changeset 26:afe116ad4a5b draft

planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit f79fa34772bbab836d89cf8bad52d49285409a98
author tomnl
date Thu, 14 Jun 2018 09:08:10 -0400
parents 7bff866f72b5
children 81c4fdfbcb5a
files backup_sqlite.R flag-remove-peaks.R macros.xml msp_split.py test-data/frag4feature_output.tsv test-data/peaklist_filtered.tsv test-data/xset_flag_filter_input.RData
diffstat 7 files changed, 588 insertions(+), 605 deletions(-) [+]
line wrap: on
line diff
--- a/backup_sqlite.R	Mon Jun 11 07:49:38 2018 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,280 +0,0 @@
-library(msPurity)
-library(optparse)
-library(xcms)
-library(CAMERA)
-print(sessionInfo())
-print('CREATING DATABASE')
-
-
-xset_pa_filename_fix <- function(opt, pa, xset){
-
-
-  if (!is.null(opt$mzML_files) && !is.null(opt$galaxy_names)){
-    # NOTE: Relies on the pa@fileList having the names of files given as 'names' of the variables 
-    # needs to be done due to Galaxy moving the files around and screwing up any links to files
-
-    filepaths <- trimws(strsplit(opt$mzML_files, ',')[[1]])
-    filepaths <- filepaths[filepaths != ""]
-    new_names <- basename(filepaths)
-
-    galaxy_names <- trimws(strsplit(opt$galaxy_names, ',')[[1]])
-    galaxy_names <- galaxy_names[galaxy_names != ""]
-
-    nsave <- names(pa@fileList)
-    old_filenames  <- basename(pa@fileList)
-    pa@fileList <- filepaths[match(names(pa@fileList), galaxy_names)]
-    names(pa@fileList) <- nsave
-
-    pa@puritydf$filename <- basename(pa@fileList[match(pa@puritydf$filename, old_filenames)])
-    pa@grped_df$filename <- basename(pa@fileList[match(pa@grped_df$filename, old_filenames)])
-  }
-
-
- if(!all(basename(pa@fileList)==basename(xset@filepaths))){
-    if(!all(names(pa@fileList)==basename(xset@filepaths))){
-       print('FILELISTS DO NOT MATCH')
-       message('FILELISTS DO NOT MATCH')
-       quit(status = 1)
-    }else{
-      xset@filepaths <- unname(pa@fileList)
-    }
-  }
-
-
-  return(list(pa, xset))
-}
-
-
-
-
-option_list <- list(
-  make_option(c("-o", "--out_dir"), type="character"),
-  make_option("--pa", type="character"),
-  make_option("--xset_xa", type="character"),
-  make_option("--xcms_camera_option", type="character"),
-  make_option("--eic", action="store_true"),
-  make_option("--cores", default=4),
-  make_option("--mzML_files", type="character"),
-  make_option("--galaxy_names", type="character"),
-  make_option("--grp_peaklist", type="character"),
-  make_option("--db_name", type="character", default='lcms_data.sqlite'),
-  make_option("--raw_rt_columns", action="store_true"),
-  make_option("--metfrag_result", type="character"),
-  make_option("--sirius_csifingerid_result", type="character"),
-  make_option("--probmetab_result", type="character")
-)
-
-
-# store options
-opt<- parse_args(OptionParser(option_list=option_list))
-
-loadRData <- function(rdata_path, name){
-  #loads an RData file, and returns the named xset object if it is there
-  load(rdata_path)
-  return(get(ls()[ls() == name]))
-}
-
-print(paste('pa', opt$pa))
-print(opt$xset)
-print(opt$xcms_camera_option)
-# Requires
-pa <- loadRData(opt$pa, 'pa')
-
-
-print(pa@fileList)
-
-
-if (opt$xcms_camera_option=='xcms'){
-  xset <- loadRData(opt$xset, 'xset')
-  fix <- xset_pa_filename_fix(opt, pa, xset)  
-  pa <- fix[[1]]
-  xset <- fix[[2]]
-  xa <- NULL
-}else{
-  
-  xa <- loadRData(opt$xset, 'xa')
-  fix <- xset_pa_filename_fix(opt, pa, xa@xcmsSet)  
-  pa <- fix[[1]]
-  xa@xcmsSet <- fix[[2]]
-  xset <- NULL
-}
-
-
-
-
-
-if(is.null(opt$grp_peaklist)){
-  grp_peaklist = NA
-}else{
-  grp_peaklist = opt$grp_peaklist
-}
-
-
-
-
-
-db_pth <- msPurity::create_database(pa, xset=xset, xsa=xa, out_dir=opt$out_dir,
-                          grp_peaklist=grp_peaklist, db_name=opt$db_name)
-
-print(db_pth)
-
-if (!is.null(opt$eic)){
-  if (is.null(opt$raw_rt_columns)){
-    rtrawColumns <- FALSE
-  }else{
-    rtrawColumns <- TRUE
-  }
-  if (is.null(xset)){
-      xset <- xa@xcmsSet
-  }
-  # previous check should have matched filelists together
-  xset@filepaths <- unname(pa@fileList)
-
-  # Saves the EICS into the previously created database
-  px <- msPurity::purityX(xset, saveEIC = TRUE,
-                           cores=1, sqlitePth=db_pth,
-                           rtrawColumns = rtrawColumns)
-}
-
-con <- DBI::dbConnect(RSQLite::SQLite(), db_pth)
-
-add_extra_table_elucidation <- function(name, pth, db_con, filter_Score=NA, filter_Rank=NA){
-    if (is.null(pth)){
-        return(0)
-    }
-    chunk=50
-    c = 1
-    header_s = FALSE
-    con = file(pth, "r")
-     while ( TRUE ) {
-      line = readLines(con, n = 1)
-      print(line)
-      if ( length(line) == 0 ) {
-       break
-      }
-      line_v <- unlist(strsplit(line, split="\t"))
-      if (!header_s){ 
-       header = line_v
-       header_s = TRUE
-       df <- data.frame(ncol=length(header), nrow=0)
-       print(header)
-       colnames(df) <- header
-       df_blank <- df
-       print('CHECK')
-       write_to_table(df, db_con, name, FALSE, NA, NA)
-      }
-      print(line_v)
-      
-       if (!is.na(filter_Score)){
-           if (line_v[header=='Score']<filter_Score){
-		next
-       	   }      
-       }
-        if (!is.na(filter_Rank)){
-      
-           if (line_v[header=='Rank']>filter_Rank){
-		next
-       	   } 
-        }
-    
-      df <- rbind(df, line_v)
-
-      
-
-      if (c>chunk){
-        write_to_table(df, db_con, name, TRUE, filter_Score, filter_Rank)
-        c=0
-        df <- df_blanks
-        
-      }
-      c = c+1
-
-      print(line)
-    }
-    
-
-    
-    close(con)
-
-
-}
-
-write_to_table <- function(df, db_con, name, append){
-
-       df <- df[!df$UID=='UID',]
-        print(filter_Score)
-        print(filter_Rank)
-        print('filter rank and score')
-
-
-        # get peakid, an scan id
-        df_ids <- stringr::str_split_fixed(df$UID, '-', 3)
-        colnames(df_ids) <- c('grp_id', 'file_id', 'pid')
-        df <- cbind(df_ids, df)
-        DBI::dbWriteTable(db_con, name=name, value=df, row.names=FALSE, append=append)
-}
-
-add_probmetab <- function(pth, con){
-  if (!is.null(pth)){
-
-      df <- read.table(pth,  header = TRUE, sep='\t', stringsAsFactors = FALSE,  comment.char = "")
-      df$grp_id <- 1:nrow(df)
-      start <- T 
-      for (i in 1:nrow(df)){
-
-         x <- df[i,]
-
-
-         if(is.na(x$proba) | x$proba =='NA'){
-
-	   next
-         }
-  
-         mpc <- stringr::str_split(x$mpc, ';')
-         proba <- stringr::str_split(x$proba, ';') 
-
-         for (j in 1:length(mpc[[1]])){
-    
-            row <-  c(x$grp_id, x$propmz, mpc[[1]][j], proba[[1]][j])
-           
-            if (start){
-               df_out <- data.frame(t(row), stringsAsFactors=F)
-               start <- F
-            }else{
-               df_out <- data.frame(rbind(df_out, row), stringsAsFactors=F)
-            }
-            print(df_out)
-
-         } 
-          
-     }
-
-     colnames(df_out) <- c('grp_id', 'propmz', 'mpc', 'proba')
-     DBI::dbWriteTable(con, name='probmetab_results', value=df_out, row.names=FALSE)
-
-  }
-
-
-}
-
-add_extra_table_elucidation('metfrag_results', opt$metfrag_result, con, filter_Score=0.6, filter_Rank=NA)
-add_extra_table_elucidation('sirius_csifingerid_results', opt$sirius_csifingerid_result, con, filter_Score=NA, filter_Rank=5)
-add_probmetab(opt$probmetab_result, con)
-
-
-
-
-cmd <- paste('SELECT cpg.grpid, cpg.mz, cpg.mzmin, cpg.mzmax, cpg.rt, cpg.rtmin, cpg.rtmax, c_peaks.cid, ',
-             'c_peaks.mzmin AS c_peak_mzmin, c_peaks.mzmax AS c_peak_mzmax, ',
-             'c_peaks.rtmin AS c_peak_rtmin, c_peaks.rtmax AS c_peak_rtmax, s_peak_meta.*, fileinfo.filename, fileinfo.nm_save ',
-             'FROM c_peak_groups AS cpg ',
-             'LEFT JOIN c_peak_X_c_peak_group AS cXg ON cXg.grpid=cpg.grpid ',
-             'LEFT JOIN c_peaks on c_peaks.cid=cXg.cid ',
-             'LEFT JOIN c_peak_X_s_peak_meta AS cXs ON cXs.cid=c_peaks.cid ',
-             'LEFT JOIN s_peak_meta ON cXs.pid=s_peak_meta.pid ',
-             'LEFT JOIN fileinfo ON s_peak_meta.fileid=fileinfo.fileid')
-
-print(cmd)
-cpeakgroup_msms <- DBI::dbGetQuery(con, cmd)
-
-write.table(cpeakgroup_msms, file.path(opt$out_dir, 'cpeakgroup_msms.tsv'), row.names=FALSE, sep='\t')
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/flag-remove-peaks.R	Thu Jun 14 09:08:10 2018 -0400
@@ -0,0 +1,191 @@
+library(msPurity)
+library(optparse)
+print(sessionInfo())
+option_list <- list(
+  make_option(c("-o", "--out_dir"), type="character", default=getwd(),
+              help="Output folder for resulting files [default = %default]"
+  ),
+  make_option(c("-x", "--xset_path"), type="character", default=file.path(getwd(),"xset.rds"),
+              help="The path to the xcmsSet object [default = %default]"
+  ),
+  make_option("--polarity", default=NA,
+              help="polarity (just used for naming purpose for files being saved) [positive, negative, NA] [default %default]"
+  ),
+  make_option("--rsd_i_blank", default=100,
+              help="RSD threshold for the blank [default = %default]"
+  ),
+  make_option("--minfrac_blank", default=0.5,
+              help="minimum fraction of files for features needed for the blank [default = %default]"
+  ),
+  make_option("--rsd_rt_blank", default=100,
+              help="RSD threshold for the RT of the blank [default = %default]"
+  ),
+
+  make_option("--ithres_blank", default=0,
+              help="Intensity threshold for the blank [default = %default]"
+  ),
+  make_option("--s2b", default=10,
+              help="fold change (sample/blank) needed for sample peak to be allowed. e.g.
+                    if s2b set to 10 and the recorded sample 'intensity' value was 100 and blank was 10.
+                    1000/10 = 100, so sample has fold change higher than the threshold and the peak
+                    is not considered a blank [default = %default]"
+  ),
+  make_option("--blank_class", default='blank', type="character",
+              help="A string representing the class that will be used for the blank.[default = %default]"
+  ),
+  make_option("--egauss_thr", default=NA,
+              help="Threshold for filtering out non gaussian shaped peaks. Note this only works
+                            if the 'verbose columns' and 'fit gauss' was used with xcms
+                            [default = %default]"
+  ),
+  make_option("--rsd_i_sample", default=100,
+              help="RSD threshold for the samples [default = %default]"
+  ),
+  make_option("--minfrac_sample", default=0.8,
+              help="minimum fraction of files for features needed for the samples [default = %default]"
+  ),
+  make_option("--rsd_rt_sample", default=100,
+              help="RSD threshold for the RT of the samples [default = %default]"
+  ),
+  make_option("--ithres_sample", default=5000,
+              help="Intensity threshold for the sample [default = %default]"
+  ),
+  make_option("--grp_rm_ids", default=NA,
+              help="vector of grouped_xcms peaks to remove (corresponds to the row from xcms::group output)
+              [default = %default]"
+  ),
+  make_option("--remove_spectra",  action="store_true",
+              help=" TRUE if flagged spectra is to be removed [default = %default]"
+  ),
+  make_option("--minfrac_xcms", default=0.5,
+              help="minfrac for xcms  grouping [default = %default]"
+  ),
+  make_option("--mzwid", default=0.001,
+              help="mzwid for xcms  grouping [default = %default]"
+  ),
+  make_option("--bw", default=5,
+              help="bw for xcms  grouping [default = %default]"
+  ),
+
+  make_option("--temp_save",  action="store_true",
+              help="Assign True if files for each step saved (for testing purposes) [default = %default]"
+  ),
+
+  make_option("--samplelist",  type="character", help="Sample list to determine the blank class"),
+
+  make_option("--xset_name",  default="xset",
+              help="Name of the xcmsSet object within the RData file [default = %default]"
+  )
+
+
+
+)
+
+  #make_option("--multilist", action="store_true"
+  #            help="NOT CURRENTLY IMPLEMENTED: If paired blank removal is to be performed a - multilist -  sample list file has to be provided"
+  #),
+
+# store options
+opt<- parse_args(OptionParser(option_list=option_list))
+
+opt <- replace(opt, opt == "NA", NA)
+
+
+
+
+if (is.null(opt$temp_save)){
+    temp_save<-FALSE
+}else{
+    temp_save<-TRUE
+}
+
+if (is.null(opt$remove_spectra)){
+    remove_spectra<-FALSE
+}else{
+    remove_spectra<-TRUE
+}
+
+
+print(opt)
+
+loadRData <- function(rdata_path, xset_name){
+#loads an RData file, and returns the named xset object if it is there
+    load(rdata_path)
+    return(get(ls()[ls() == xset_name]))
+}
+
+xset<-loadRData(opt$xset_path, opt$xset_name)
+print(xset)
+if (is.null(opt$samplelist)){
+    blank_class <- opt$blank_class
+}else{
+    samplelist <- read.table(opt$samplelist, sep='\t', header=TRUE)
+    samplelist_blank <- unique(samplelist$sample_class[samplelist$blank=='yes'])
+
+    chosen_blank <- samplelist_blank[samplelist_blank %in% xset@phenoData$class]
+    if (length(chosen_blank)>1){
+        print('ERROR: only 1 blank is currently allowed to be used with this tool')
+        exit()
+    }
+    blank_class <- as.character(chosen_blank)
+    print(blank_class)
+}
+
+
+if (is.null(opt$multilist)){
+    ffrm_out <- flag_remove(xset,
+                        pol=opt$polarity,
+                        rsd_i_blank=opt$rsd_i_blank,
+                        minfrac_blank=opt$minfrac_blank,
+                        rsd_rt_blank=opt$rsd_rt_blank,
+                        ithres_blank=opt$ithres_blank,
+                        s2b=opt$s2b,
+                        ref.class=blank_class,
+                        egauss_thr=opt$egauss_thr,
+                        rsd_i_sample=opt$rsd_i_sample,
+                        minfrac_sample=opt$minfrac_sample,
+                        rsd_rt_sample=opt$rsd_rt_sample,
+                        ithres_sample=opt$ithres_sample,
+                        minfrac_xcms=opt$minfrac_xcms,
+                        mzwid=opt$mzwid,
+                        bw=opt$bw,
+                        out_dir=opt$out_dir,
+                        temp_save=temp_save,
+                        remove_spectra=remove_spectra,
+                        grp_rm_ids=unlist(strsplit(as.character(opt$grp_rm_ids), split=", "))[[1]])
+    print('flag remove finished')
+    xset <- ffrm_out[[1]]
+    grp_peaklist <- ffrm_out[[2]]
+    removed_peaks <- ffrm_out[[3]]
+
+    save.image(file=file.path(opt$out_dir, 'xset_filtered.RData'))
+
+    # grpid needed for mspurity ID needed for deconrank... (will clean up at some up)
+    peak_pth <- file.path(opt$out_dir, 'peaklist_filtered.tsv')
+    print(peak_pth)
+    write.table(data.frame('grpid'=rownames(grp_peaklist), 'ID'=rownames(grp_peaklist), grp_peaklist),
+                peak_pth, row.names=FALSE, sep='\t')
+
+    removed_peaks <- data.frame(removed_peaks)
+    write.table(data.frame('ID'=rownames(removed_peaks),removed_peaks),
+        file.path(opt$out_dir, 'removed_peaks.tsv'), row.names=FALSE, sep='\t')
+
+}else{
+
+   
+   # TODO
+   #xsets <- split(xset, multilist_df$multlist)
+   #
+   #mult_grps <- unique(multilist_df$multlist)
+   #
+   #for (mgrp in mult_grps){
+   #   xset_i <- xsets[mgrp]
+   #   xcms::group(xset_i, 
+   #
+   # }
+
+
+
+}
+
+
--- a/macros.xml	Mon Jun 11 07:49:38 2018 -0400
+++ b/macros.xml	Thu Jun 14 09:08:10 2018 -0400
@@ -2,8 +2,7 @@
 <macros>
     <xml name="requirements">
         <requirements>
-           <requirement type="package" version="1.7.2" >bioconductor-mspurity</requirement>
-           <requirement type="package" version="1.4.4" >r-optparse</requirement>
+           <requirement type="package" version="1.7.4" >bioconductor-mspurity</requirement>
             <yield />
         </requirements>
 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/msp_split.py	Thu Jun 14 09:08:10 2018 -0400
@@ -0,0 +1,66 @@
+from __future__ import print_function
+import argparse
+import textwrap
+import os
+import re
+import csv
+import math
+
+def msp_split(i, o, n):
+    spec_total = lcount('NAME', i)
+    spec_lim = math.ceil(spec_total/float(n))
+    spec_c = 0
+    filelist = []
+    header = ''
+    print('spec_lim', spec_lim)
+    with open(i, 'r') as msp_in:
+        for i in range(1, n+1):
+            with open(os.path.join(o, 'file{}.msp'.format(str(i).zfill(len(str(n))))), 'w+') as msp_out:
+                while spec_c <= spec_lim:
+                    if header:
+                        msp_out.write(header)
+                        header = ''
+                    line = msp_in.readline()
+
+                    if not line:
+                        break  # end of file
+
+                    if re.match('^NAME:.*$', line, re.IGNORECASE):
+                        header = line
+                        spec_c += 1
+                    else:
+                        msp_out.write(line)
+                spec_c = 1 
+
+    return filelist
+
+def lcount(keyword, fname):
+    with open(fname, 'r') as fin:
+        return sum([1 for line in fin if keyword in line])
+
+def main():
+
+    p = argparse.ArgumentParser(prog='PROG',
+                                formatter_class=argparse.RawDescriptionHelpFormatter,
+                                description='''split msp files''',
+                                )
+
+    p.add_argument('-i', dest='i', help='msp file', required=True)
+    p.add_argument('-o', dest='o', help='out dir', required=True)
+    p.add_argument('-n', dest='n',)
+
+
+    args = p.parse_args() 
+
+    if not os.path.exists(args.o):
+        os.makedirs(args.o)
+    print('in file', args.i)
+    print('out dir', args.o)
+    print('nm files', args.n)
+
+    msp_split(args.i, args.o, int(args.n))
+
+
+if __name__ == '__main__':
+    main()
+
--- a/test-data/frag4feature_output.tsv	Mon Jun 11 07:49:38 2018 -0400
+++ b/test-data/frag4feature_output.tsv	Thu Jun 14 09:08:10 2018 -0400
@@ -1,324 +1,324 @@
 "grpid"	"mz"	"mzmin"	"mzmax"	"rt"	"rtmin"	"rtmax"	"into"	"intf"	"maxo"	"maxf"	"i"	"sn"	"sample"	"cid"	"filename"	"precurMtchID"	"precurMtchScan"	"precurMtchRT"	"precurMtchMZ"	"precurMtchPPM"	"inPurity"	"pid"
-"12"	112.050766766484	112.050651550293	112.087196350098	67.47903	55.2769038	80.361672	36223791.266206	133522503.549415	7158012.5	8555976.39592391	1	21.054952458659	1	9	"dataset_28.dat"	466	462	64.427298	112.050704956055	0.55162878935702	1	384
-"12"	112.05085569128	112.050621032715	112.120460510254	67.634034	55.4140188	80.555406	36139265.8017591	133395720.51942	7426335.5	8522973.08164079	1	20.3803986860233	2	400	"dataset_27.dat"	472	468	65.376156	112.050743103027	1.00479600749392	1	1218
-"14"	113.035371704924	113.034713745117	113.059936523438	83.64567	72.171048	96.141564	92812020.095242	366177037.564437	20943314	23904502.6814248	1	27.9839052693883	2	402	"dataset_27.dat"	596	594	81.344292	113.034736633301	5.61834418239318	1	1321
-"14"	113.03541992282	113.034698486328	113.059997558594	83.441172	72.006432	95.851296	88462324.9597518	348004137.88132	18599380	22772249.3980656	1	27.431622141047	1	11	"dataset_28.dat"	604	600	81.93093	113.034736633301	6.04491512630164	1	499
-"14"	113.035371704924	113.034713745117	113.059936523438	83.64567	72.171048	96.141564	92812020.095242	366177037.564437	20943314	23904502.6814248	1	27.9839052693883	2	402	"dataset_27.dat"	667	666	90.601068	113.034713745117	5.8208310964319	0.472133563046185	1380
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/peaklist_filtered.tsv	Thu Jun 14 09:08:10 2018 -0400
@@ -0,0 +1,7 @@
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+"1"	"1"	205	205	205	2794.024	2793.436	2803.044	3	0	3	NA	NA	NA	1507943.06947222	1533767.074875	1354004.93486208	NA	1507943.06947222	NA	6.63321894286696	0	1	NA	0.19255594131829	0.19255594131829	1	0	1	1	205	205	2767.512	2816.3
+"2"	"2"	231	231	231	2519.839	2504.508	2535.473	6	1	3	NA	NA	30766.3350000011	45103.2999999989	104989.362833335	49776.3899999999	30766.3350000011	49776.3899999999	NA	49.9951594827002	0.333333333333333	1	NA	0.360049078987311	0.432545161192324	2	0	1	1	231	231	2507.963	2514.738
+"3"	"3"	402.200012207031	402.200012207031	402.200012207031	3598.551	3592.212	3610.036	4	1	3	NA	NA	14554.4999999997	37458.7453333329	91785.7281052629	142007.379692308	14554.4999999997	91785.7281052629	NA	57.8293736085665	0.333333333333333	1	NA	0.251337522585405	0.206331444617903	3	0	1	1	402.200012207031	402.200012207031	3563.503	3597.137
+"4"	"4"	449.100006103516	449.100006103516	449.100006103516	2667.26	2664.638	2676.652	3	0	3	NA	NA	NA	6663.76999999991	11221.0499999998	6830.35200000006	NA	6830.35200000006	NA	31.3702198972974	0	1	NA	0.236631537850627	0.236631537850627	4	0	1	1	449.100006103516	449.100006103516	2659.233	2670.393
+"5"	"5"	564.200012207031	564.200012207031	564.200012207031	3498.002	3491.993	3507.349	4	0	3	NA	NA	NA	149980.21	87237.7950000002	160589.344999999	NA	149980.21	NA	29.896461605479	0	1	NA	0.135256683436928	0.135256683436928	5	0	1	1	564.200012207031	564.200012207031	3473.214	3501.034
+"6"	"6"	586.299987792969	586.299987792969	586.299987792969	3308.894	3308.249	3310.396	3	0	3	NA	NA	NA	10504.2799999998	7491.65500000026	12363.4999999997	NA	10504.2799999998	NA	24.294650028749	0	1	NA	0.0332903660058522	0.0332903660058522	6	0	1	1	586.299987792969	586.299987792969	3304.199	3312.024
Binary file test-data/xset_flag_filter_input.RData has changed