diff macros.xml @ 2:1b875f0b8024 draft

planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit f127be2141cf22e269c85282d226eb16fe14a9c1

--- a/macros.xml	Thu Oct 25 07:29:29 2018 -0400
+++ b/macros.xml	Fri Feb 15 10:22:14 2019 -0500
@@ -69,25 +69,92 @@
         ## Range y coordinates
         minimumy = min(coord(msidata)[,2])
         maximumy = max(coord(msidata)[,2])
+
+
+        properties = c("Number of m/z features",
+                       "Range of m/z values",
+                       "Number of pixels", 
+                       "Range of x coordinates", 
+                       "Range of y coordinates")
+
+        values = c(paste0(maxfeatures), 
+                   paste0(minmz, " - ", maxmz), 
+                   paste0(pixelcount), 
+                   paste0(minimumx, " - ", maximumx),
+                   paste0(minimumy, " - ", maximumy))
+
+        property_df = data.frame(properties, values)
+    ]]></token>
+
+    <token name="@READING_MSIDATA_INRAM@"><![CDATA[
+        ## importing MSI data files
+
+        ## function to read RData files independent of filename
+        loadRData <- function(fileName){
+        load(fileName)
+        get(ls()[ls() != "fileName"])
+        }
+
+        #if $infile.ext == 'imzml'
+            #if str($processed_cond.processed_file) == "processed":
+                msidata <- readImzML('infile', mass.accuracy=$processed_cond.accuracy, units.accuracy = "$processed_cond.units")
+                centroided(msidata) = $centroids
+            #else
+                msidata <- readImzML('infile')
+                centroided(msidata) = $centroids
+            #end if
+        #elif $infile.ext == 'analyze75'
+            msidata = readAnalyze('infile')
+            centroided(msidata) = $centroids
+        #else
+            msidata = loadRData('infile.RData')
+        #end if
+
+    ]]></token>
+
+    <token name="@DATA_PROPERTIES_INRAM@"><![CDATA[
+########################### QC numbers ########################
+## including intensity calculations which need data in RAM
+        ## Number of features (mz)
+        maxfeatures = length(features(msidata))
+        ## Range mz
+        minmz = round(min(mz(msidata)), digits=2)
+        maxmz = round(max(mz(msidata)), digits=2)
+        ## Number of spectra (pixels)
+        pixelcount = length(pixels(msidata))
+        ## Range x coordinates
+        minimumx = min(coord(msidata)[,1])
+        maximumx = max(coord(msidata)[,1])
+        ## Range y coordinates
+        minimumy = min(coord(msidata)[,2])
+        maximumy = max(coord(msidata)[,2])
         ## Range of intensities
         minint = round(min(spectra(msidata)[], na.rm=TRUE), digits=2)
         maxint = round(max(spectra(msidata)[], na.rm=TRUE), digits=2)
         ## Number of intensities > 0, for if conditions
         npeaks= sum(spectra(msidata)[]>0, na.rm=TRUE)
+        ## Number of NA in spectra matrix
+        NAcount = sum(is.na(spectra(msidata)[]))
+        ## Number of NA in spectra matrix
+        infcount = sum(is.infinite(spectra(msidata)[]))
 
         properties = c("Number of m/z features",
                        "Range of m/z values",
                        "Number of pixels", 
                        "Range of x coordinates", 
                        "Range of y coordinates",
-                       "Range of intensities")
+                       "Range of intensities", 
+                       "Number of NA intensities",
+                       "Number of Inf intensities")
 
         values = c(paste0(maxfeatures), 
                    paste0(minmz, " - ", maxmz), 
                    paste0(pixelcount), 
                    paste0(minimumx, " - ", maximumx),  
                    paste0(minimumy, " - ", maximumy), 
-                   paste0(minint, " - ", maxint))
+                   paste0(minint, " - ", maxint), 
+                   paste0(NAcount), 
+                   paste0(infcount))
 
         property_df = data.frame(properties, values)
     ]]></token>
@@ -144,9 +211,9 @@
     <token name="@SPECTRA_TABULAR_INPUT_DESCRIPTION@"><![CDATA[
         - Optional file with pixel coordinates and annotation: 
 
-            - Tabular file: One column with x values, one column wiht y values and one column with annotations
+            - Tabular file: One column with x values, one column with y values and one column with annotations
             - The file is allowed to have any column names as header (in this case set "Tabular file contains a header line" to yes)
-            - Pixel with coordinates outside the coordinates of the input file are ignored 
+            - Pixel with coordinates outside the coordinates of the input file are ignored
 
                 ::
 
@@ -161,9 +228,9 @@
 
     <xml name="reading_msidata">
         <param name="infile" type="data" format="imzml,rdata,analyze75"
-               label="Input file as imzML, Analyze7.5 or Cardinal MSImageSet saved as RData"
-                help="Upload composite datatype imzML (ibd+imzML) or analyze75 (hdr+img+t2m) or regular upload .RData (Cardinal MSImageSet)"/>
-        <param name="centroids" type="boolean" label="Is the input data centroided (picked)" help="Choose Yes if peak detection has already been done." truevalue="TRUE" falsevalue="FALSE"/>
+               label="MSI data"
+                help="Input file as imzML (composite upload), or Cardinal MSImageSet saved as RData (regular upload)"/>
+        <param name="centroids" type="boolean" label="Centroided input" help="Choose Yes if peak detection has already been done." truevalue="TRUE" falsevalue="FALSE"/>
         <conditional name="processed_cond">
             <param name="processed_file" type="select" label="Processed imzML file" help="Choose no if your input is an Analyze7.5 or continuous imzML file">
                 <option value="no_processed" selected="True">no</option>