Mercurial > repos > galaxyp > cardinal_data_exporter
changeset 17:56da27be956a draft default tip
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit 91e77c139cb3b7c6d67727dc39140dd79355fa0c
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--- a/data_exporter.xml Wed Apr 19 22:52:19 2023 +0000 +++ b/data_exporter.xml Thu Jul 04 13:34:08 2024 +0000 @@ -1,4 +1,4 @@ -<tool id="cardinal_data_exporter" name="MSI data exporter" version="@VERSION@.0"> +<tool id="cardinal_data_exporter" name="MSI data exporter" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="22.05"> <description> exports imzML and Analyze7.5 to tabular files </description> @@ -102,7 +102,7 @@ count = 1 for (subsample in levels(msidata\$annotation)){ subsample_pixels = msidata[,msidata\$annotation == subsample] - subsample_calc = rowMeans(spectra(subsample_pixels), na.rm=TRUE) + subsample_calc = rowMeans(as.matrix(spectra(subsample_pixels)), na.rm=TRUE) sample_matrix = cbind(sample_matrix, subsample_calc) count = count+1} sample_matrix_mean = cbind(mz_names,sample_matrix) @@ -117,7 +117,7 @@ count = 1 for (subsample in levels(msidata\$annotation)){ subsample_pixels = msidata[,msidata\$annotation == subsample] - subsample_calc = apply(spectra(subsample_pixels),1,median, na.rm=TRUE) + subsample_calc = apply(as.matrix(spectra(subsample_pixels)),1,median, na.rm=TRUE) sample_matrix = cbind(sample_matrix, subsample_calc) count = count+1} sample_matrix_median = cbind(mz_names,sample_matrix) @@ -190,13 +190,13 @@ for (mass in 1:length(inputcalibrantmasses)){ filtered_data = msidata[mz(msidata) >= inputcalibrantmasses[mass]-plusminusvalues[mass] & mz(msidata) <= inputcalibrantmasses[mass]+plusminusvalues[mass],] - if (nrow(filtered_data) > 1 & sum(spectra(filtered_data),na.rm=TRUE) > 0){ + if (nrow(filtered_data) > 1 & sum(as.matrix(spectra(filtered_data)), na.rm=TRUE) > 0){ ## intensity of all m/z > 0 - intensity_sum = colSums(spectra(filtered_data), na.rm=TRUE) > 0 + intensity_sum = colSums(as.matrix(spectra(filtered_data)), na.rm=TRUE) > 0 - }else if(nrow(filtered_data) == 1 & sum(spectra(filtered_data), na.rm=TRUE) > 0){ + }else if(nrow(filtered_data) == 1 & sum(as.matrix(spectra(filtered_data)), na.rm=TRUE) > 0){ ## intensity of only m/z > 0 - intensity_sum = spectra(filtered_data) > 0 + intensity_sum = as.matrix(spectra(filtered_data)) > 0 }else{ intensity_sum = rep(FALSE, ncol(filtered_data))} ## for each pixel add sum of intensities > 0 in the given m/z range @@ -343,7 +343,11 @@ <param name="feature_header" value="False"/> <param name="plusminus_ppm" value="200"/> </conditional> - <output name="feature_output" file="features_out4.tabular"/> + <output name="feature_output"> + <assert_contents> + <has_text text="100.120072029209"/> + </assert_contents> + </output> <output name="pixel_output" file="pixel_out4.tabular"/> </test> </tests>
--- a/macros.xml Wed Apr 19 22:52:19 2023 +0000 +++ b/macros.xml Thu Jul 04 13:34:08 2024 +0000 @@ -1,10 +1,20 @@ <macros> - <token name="@VERSION@">2.10.0</token> + <token name="@TOOL_VERSION@">3.4.3</token> + <token name="@VERSION_SUFFIX@">0</token> <xml name="requirements"> <requirements> - <requirement type="package" version="@VERSION@">bioconductor-cardinal</requirement> - <!--requirement type="package" version="3.6.1">r-base</requirement--> + <requirement type="package" version="@TOOL_VERSION@">bioconductor-cardinal</requirement> + <requirement type="package" version="2.3">r-gridextra</requirement> + <requirement type="package" version="3.5.1">r-ggplot2</requirement> + <requirement type="package" version="0.14.1">r-maldiquantforeign</requirement> + <requirement type="package" version="1.22.2">r-maldiquant</requirement> + <requirement type="package" version="3.50.0">bioconductor-sva</requirement> + <requirement type="package" version="1.1.0.1">r-randomcolor</requirement> + <requirement type="package" version="1.1_3">r-rcolorbrewer</requirement> + <requirement type="package" version="2.23_24">r-kernsmooth</requirement> + <requirement type="package" version="1.3.0">r-scales</requirement> + <requirement type="package" version="1.0.12">r-pheatmap</requirement> <yield/> </requirements> </xml> @@ -17,12 +27,12 @@ <token name="@INPUT_LINKING@"><![CDATA[ #if $infile.ext == 'imzml' - ln -s '${infile.extra_files_path}/imzml' infile.imzML && - ln -s '${infile.extra_files_path}/ibd' infile.ibd && + cp '${infile.extra_files_path}/imzml' infile.imzML && + cp '${infile.extra_files_path}/ibd' infile.ibd && #elif $infile.ext == 'analyze75' - ln -s '${infile.extra_files_path}/hdr' infile.hdr && - ln -s '${infile.extra_files_path}/img' infile.img && - ln -s '${infile.extra_files_path}/t2m' infile.t2m && + cp '${infile.extra_files_path}/hdr' infile.hdr && + cp '${infile.extra_files_path}/img' infile.img && + cp '${infile.extra_files_path}/t2m' infile.t2m && #else ln -s $infile infile.RData && #end if @@ -38,13 +48,13 @@ get(ls()[ls() != "fileName"]) } + #if $infile.ext == 'imzml' #if str($processed_cond.processed_file) == "processed": msidata <- readImzML('infile', resolution=$processed_cond.accuracy, attach.only=TRUE, units = "$processed_cond.units") - msidata = collect(msidata, as.matrix=TRUE) ##coercion to continuous centroided(msidata) = $centroids #else - msidata <- readImzML('infile', attach.only=TRUE) + msidata <- readImzML('infile') centroided(msidata) = $centroids #end if #elif $infile.ext == 'analyze75' @@ -95,7 +105,7 @@ msidata <- readImzML('infile', resolution=$processed_cond.accuracy, units = "$processed_cond.units", attach.only=TRUE) centroided(msidata) = $centroids #else - msidata <- readImzML('infile', attach.only=TRUE) + msidata <- readImzML('infile') centroided(msidata) = $centroids #end if #elif $infile.ext == 'analyze75' @@ -117,13 +127,13 @@ <token name="@DATA_PROPERTIES_INRAM@"><![CDATA[ ########################### QC numbers ######################## ## including intensity calculations which need data in RAM - int_matrix = as.matrix(spectra(msidata)) ## only load once into RAM, then re-use ## Number of NA in spectra matrix NAcount = sum(is.na(int_matrix)) ## replace NA with zero to calculate data properties based on intensity matrix, no change in msidata int_matrix[is.na(int_matrix)] <- 0 - + + ## Number of features (mz) maxfeatures = length(features(msidata)) ## Range mz
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ComBat_results_Example_processed_file.html Thu Jul 04 13:34:08 2024 +0000 @@ -0,0 +1,4 @@ +imzML file: +total 428 +-rw-r--r-- 1 maren maren 415936 Jun 20 14:23 ibd +-rw-r--r-- 1 maren maren 18243 Jun 20 14:23 imzml
--- a/test-data/ComBat_results_Example_processed_file.imzml Wed Apr 19 22:52:19 2023 +0000 +++ b/test-data/ComBat_results_Example_processed_file.imzml Thu Jul 04 13:34:08 2024 +0000 @@ -9,8 +9,8 @@ <fileContent> <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" /> <cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" /> - <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="82e7db90-df72-41f8-9ca7-7a19e966d5c1" /> - <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="259aa4b90129abb2f1f3107cf123f28d7c744f0c" /> + <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="bff0e5f4-5dea-4fc8-90c4-dd30b8464a7a" /> + <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="964c9332a0878edc5a2fc6420627334a9a43d442" /> <cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" /> </fileContent> </fileDescription> @@ -42,16 +42,12 @@ </sample> </sampleList> <softwareList count="1"> - 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/best_r_test5.txt Thu Jul 04 13:34:08 2024 +0000 @@ -0,0 +1,1 @@ +2
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/best_s_test5.txt Thu Jul 04 13:34:08 2024 +0000 @@ -0,0 +1,1 @@ +2
--- a/test-data/classes_proc.tabular Wed Apr 19 22:52:19 2023 +0000 +++ b/test-data/classes_proc.tabular Thu Jul 04 13:34:08 2024 +0000 @@ -1,10 +1,10 @@ -pixel names x y r = 1, k = 2, s = 0 r = 1, k = 2, s = 3 r = 1, k = 3, s = 0 r = 1, k = 3, s = 3 -xy_1_1 1 1 1 1 1 1 -xy_2_1 2 1 1 1 1 1 -xy_3_1 3 1 1 1 1 1 -xy_1_2 1 2 1 1 1 1 -xy_2_2 2 2 1 1 1 1 -xy_3_2 3 2 1 1 1 1 -xy_1_3 1 3 1 1 1 1 -xy_2_3 2 3 1 1 1 1 +pixel names x y r=1, s=0, k=2 r=1, s=3, k=2 r=1, s=0, k=3 r=1, s=3, k=3 +xy_1_1 1 1 2 2 2 3 +xy_2_1 2 1 2 2 3 3 +xy_3_1 3 1 2 2 3 3 +xy_1_2 1 2 2 2 2 3 +xy_2_2 2 2 2 2 3 2 +xy_3_2 3 2 2 2 3 2 +xy_1_3 1 3 2 2 2 3 +xy_2_3 2 3 2 2 3 2 xy_3_3 3 3 1 1 1 1
--- a/test-data/classes_ssc.tabular Wed Apr 19 22:52:19 2023 +0000 +++ b/test-data/classes_ssc.tabular Thu Jul 04 13:34:08 2024 +0000 @@ -1,10 +1,10 @@ -pixel names x y r = 1, k = 3, s = 2 r = 2, k = 3, s = 2 -xy_1_1 1 1 2 1 -xy_2_1 2 1 2 1 -xy_3_1 3 1 1 1 -xy_1_2 1 2 2 1 -xy_2_2 2 2 2 1 -xy_3_2 3 2 1 1 -xy_1_3 1 3 1 1 -xy_2_3 2 3 1 1 -xy_3_3 3 3 1 1 +pixel names x y r=1, s=2, k=3 r=2, s=2, k=3 +xy_1_1 1 1 2 2 +xy_2_1 2 1 2 2 +xy_3_1 3 1 1 2 +xy_1_2 1 2 2 2 +xy_2_2 2 2 1 2 +xy_3_2 3 2 1 2 +xy_1_3 1 3 3 2 +xy_2_3 2 3 3 2 +xy_3_3 3 3 1 2
--- a/test-data/cluster_skm.tabular Wed Apr 19 22:52:19 2023 +0000 +++ b/test-data/cluster_skm.tabular Thu Jul 04 13:34:08 2024 +0000 @@ -1,10 +1,10 @@ -pixel names x y r = 1, k = 2 r = 1, k = 3 r = 2, k = 2 r = 2, k = 3 r = 3, k = 2 r = 3, k = 3 +pixel names x y r=1, k=2 r=1, k=3 r=2, k=2 r=2, k=3 r=3, k=2 r=3, k=3 xy_1_1 1 1 2 2 2 2 2 2 -xy_2_1 2 1 1 1 1 1 1 1 -xy_3_1 3 1 1 1 1 1 1 1 +xy_2_1 2 1 2 3 2 2 2 2 +xy_3_1 3 1 1 3 1 1 1 1 xy_1_2 1 2 2 2 2 2 2 2 -xy_2_2 2 2 1 1 1 1 1 1 -xy_3_2 3 2 1 1 1 1 1 1 -xy_1_3 1 3 1 1 1 1 1 1 -xy_2_3 2 3 1 1 1 1 1 1 -xy_3_3 3 3 1 3 1 3 1 3 +xy_2_2 2 2 1 3 1 3 1 3 +xy_3_2 3 2 1 3 1 1 1 1 +xy_1_3 1 3 1 1 1 3 1 3 +xy_2_3 2 3 1 1 1 3 1 3 +xy_3_3 3 3 1 1 1 1 1 1
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--- a/test-data/estimates_r1_k6_mz1135.93347167969.tabular Wed Apr 19 22:52:19 2023 +0000 +++ b/test-data/estimates_r1_k6_mz1135.93347167969.tabular Thu Jul 04 13:34:08 2024 +0000 @@ -1,4 +1,4 @@ group class mean var -files_ 1 0.172268980321456 0.133976695047921 -files_ 2 4.88607208725277 0.301220362077463 -files_ 3 6.64940193494161 0.752878508867188 +files_ 1 0.224949111319976 0.133976695047921 +files_ 2 4.8214570634499 0.301220362077463 +files_ 3 6.6086885724357 0.752878508867188
--- a/test-data/estimates_r2_k10_mz1200.46533203125.tabular Wed Apr 19 22:52:19 2023 +0000 +++ b/test-data/estimates_r2_k10_mz1200.46533203125.tabular Thu Jul 04 13:34:08 2024 +0000 @@ -1,6 +1,6 @@ group class mean var -bg 1 0.216553505243044 0.158967083338173 -bg 2 4.13395686852547 0.859771560896229 -circle 3 3.16694802842791 0.372813860593546 -circle 4 4.48944198265987 1.71739690046886 +bg 1 0.24404370080711 0.158967083338173 +bg 2 3.70987357402502 0.859771560896229 +circle 3 3.20052414013949 0.373783892349068 +circle 4 5.55910670518051 1.71747870891981 square 5 3.8928901507304 1.21620428871296
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--- a/test-data/pixel_out4.tabular Wed Apr 19 22:52:19 2023 +0000 +++ b/test-data/pixel_out4.tabular Thu Jul 04 13:34:08 2024 +0000 @@ -1,10 +1,10 @@ spectra_names x_values y_values pixel_order peaks_per_spectrum median_intensity spectrum_TIC maximum_intensity most_abundant_mz mz_count -xy_1_1 1 1 1 1662 0 121.85 3.05 152.928453433486 7 -xy_2_1 2 1 2 2512 0 182.32 4.76 153.081458377151 8 -xy_3_1 3 1 3 2523 0 161.81 3.48 152.989637050972 17 -xy_1_2 1 2 4 2508 0 200.96 4.6 153.081458377151 16 -xy_2_2 2 2 5 2273 0 135.31 2.38 328.905406095478 10 -xy_3_2 3 2 6 1908 0 108.4 1.97 171.257828125883 9 -xy_1_3 1 3 7 2160 0 127.85 2.27 153.173334812658 8 -xy_2_3 2 3 8 2523 0 168.27 3.83 152.989637050972 15 -xy_3_3 3 3 9 2788 0 243.54 9.24 153.081458377151 8 +xy_1_1 1 1 1 2566 0 189.35 3.05 152.897870801063 11 +xy_2_1 2 1 2 3747 0 247.76 4.76 153.081458377151 8 +xy_3_1 3 1 3 3666 0 212.81 3.48 152.989637050972 19 +xy_1_2 1 2 4 3668 0 272.52 4.6 153.081458377151 19 +xy_2_2 2 2 5 3348 0 177.37 2.38 328.905406095478 10 +xy_3_2 3 2 6 2803 0 146.22 1.97 171.223579985072 9 +xy_1_3 1 3 7 3241 0 174 2.27 153.142703208856 8 +xy_2_3 2 3 8 3723 0 227.73 3.83 152.989637050972 16 +xy_3_3 3 3 9 4070 0 334.59 9.24 153.081458377151 8
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--- a/test-data/toplabels_proc.tabular Wed Apr 19 22:52:19 2023 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,101 +0,0 @@ -mz r k s classes centers tstatistics p.values adj.p.values -1199 1 2 0 1 0 0 1 1 -1200 1 2 0 1 3.06556174490187 0 1 1 -1201 1 2 0 1 1.24045880635579 0 1 1 -1202 1 2 0 1 0.269693666034275 0 1 1 -1203 1 2 0 1 0 0 1 1 -1204 1 2 0 1 0 0 1 1 -1205 1 2 0 1 0 0 1 1 -1206 1 2 0 1 0 0 1 1 -1207 1 2 0 1 0 0 1 1 -1208 1 2 0 1 0 0 1 1 -1209 1 2 0 1 1.43794178962708 0 1 1 -1210 1 2 0 1 0.82622406217787 0 1 1 -1211 1 2 0 1 0.249723381466336 0 1 1 -1212 1 2 0 1 0 0 1 1 -1213 1 2 0 1 0 0 1 1 -1214 1 2 0 1 0.247201071845161 0 1 1 -1215 1 2 0 1 0.517291307449341 0 1 1 -1216 1 2 0 1 0 0 1 1 -1217 1 2 0 1 0 0 1 1 -1218 1 2 0 1 0 0 1 1 -1219 1 2 0 1 0 0 1 1 -1220 1 2 0 1 0.278993447621663 0 1 1 -1221 1 2 0 1 0 0 1 1 -1222 1 2 0 1 0.241794321272108 0 1 1 -1223 1 2 0 1 1.01245986090766 0 1 1 -1224 1 2 0 1 0.803900904125638 0 1 1 -1225 1 2 0 1 0.456217077043321 0 1 1 -1226 1 2 0 1 0 0 1 1 -1227 1 2 0 1 0 0 1 1 -1228 1 2 0 1 0 0 1 1 -1229 1 2 0 1 0 0 1 1 -1230 1 2 0 1 0 0 1 1 -1231 1 2 0 1 0 0 1 1 -1232 1 2 0 1 0 0 1 1 -1233 1 2 0 1 0 0 1 1 -1234 1 2 0 1 0 0 1 1 -1235 1 2 0 1 0 0 1 1 -1236 1 2 0 1 0 0 1 1 -1237 1 2 0 1 0 0 1 1 -1238 1 2 0 1 0 0 1 1 -1239 1 2 0 1 0 0 1 1 -1240 1 2 0 1 0.517177846696642 0 1 1 -1241 1 2 0 1 0 0 1 1 -1242 1 2 0 1 0 0 1 1 -1243 1 2 0 1 0 0 1 1 -1244 1 2 0 1 0.220909158388774 0 1 1 -1245 1 2 0 1 0.441907816463047 0 1 1 -1246 1 2 0 1 0 0 1 1 -1247 1 2 0 1 0 0 1 1 -1248 1 2 0 1 0 0 1 1 -1249 1 2 0 1 0 0 1 1 -1250 1 2 0 1 0 0 1 1 -1251 1 2 0 1 0 0 1 1 -1252 1 2 0 1 0 0 1 1 -1253 1 2 0 1 0 0 1 1 -1254 1 2 0 1 0 0 1 1 -1255 1 2 0 1 0 0 1 1 -1256 1 2 0 1 0 0 1 1 -1257 1 2 0 1 0 0 1 1 -1258 1 2 0 1 0 0 1 1 -1259 1 2 0 1 0 0 1 1 -1260 1 2 0 1 0 0 1 1 -1261 1 2 0 1 0.32789675394694 0 1 1 -1262 1 2 0 1 0.268932872348362 0 1 1 -1263 1 2 0 1 0 0 1 1 -1264 1 2 0 1 2.64317909876506 0 1 1 -1265 1 2 0 1 1.4933132065667 0 1 1 -1266 1 2 0 1 0 0 1 1 -1267 1 2 0 1 0.584092458089193 0 1 1 -1268 1 2 0 1 2.51373351944817 0 1 1 -1269 1 2 0 1 1.80340676837497 0 1 1 -1270 1 2 0 1 0 0 1 1 -1271 1 2 0 1 0 0 1 1 -1272 1 2 0 1 0 0 1 1 -1273 1 2 0 1 0 0 1 1 -1274 1 2 0 1 0 0 1 1 -1275 1 2 0 1 0 0 1 1 -1276 1 2 0 1 0 0 1 1 -1277 1 2 0 1 0 0 1 1 -1278 1 2 0 1 0 0 1 1 -1279 1 2 0 1 0 0 1 1 -1280 1 2 0 1 0 0 1 1 -1281 1 2 0 1 0.250744581222534 0 1 1 -1282 1 2 0 1 0.760214355256822 0 1 1 -1283 1 2 0 1 0 0 1 1 -1284 1 2 0 1 0 0 1 1 -1285 1 2 0 1 0 0 1 1 -1286 1 2 0 1 0 0 1 1 -1287 1 2 0 1 0.238297859827677 0 1 1 -1288 1 2 0 1 0 0 1 1 -1289 1 2 0 1 1.15708703464932 0 1 1 -1290 1 2 0 1 1.00530293252733 0 1 1 -1291 1 2 0 1 0.249645392100016 0 1 1 -1292 1 2 0 1 0 0 1 1 -1293 1 2 0 1 0 0 1 1 -1294 1 2 0 1 0 0 1 1 -1295 1 2 0 1 0 0 1 1 -1296 1 2 0 1 0.231536282433404 0 1 1 -1297 1 2 0 1 2.14849718411764 0 1 1 -1298 1 2 0 1 0.742050197389391 0 1 1
--- a/test-data/toplabels_skm.tabular Wed Apr 19 22:52:19 2023 +0000 +++ b/test-data/toplabels_skm.tabular Thu Jul 04 13:34:08 2024 +0000 @@ -1,21 +1,21 @@ -mz r k cluster centers withinss betweenss -329.083343505859 1 3 1 0.708310013016065 0 3.15454318073589 -329.083343505859 1 3 2 2.06111800670624 0.348399350284836 3.15454318073589 -329.083343505859 1 3 3 1.72517621517181 0.549843039511264 3.15454318073589 -329.083343505859 2 3 1 0.708310013016065 0 3.15454318073589 -329.083343505859 2 3 2 2.06111800670624 0.348399350284836 3.15454318073589 -329.083343505859 2 3 3 1.72517621517181 0.549843039511264 3.15454318073589 -329.083343505859 3 3 1 0.708310013016065 0 3.15454318073589 -329.083343505859 3 3 2 2.06111800670624 0.348399350284836 3.15454318073589 -329.083343505859 3 3 3 1.72517621517181 0.549843039511264 3.15454318073589 -329 1 3 1 0.982837170362473 0 3.09113153043007 -329 1 3 2 2.40426647663116 0.0706077629095319 3.09113153043007 -329 1 3 3 1.07743680477142 0.879613918408614 3.09113153043007 -329 2 3 1 0.982837170362473 0 3.09113153043007 -329 2 3 2 2.40426647663116 0.0706077629095319 3.09113153043007 -329 2 3 3 1.07743680477142 0.879613918408614 3.09113153043007 -329 3 3 1 0.982837170362473 0 3.09113153043007 -329 3 3 2 2.40426647663116 0.0706077629095319 3.09113153043007 -329 3 3 3 1.07743680477142 0.879613918408614 3.09113153043007 -329 1 2 1 0.996351403849466 0.887284567691734 3.08346088114695 -329 1 2 2 2.40426647663116 0.0706077629095319 3.08346088114695 +mz r k cluster centers correlation +345.333343505859 1 3 1 0.0279595106840134 0.988259301616822 +344.583343505859 1 3 2 0.300594985485077 0.943406904222217 +345.25 1 3 1 0.269687791665395 0.892582883710714 +329 1 2 2 2.14481588204702 0.881735659988952 +329 2 2 2 2.14481588204702 0.881735659988952 +329 2 3 2 2.14481588204702 0.881735659988952 +329 3 2 2 2.14481588204702 0.881735659988952 +329 3 3 2 2.14481588204702 0.881735659988952 +329 1 3 2 2.40426647663116 0.873485735155449 +345.75 1 3 1 3.58992256224155e-05 0.857818092959862 +327.083343505859 1 3 2 0.863447278738022 0.827292558345092 +333.166687011719 2 3 3 1.61538400683879e-31 0.75592893935933 +333.166687011719 3 3 3 1.61538400683879e-31 0.75592893935933 +332.083343505859 2 3 3 4.06468533133051e-23 0.755899032346127 +332.083343505859 3 3 3 4.06468533133051e-23 0.755899032346127 +331 2 3 3 1.00770013309971e-14 0.755827385161935 +331 3 3 3 1.00770013309971e-14 0.755827385161935 +346.416687011719 1 3 1 6.57087763829741e-11 0.75578217468527 +346.416687011719 2 3 3 6.57087763829741e-11 0.75578217468527 +346.416687011719 3 3 3 6.57087763829741e-11 0.75578217468527
--- a/test-data/toplabels_ssc.tabular Wed Apr 19 22:52:19 2023 +0000 +++ b/test-data/toplabels_ssc.tabular Thu Jul 04 13:34:08 2024 +0000 @@ -1,51 +1,51 @@ -mz r k s classes centers tstatistics p.values adj.p.values -328.916687011719 1 3 2 2 99.8858636414327 1.70552696059604 0.18663997985398 1 -287.833343505859 1 3 2 2 7.93884077274423 0.892316549633065 0.437965610367674 1 -255.41667175293 1 3 2 2 26.7994657596825 0.631134212003395 0.572759961955499 1 -345.166687011719 1 3 2 1 21.0950943140054 0.576828686839774 0.59496246236433 1 -345.75 1 3 2 1 0.000773752341530878 0.482319170719424 0.654784520667766 1 -329 1 3 2 2 74.8624360093532 0.475284801312334 0.667045276242305 1 -304.583343505859 1 3 2 1 5.04842009181125 0.450156816961743 0.675916423005788 1 -220.083343505859 1 3 2 2 10.2419118378809 0.420529464581692 0.702404905639997 1 -344.5 1 3 2 2 8.15512536650391 0.363646985142304 0.740237670889389 1 -344.583343505859 1 3 2 2 5.4215950014828 0.304403127899382 0.780714952248732 1 -345.25 1 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