Mercurial > repos > lecorguille > ipo
annotate lib.r @ 0:ac5f2936575b draft
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author | lecorguille |
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date | Thu, 03 Aug 2017 06:00:00 -0400 |
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children | ae8de756dfcf |
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planemo upload commit 131562ad89c33a2f87754936ce3c8fe6899484c0
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1 ## |
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2 ## This function launch IPO functions to get the best parameters for xcmsSet |
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3 ## A sample among the whole dataset is used to save time |
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4 ## |
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5 ipo4xcmsSet = function(directory, parametersOutput, listArguments, samplebyclass=4) { |
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6 setwd(directory) |
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7 |
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8 files = list.files(".", recursive=T) # "KO/ko15.CDF" "KO/ko16.CDF" "WT/wt15.CDF" "WT/wt16.CDF" |
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9 files_classes = basename(dirname(files)) # "KO", "KO", "WT", "WT" |
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10 |
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11 mzmlfile = files |
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12 if (samplebyclass > 0) { |
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13 #random selection of N files for IPO in each class |
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14 classes<-unique(basename(dirname(files))) |
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15 mzmlfile = NULL |
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16 for (class_i in classes){ |
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17 files_class_i = files[files_classes==class_i] |
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18 if (samplebyclass > length(files_class_i)) { |
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19 mzmlfile = c(mzmlfile, files_class_i) |
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20 } else { |
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21 mzmlfile = c(mzmlfile,sample(files_class_i,samplebyclass)) |
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22 } |
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23 } |
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24 } |
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25 #@TODO: else, must we keep the RData to been use directly by group? |
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26 |
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27 cat("\t\tSamples used:\n") |
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28 print(mzmlfile) |
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29 |
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30 peakpickingParameters = getDefaultXcmsSetStartingParams(listArguments[["method"]]) #get default parameters of IPO |
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31 |
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32 # filter listArguments to only get releavant parameters and complete with those that are not declared |
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33 peakpickingParametersUser = c(listArguments[names(listArguments) %in% names(peakpickingParameters)], peakpickingParameters[!(names(peakpickingParameters) %in% names(listArguments))]) |
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34 peakpickingParametersUser$verbose.columns = TRUE |
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35 |
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36 #peakpickingParametersUser$profparam <- list(step=0.005) #not yet used by IPO have to think of it for futur improvement |
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37 resultPeakpicking = optimizeXcmsSet(mzmlfile, peakpickingParametersUser, nSlaves=peakpickingParametersUser$nSlaves, subdir="../IPO_results") #some images generated by IPO |
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38 |
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39 # export |
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40 resultPeakpicking_best_settings_parameters = resultPeakpicking$best_settings$parameters[!(names(resultPeakpicking$best_settings$parameters) %in% c("nSlaves","verbose.columns"))] |
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41 write.table(t(as.data.frame(resultPeakpicking_best_settings_parameters)), file=parametersOutput, sep="\t", row.names=T, col.names=F, quote=F) #can be read by user |
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42 |
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43 return (resultPeakpicking$best_settings$xset) |
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44 } |
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45 |
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46 ## |
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47 ## This function launch IPO functions to get the best parameters for group and retcor |
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48 ## |
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49 ipo4retgroup = function(xset, directory, parametersOutput, listArguments, samplebyclass=4) { |
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50 setwd(directory) |
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51 |
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52 files = list.files(".", recursive=T) # "KO/ko15.CDF" "KO/ko16.CDF" "WT/wt15.CDF" "WT/wt16.CDF" |
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53 files_classes = basename(dirname(files)) # "KO", "KO", "WT", "WT" |
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54 |
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55 retcorGroupParameters = getDefaultRetGroupStartingParams(listArguments[["retcorMethod"]]) #get default parameters of IPO |
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56 print(retcorGroupParameters) |
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57 # filter listArguments to only get releavant parameters and complete with those that are not declared |
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58 retcorGroupParametersUser = c(listArguments[names(listArguments) %in% names(retcorGroupParameters)], retcorGroupParameters[!(names(retcorGroupParameters) %in% names(listArguments))]) |
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59 print("retcorGroupParametersUser") |
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60 print(retcorGroupParametersUser) |
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61 resultRetcorGroup = optimizeRetGroup(xset, retcorGroupParametersUser, nSlaves=listArguments[["nSlaves"]], subdir="../IPO_results") #some images generated by IPO |
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62 |
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63 # export |
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64 resultRetcorGroup_best_settings_parameters = resultRetcorGroup$best_settings |
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65 write.table(t(as.data.frame(resultRetcorGroup_best_settings_parameters)), file=parametersOutput, sep="\t", row.names=T, col.names=F, quote=F) #can be read by user |
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66 } |
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67 |
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68 |
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69 |
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70 |
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71 ## |
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72 ## This function check if xcms will found all the files |
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73 ## |
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74 #@author Gildas Le Corguille lecorguille@sb-roscoff.fr ABiMS TEAM |
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75 checkFilesCompatibilityWithXcms <- function(directory) { |
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76 cat("Checking files filenames compatibilities with xmcs...\n") |
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77 # WHAT XCMS WILL FIND |
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78 filepattern <- c("[Cc][Dd][Ff]", "[Nn][Cc]", "([Mm][Zz])?[Xx][Mm][Ll]","[Mm][Zz][Dd][Aa][Tt][Aa]", "[Mm][Zz][Mm][Ll]") |
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79 filepattern <- paste(paste("\\.", filepattern, "$", sep = ""),collapse = "|") |
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80 info <- file.info(directory) |
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81 listed <- list.files(directory[info$isdir], pattern = filepattern,recursive = TRUE, full.names = TRUE) |
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82 files <- c(directory[!info$isdir], listed) |
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83 files_abs <- file.path(getwd(), files) |
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84 exists <- file.exists(files_abs) |
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85 files[exists] <- files_abs[exists] |
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86 files[exists] <- sub("//","/",files[exists]) |
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87 |
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88 # WHAT IS ON THE FILESYSTEM |
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89 filesystem_filepaths=system(paste("find $PWD/",directory," -not -name '\\.*' -not -path '*conda-env*' -type f -name \"*\"", sep=""), intern=T) |
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90 filesystem_filepaths=filesystem_filepaths[grep(filepattern, filesystem_filepaths, perl=T)] |
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91 |
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92 # COMPARISON |
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93 if (!is.na(table(filesystem_filepaths %in% files)["FALSE"])) { |
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94 write("\n\nERROR: List of the files which will not be imported by xcmsSet",stderr()) |
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95 write(filesystem_filepaths[!(filesystem_filepaths %in% files)],stderr()) |
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96 stop("\n\nERROR: One or more of your files will not be import by xcmsSet. It may due to bad characters in their filenames.") |
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97 |
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98 } |
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99 } |
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100 |
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101 |
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102 |
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103 ## |
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104 ## This function check if XML contains special caracters. It also checks integrity and completness. |
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105 ## |
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106 #@author Misharl Monsoor misharl.monsoor@sb-roscoff.fr ABiMS TEAM |
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107 checkXmlStructure <- function (directory) { |
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108 cat("Checking XML structure...\n") |
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109 |
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110 cmd=paste("IFS=$'\n'; for xml in $(find",directory,"-not -name '\\.*' -not -path '*conda-env*' -type f -iname '*.*ml*'); do if [ $(xmllint --nonet --noout \"$xml\" 2> /dev/null; echo $?) -gt 0 ]; then echo $xml;fi; done;") |
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111 capture=system(cmd,intern=TRUE) |
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112 |
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113 if (length(capture)>0){ |
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114 #message=paste("The following mzXML or mzML file is incorrect, please check these files first:",capture) |
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115 write("\n\nERROR: The following mzXML or mzML file(s) are incorrect, please check these files first:", stderr()) |
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116 write(capture, stderr()) |
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117 stop("ERROR: xcmsSet cannot continue with incorrect mzXML or mzML files") |
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118 } |
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119 |
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120 } |