Mercurial > repos > lecorguille > msnbase_readmsdata
comparison msnbase_readmsdata.r @ 13:226fb89cacc4 draft
"planemo upload for repository https://github.com/workflow4metabolomics/xcms commit f1caf2a3bf23cf319a75dd12c86402555dd02617"
author | workflow4metabolomics |
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date | Wed, 12 Feb 2020 08:27:38 -0500 |
parents | 0a0164b8c24d |
children | 11ab2081bd4a |
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12:f6b2750ea32e | 13:226fb89cacc4 |
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36 cat("\tINFILE PROCESSING INFO\n") | 36 cat("\tINFILE PROCESSING INFO\n") |
37 | 37 |
38 # Handle infiles | 38 # Handle infiles |
39 if (!exists("singlefile")) singlefile <- NULL | 39 if (!exists("singlefile")) singlefile <- NULL |
40 if (!exists("zipfile")) zipfile <- NULL | 40 if (!exists("zipfile")) zipfile <- NULL |
41 rawFilePath <- getRawfilePathFromArguments(singlefile, zipfile, args) | 41 rawFilePath <- retrieveRawfileInTheWorkingDirectory(singlefile, zipfile, args) |
42 zipfile <- rawFilePath$zipfile | 42 zipfile <- rawFilePath$zipfile |
43 singlefile <- rawFilePath$singlefile | 43 singlefile <- rawFilePath$singlefile |
44 directory <- retrieveRawfileInTheWorkingDirectory(singlefile, zipfile) | 44 files <- rawFilePath$files |
45 | 45 |
46 # Check some character issues | 46 md5sumList <- list("origin" = getMd5sum(files)) |
47 md5sumList <- list("origin" = getMd5sum(directory)) | |
48 checkXmlStructure(directory) | |
49 checkFilesCompatibilityWithXcms(directory) | |
50 | |
51 | 47 |
52 cat("\n\n") | 48 cat("\n\n") |
53 | 49 |
54 | 50 |
55 # ----- MAIN PROCESSING INFO ----- | 51 # ----- MAIN PROCESSING INFO ----- |
56 cat("\tMAIN PROCESSING INFO\n") | 52 cat("\tMAIN PROCESSING INFO\n") |
57 | 53 |
58 | 54 |
59 cat("\t\tCOMPUTE\n") | 55 cat("\t\tCOMPUTE\n") |
60 | |
61 ## Get the full path to the files | |
62 files <- getMSFiles(directory) | |
63 | 56 |
64 cat("\t\t\tCreate a phenodata data.frame\n") | 57 cat("\t\t\tCreate a phenodata data.frame\n") |
65 s_groups <- sapply(files, function(x) tail(unlist(strsplit(dirname(x),"/")), n=1)) | 58 s_groups <- sapply(files, function(x) tail(unlist(strsplit(dirname(x),"/")), n=1)) |
66 s_name <- tools::file_path_sans_ext(basename(files)) | 59 s_name <- tools::file_path_sans_ext(basename(files)) |
67 pd <- data.frame(sample_name=s_name, sample_group=s_groups, stringsAsFactors=FALSE) | 60 pd <- data.frame(sample_name=s_name, sample_group=s_groups, stringsAsFactors=FALSE) |