png && !pdf) { - get(getOption("device"))(width=7,height=7) - } - - plot(0,type="n", - xlim=c(lld - 0.5, lhd + 1), - ylim= c(-0.1, hr + 0.2), - xlab=paste("Decadic Logarithm of the dose in ", unit), - ylab="Normalized response") - } - - # Plot the data either as raw data or as error bars - if(is.data.frame(data)) { - splitted <- split(nonzerodata,nonzerodata$substance) - # n is the index for the dose-response curves - n <- 0 - if (bw) colors <- rep("black",length(dsubstances)) - # Loop over the substances in the data - for (i in dsubstances) { - n <- n + 1 - tmp <- splitted[[i]] - if (length(tmp$response) != 0) { - color <- colors[[n]] - # Prepare the single graphs if an overlay is not requested - if (!overlay) - { - if (postscript) { - filename = paste(path,fileprefix,sub(" ","_",i),".eps",sep="") - postscript(file=filename, - paper="special",width=7,height=7,horizontal=FALSE,pointsize=pointsize) - cat("Created File: ",filename,"\n") - } - if (pdf) { - filename = paste(path,fileprefix,sub(" ","_",i),".pdf",sep="") - pdf(file=filename, - paper="special",width=7,height=7,horizontal=FALSE,pointsize=pointsize) - cat("Created File: ",filename,"\n") - } - if (png) { - filename = paste(path,fileprefix,sub(" ","_",i),".png",sep="") - png(filename=filename, - width=500, height=500, pointsize=pointsize) - cat("Created File: ",filename,"\n") - } - if (!postscript && !png && !pdf) { - get(getOption("device"))(width=7,height=7) - } - - plot(0,type="n", - xlim=c(lld - 0.5, lhd + 2), - ylim= c(-0.1, hr + 0.2), - xlab=paste("Decadic Logarithm of the dose in ", unit), - ylab="Normalized response") - } - if (!overlay) legend(lpos, i,lty = 1, col = color, inset=0.05) - tmp$dosefactor <- factor(tmp$dose) # necessary because the old - # factor has all levels, not - # only the ones tested with - # this substance - - # Plot the control lines, if requested - if (ctype == "std") { - abline(h = 1 - sdc, lty = 2) - abline(h = 1 + sdc, lty = 2) - } - if (ctype == "conf") { - abline(h = 1 - controlconf, lty = 2) - abline(h = 1 + controlconf, lty = 2) - } - - # Plot the data, if requested - if (dtype != "none") { - if (dtype == "raw") { - points(log10(tmp$dose),tmp$response,col=color) - } else { - splitresponses <- split(tmp$response,tmp$dosefactor) - means <- sapply(splitresponses,mean) - lengths <- sapply(splitresponses,length) - vars <- sapply(splitresponses,var) - standarddeviations <- sqrt(vars) - } - if (dtype == "std") - { - tops <- means + standarddeviations - bottoms <- means - standarddeviations - } - if (dtype == "conf") - { - confidencedeltas <- qt((1 + alpha)/2, lengths - 1) * sqrt(vars) - tops <- means + confidencedeltas - bottoms <- means - confidencedeltas - } - if (dtype != "raw") - { - x <- log10(as.numeric(levels(tmp$dosefactor))) - segments(x,bottoms,x,tops,col=color) - points(x,means,col=color) - smidge <- 0.05 - segments(x - smidge,bottoms,x + smidge,bottoms,col=color) - segments(x - smidge,tops,x + smidge,tops,col=color) - } - } - - # Plot the fits, if there are any - fits <- subset(drresults,Substance == i) - nf <- length(fits$Substance) # number of fits to plot - if (nf > 0) { - for (j in 1:nf) - { - logED50 <- fits[j,"logED50"] - mtype <- as.character(fits[j, "mtype"]) - if (mtype == "probit") { - scale <- fits[j,"b"] - plot(function(x) pnorm(-x,-logED50,scale),lld - 0.5, lhd + 2, add=TRUE,col=color) - } - if (mtype == "logit") { - scale <- fits[j,"b"] - plot(function(x) plogis(-x,-logED50,scale),lld - 0.5, lhd + 2, add=TRUE,col=color) - } - if (mtype == "weibull") { - location <- fits[j,"a"] - shape <- fits[j,"b"] - plot(function(x) pweibull(-x+location,shape),lld - 0.5, lhd + 2, add=TRUE,col=color) - } - if (mtype == "linlogit") { - plot(function(x) linlogitf(10^x,1,fits[j,"c"],fits[j,"logED50"],fits[j,"b"]), - lld - 0.5, lhd + 2, - add=TRUE,col=color) - } - } - } - if (!overlay && (postscript || png || pdf)) dev.off() - } else { - cat("No data for ",i,"\n") - } - } - } - if (overlay) legend(lpos, dsubstances,lty = 1, col = colors, inset=0.05) - if (overlay && (postscript || png || pdf)) { - if (devoff) { - dev.off() - } - } -} - -checkplate <- function(plate,db="cytotox") -{ - library(RODBC) - channel <- odbcConnect(db,uid="cytotox",pwd="cytotox",case="tolower") - - if (db == "cytotox") { - responsetype <- "viability" - testtype <- "celltype" - } else { - responsetype <- "activity" - testtype <- "enzyme" - } - - platequery <- paste("SELECT experimentator,substance,",testtype,",conc,unit,",responsetype,",performed,ok", - "FROM ",db," WHERE plate=", plate) - - controlquery <- paste("SELECT type,response FROM controls WHERE plate=",plate) - - platedata <- sqlQuery(channel,platequery) - controldata <- sqlQuery(channel,controlquery) - - odbcClose(channel) - - if (length(platedata$experimentator) < 1) { - cat("There is no response data for plate ",plate," in database ",db,"\n") - } else { - platedata$experimentator <- factor(platedata$experimentator) - platedata$type <- factor(platedata[[testtype]]) - platedata$substance <- factor(platedata$substance) - platedata$unit <- factor(platedata$unit) - platedata$performed <- factor(platedata$performed) - platedata$ok <- factor(platedata$ok) - - blinds <- subset(controldata,type=="blind") - controls <- subset(controldata,type=="control") - - numberOfBlinds <- length(blinds$response) - numberOfControls <- length(controls$response) - meanOfBlinds <- mean(blinds$response) - meanOfControls <- mean(controls$response) - stdOfBlinds <- sd(blinds$response) - stdOfControls <- sd(controls$response) - percentstdOfcontrols <-stdOfControls *100/meanOfControls - - cat("Plate ",plate," from database ",db,"\n", - "\tExperimentator: ",levels(platedata$experimentator),"\n", - "\tType(s): ",levels(platedata$type),"\n", - "\tPerformed on : ",levels(platedata$performed),"\n", - "\tSubstance(s): ",levels(platedata$substance),"\n", - "\tConcentration unit: ",levels(platedata$unit),"\n", - "\tOK: ",levels(platedata$ok),"\n", - "\t\tNumber \tMean \t\tStandard Deviation \t% Standard Deviation \n", - "\tblind\t",numberOfBlinds,"\t",meanOfBlinds,"\t",stdOfBlinds,"\n", - "\tcontrol\t",numberOfControls,"\t",meanOfControls,"\t",stdOfControls,"\t\t",percentstdOfcontrols,"\n") - - par(ask=TRUE) - - boxplot(blinds$response,controls$response,names=c("blinds","controls"),ylab="Response",main=paste("Plate ",plate)) - - drdata <- platedata[c(2,4,6)] - drdata$substance <- factor(drdata$substance) - substances <- levels(drdata$substance) - - plot(log10(drdata$conc),drdata$viability, - xlim=c(-2.5, 4.5), - ylim= c(-0.1, 2), - xlab=paste("decadic logarithm of the concentration in ",levels(platedata$unit)), - ylab=responsetype) - - drdatalist <- split(drdata,drdata$substance) - - for (i in 1:length(drdatalist)) { - points(log10(drdatalist[[i]]$conc),drdatalist[[i]][[responsetype]],col=i); - } - - legend("topleft",substances, pch=1, col=1:length(substances), inset=0.05) - title(main=paste("Plate ",plate," - ",levels(platedata$experimentator)," - ",levels(platedata$type))) - } -} - -checksubstance <- function(substance,db="cytotox",experimentator="%",celltype="%",enzymetype="%",whereClause="1",ok="%") -{ - library(RODBC) - channel <- odbcConnect(db,uid="cytotox",pwd="cytotox",case="tolower") - - if (db == "cytotox") { - responsetype <- "viability" - testtype <- "celltype" - type <- celltype - } else { - responsetype <- "activity" - testtype <- "enzyme" - type <- enzymetype - } - query <- paste("SELECT experimentator,substance,",testtype,",plate,conc,unit,",responsetype,",ok", - " FROM ",db," WHERE substance LIKE '", - substance,"' AND experimentator LIKE '", - experimentator,"' AND ",testtype," LIKE '", - type,"' AND ", - whereClause," AND ok LIKE '",ok,"'",sep="") - - data <- sqlQuery(channel,query) - odbcClose(channel) - - data$experimentator <- factor(data$experimentator) - data$substance <- factor(data$substance) - substances <- levels(data$substance) - data$type <- factor(data[[testtype]]) - data$plate <- factor(data$plate) - plates <- levels(data$plate) - concentrations <- split(data$conc,data$conc) - concentrations <- as.numeric(names(concentrations)) - data$unit <- factor(data$unit) - data$ok <- factor(data$ok) - - if (length(plates)>6) { - palette(rainbow(length(plates))) - } - - plot(log10(data$conc),data[[responsetype]], - xlim=c(-2.5, 4.5), - ylim= c(-0.1, 2), - xlab=paste("decadic logarithm of the concentration in ",levels(data$unit)), - ylab=responsetype) - - platelist <- split(data,data$plate) - - for (i in 1:length(platelist)) { - points(log10(platelist[[i]]$conc),platelist[[i]][[responsetype]],col=i); - } - - legend("topleft", plates, pch=1, col=1:length(plates), inset=0.05) - title(main=paste(substance," - ",levels(data$experimentator)," - ",levels(data$type))) - - cat("Substanz ",substance,"\n", - "\tExperimentator(s):",levels(data$experimentator),"\n", - "\tType(s):\t",levels(data$type),"\n", - "\tSubstance(s):\t",levels(data$substance),"\n", - "\tPlate(s):\t",plates,"\n\n") -} |