changeset 25:bc86834acaed draft

planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 25e4ea47403332a6efd413d13a52511eb4ab5110-dirty
author tomnl
date Mon, 11 Jun 2018 07:58:37 -0400
parents 3c6ba952c41b
children e25e717386a6
files create_sqlite_db.R create_sqlite_db.xml macros.xml test-data/assess_purity_msms_output_LCMSMS1.tsv test-data/curl_out.txt test-data/frag4feature_output.tsv
diffstat 6 files changed, 1451 insertions(+), 1159 deletions(-) [+]
line wrap: on
line diff
--- a/create_sqlite_db.R	Sat Jun 02 06:50:56 2018 -0400
+++ b/create_sqlite_db.R	Mon Jun 11 07:58:37 2018 -0400
@@ -7,7 +7,7 @@
 
 
 xset_pa_filename_fix <- function(opt, pa, xset){
-
+  print(xset@filepaths)
 
   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 
@@ -41,6 +41,9 @@
   }
 
 
+print(xset@phenoData)
+print(xset@filepaths)
+
   return(list(pa, xset))
 }
 
@@ -76,6 +79,7 @@
 
 print(paste('pa', opt$pa))
 print(opt$xset)
+
 print(opt$xcms_camera_option)
 # Requires
 pa <- loadRData(opt$pa, 'pa')
@@ -111,8 +115,6 @@
 
 
 
-
-
 db_pth <- msPurity::create_database(pa, xset=xset, xsa=xa, out_dir=opt$out_dir,
                           grp_peaklist=grp_peaklist, db_name=opt$db_name)
 
--- a/create_sqlite_db.xml	Sat Jun 02 06:50:56 2018 -0400
+++ b/create_sqlite_db.xml	Mon Jun 11 07:58:37 2018 -0400
@@ -1,4 +1,4 @@
-<tool id="create_sqlite_db" name="create_sqlite_db" version="0.0.19">
+<tool id="create_sqlite_db" name="create_sqlite_db" version="0.0.20">
     <description>
         Create SQLite database of an XCMS-CAMERA dataset
     </description>
--- a/macros.xml	Sat Jun 02 06:50:56 2018 -0400
+++ b/macros.xml	Mon Jun 11 07:58:37 2018 -0400
@@ -2,7 +2,7 @@
 <macros>
     <xml name="requirements">
         <requirements>
-           <requirement type="package" version="1.5.4" >bioconductor-mspurity</requirement>
+           <requirement type="package" version="1.7.2" >bioconductor-mspurity</requirement>
            <requirement type="package" version="1.4.4" >r-optparse</requirement>
             <yield />
         </requirements>
--- a/test-data/assess_purity_msms_output_LCMSMS1.tsv	Sat Jun 02 06:50:56 2018 -0400
+++ b/test-data/assess_purity_msms_output_LCMSMS1.tsv	Mon Jun 11 07:58:37 2018 -0400
@@ -1,830 +1,830 @@
-"pid"	"fileid"	"seqNum"	"precursorIntensity"	"precursorMZ"	"precursorRT"	"precursorScanNum"	"id"	"filename"	"precursorNearest"	"seqNum"	"aMz"	"aPurity"	"apkNm"	"iMz"	"iPurity"	"ipkNm"	"inPkNm"	"inPurity"
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-2	"1"	8	1415939.75	149.023234587846	2.70701592	6	8	"dataset_9.dat"	6	8	149.023254394531	0.85356996593666	2	149.023254394531	0.85356996593666	2	2	0.84752404379021
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+802	"1"	968	968	871154	331.2	130.304688	966	968	"dataset_9.dat"	966	968	331.196929931641	0.888685926529996	2	331.196929931641	0.888685926529996	2	2	0.88960573443862
+803	"1"	969	969	781039.4375	158.153673023859	130.304688	966	969	"dataset_9.dat"	966	969	158.153701782227	0.791171635773301	4	158.153701782227	0.791171635773301	4	3	0.806738874570746
+804	"1"	970	970	32764134	269.13	130.304688	966	970	"dataset_9.dat"	972	970	269.12548828125	0.141370053054037	3	269.087615966797	0.813617514939145	3	3	0.829650086646885
+805	"1"	971	971	155505.515625	229.05	130.304688	966	971	"dataset_9.dat"	972	971	229.047210693359	0.342181004056544	4	229.154266357422	0.50685217799906	4	5	0.507238843865549
+806	"1"	973	973	845536.6875	327.140534136341	131.148558	972	973	"dataset_9.dat"	972	973	327.140594482422	0.727993884858406	2	327.140594482422	0.727993884858406	2	3	0.704180375416617
+807	"1"	974	974	5866483	318.201775150359	131.148558	972	974	"dataset_9.dat"	972	974	318.201873779297	1	1	318.201873779297	1	1	1	1
+808	"1"	975	975	845092.0625	536.25	131.148558	972	975	"dataset_9.dat"	972	975	NA	0	NA	NA	0	NA	NA	0
+809	"1"	976	976	614545.375	345.21	131.148558	972	976	"dataset_9.dat"	978	976	345.212768554688	1	1	345.212768554688	1	1	2	0.976986759297886
+810	"1"	977	977	469308.46875	289.22	131.148558	972	977	"dataset_9.dat"	978	977	289.222900390625	1	1	289.222900390625	1	1	1	1
+811	"1"	979	979	347938.1875	324.1314685619	131.936568	978	979	"dataset_9.dat"	978	979	324.131439208984	1	1	324.131439208984	1	1	1	1
+812	"1"	980	980	38274372	137.045632108302	131.936568	978	980	"dataset_9.dat"	978	980	137.045623779297	1	1	137.045623779297	1	1	1	1
+813	"1"	981	981	2197110.5	537.168354555235	131.936568	978	981	"dataset_9.dat"	978	981	NA	0	NA	NA	0	NA	NA	0
+814	"1"	982	982	6986065	241.154271494938	131.936568	978	982	"dataset_9.dat"	984	982	241.154266357422	1	1	241.154266357422	1	1	1	1
+815	"1"	983	983	202176	409.17	131.936568	978	983	"dataset_9.dat"	984	983	409.170837402344	0.871738208530276	2	409.170837402344	0.871738208530276	2	2	0.884648151922212
+816	"1"	985	985	3128515	215.138771219374	132.71007	984	985	"dataset_9.dat"	984	985	215.138793945312	1	1	215.138793945312	1	1	1	1
+817	"1"	986	986	3218578.75	334.19670553683	132.71007	984	986	"dataset_9.dat"	984	986	334.196746826172	0.926246562183373	2	334.196746826172	0.926246562183373	2	1	0.950831041455582
+818	"1"	987	987	2338164	391.283610514295	132.71007	984	987	"dataset_9.dat"	984	987	391.283660888672	1	1	391.283660888672	1	1	1	1
+819	"1"	988	988	2184468.25	290.17	132.71007	984	988	"dataset_9.dat"	990	988	290.170593261719	1	1	290.170593261719	1	1	1	1
+820	"1"	989	989	1960551.25	356.157702076678	132.71007	984	989	"dataset_9.dat"	990	989	356.157745361328	0.738759984327311	3	356.157745361328	0.738759984327311	3	3	0.735813941108667
+821	"1"	991	991	2031393.5	304.186232352971	133.503804	990	991	"dataset_9.dat"	990	991	304.186279296875	0.909007498607307	2	304.186279296875	0.909007498607307	2	2	0.911376543536852
+822	"1"	992	992	1841302.125	340.183823206705	133.503804	990	992	"dataset_9.dat"	990	992	340.183868408203	0.921859692577257	2	340.183868408203	0.921859692577257	2	2	0.929077630476246
+823	"1"	993	993	1325456.625	389.2	133.503804	990	993	"dataset_9.dat"	990	993	389.202545166016	1	1	389.202545166016	1	1	1	1
+824	"1"	994	994	1091136.25	342.14	133.503804	990	994	"dataset_9.dat"	996	994	342.142120361328	1	1	342.142120361328	1	1	1	1
+825	"1"	995	995	997170.5625	483.314830443476	133.503804	990	995	"dataset_9.dat"	996	995	483.31494140625	0.706612336062495	3	483.31494140625	0.706612336062495	3	3	0.711714458623578
+826	"1"	997	997	3670711.25	269.16	134.305698	996	997	"dataset_9.dat"	996	997	269.087707519531	0.504195818495762	3	269.087707519531	0.504195818495762	3	3	0.504195818495762
+827	"1"	998	998	96664.6484375	575.124300805729	134.305698	996	998	"dataset_9.dat"	996	998	NA	0	NA	NA	0	NA	NA	0
+828	"1"	999	999	71747.3984375	118.08638548293	134.305698	996	999	"dataset_9.dat"	996	999	118.086380004883	1	1	118.086380004883	1	1	1	1
+829	"1"	1000	1000	1000603.0625	359.228373720717	134.305698	996	1000	"dataset_9.dat"	996	1000	359.228363037109	0.929710258388609	2	359.228363037109	0.929710258388609	2	2	0.929710258388609
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/curl_out.txt	Mon Jun 11 07:58:37 2018 -0400
@@ -0,0 +1,290 @@
+<!DOCTYPE html>
+<html lang="en">
+  <head>
+    <meta charset="utf-8">
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+    <meta http-equiv="imagetoolbar" content="no" />
+    <meta name="MSSmartTagsPreventParsing" content="true" />
+    <meta name="Copyright" content="Django Software Foundation" />
+    <meta name="keywords" content="Python, Django, framework, open-source" />
+    <meta name="description" content="" />
+
+    <!-- Favicons -->
+    <link rel="apple-touch-icon" href="/s/img/icon-touch.e4872c4da341.png">
+    <link rel="icon" sizes="192x192" href="/s/img/icon-touch.e4872c4da341.png">
+    <link rel="shortcut icon" href="/s/img/favicon.6dbf28c0650e.ico">
+    <meta name="msapplication-TileColor" content="#113228">
+    <meta name="msapplication-TileImage" content="/s/img/icon-tile.b01ac0ef9f67.png">
+
+    <title>Page not found | Django</title>
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+    <script>
+    WebFont.load({
+      custom: {
+        families: ['FontAwesome', 'Fira+Mono'],
+      },
+      google: {
+        families: ['Roboto:400italic,700italic,300,700,400:latin'
+        ]
+      },
+      classes: false,
+      events: false,
+      timeout: 1000
+    });
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+        trademark</a> of the Django Software Foundation.
+      </p>
+    </div>
+  </div>
+
+</div>
+
+    
+
+    
+    <script>
+    function extless(input) {
+        return input.replace(/(.*)\.[^.]+$/, '$1');
+    }
+    var require = {
+        shim: {
+            'jquery': [],
+            'jquery.inview': ["jquery"],
+            'jquery.payment': ["jquery"],
+            'jquery.flot': ["jquery"],
+            'jquery.unveil': ["jquery"],
+            'stripe': {
+              exports: 'Stripe'
+            }
+        },
+        paths: {
+            "jquery": extless("/s/js/lib/jquery/dist/jquery.min.87e69028f78d.js"),
+            "jquery.inview": extless("/s/js/lib/jquery.inview/jquery.inview.min.4edba1c65592.js"),
+            "jquery.payment": extless("/s/js/lib/jquery.payment/lib/jquery.payment.e99c05ca79ae.js"),
+            "jquery.unveil": extless("/s/js/lib/unveil/jquery.unveil.min.ac79eb277093.js"),
+            "jquery.flot": extless("/s/js/lib/jquery-flot/jquery.flot.min.9964206e9d7f.js"),
+            "clipboard": extless("/s/js/lib/clipboard/dist/clipboard.min.bd70fd596a23.js"),
+            "mod/floating-warning": extless("/s/js/mod/floating-warning.a21b2abd2884.js"),
+            "mod/list-collapsing": extless("/s/js/mod/list-collapsing.c1a08d3ef9e9.js"),
+            "mod/list-feature": extless("/s/js/mod/list-feature.73529480f25b.js"),
+            "mod/mobile-menu": extless("/s/js/mod/mobile-menu.841726ee903a.js"),
+            "mod/version-switcher": extless("/s/js/mod/version-switcher.c28bb83972bb.js"),
+            "mod/search-key": extless("/s/js/mod/search-key.f3c0a6fcfedd.js"),
+            "mod/stripe-custom-checkout": extless("/s/js/mod/stripe-custom-checkout.aac1352045b7.js"),
+            "mod/stripe-change-card": extless("/s/js/mod/stripe-change-card.682c710317a8.js"),
+            "mod/console-tabs": extless("/s/js/mod/console-tabs.70ce882faaf3.js"),
+            "stripe-checkout": "https://checkout.stripe.com/checkout",
+            "stripe": "https://js.stripe.com/v2/?"  // ? needed due to require.js
+        }
+    };
+    </script>
+    <script data-main="/s/js/main.c16237f43ba2.js" src="/s/js/lib/require.177879fbe7dd.js"></script>
+    
+
+  </body>
+</html>
--- a/test-data/frag4feature_output.tsv	Sat Jun 02 06:50:56 2018 -0400
+++ b/test-data/frag4feature_output.tsv	Mon Jun 11 07:58:37 2018 -0400
@@ -1,324 +1,324 @@
-"grpid"	"mz"	"mzmin"	"mzmax"	"rt"	"rtmin"	"rtmax"	"into"	"intf"	"maxo"	"maxf"	"i"	"sn"	"sample"	"cid"	"filename"	"precurMtchID"	"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	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	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	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	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	90.601068	113.034713745117	5.8208310964319	0.472133563046185	1380
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