Calculate output file md5 hashes and file sizes.

conf/output_directories.config

@@ -0,0 +1,23 @@
+
+params {
+    output_directories = [
+        panorama:         "${params.result_dir}/panorama",
+        aws:              "${params.result_dir}/aws",
+        msconvert:        "${params.result_dir}/msconvert",
+        diann:            "${params.result_dir}/diann",
+        qc_report:        "${params.result_dir}/qc_report",
+        qc_report_tables: "${params.result_dir}/qc_report/tables",
+        gene_reports:     "${params.result_dir}/gene_reports",
+        encyclopedia: [
+            convert_blib: "${params.result_dir}/encyclopedia/convert-blib",
+            search_file:  "${params.result_dir}/encyclopedia/search-file",
+            create_elib:  "${params.result_dir}/encyclopedia/create-elib"
+        ],
+        skyline: [
+            add_lib:        "${params.result_dir}/skyline/add-lib",
+            import_spectra: "${params.result_dir}/skyline/import-spectra",
+            minimize:       "${params.result_dir}/skyline/minimize",
+            reports:        "${params.result_dir}/skyline/reports"
+        ]
+    ]
+}

main.nf

@@ -16,6 +16,7 @@ include { panorama_upload_results } from "./workflows/panorama_upload"
 include { panorama_upload_mzmls } from "./workflows/panorama_upload"
 include { save_run_details } from "./workflows/save_run_details"
 include { get_pdc_files } from "./workflows/get_pdc_files"
+include { combine_file_hashes } from "./workflows/combine_file_hashes"
 
 // modules
 include { ENCYCLOPEDIA_BLIB_TO_DLIB } from "./modules/encyclopedia"
@@ -197,12 +198,14 @@ workflow {
             )
 
             quant_library = encyclopeda_export_elib.out.elib
+            spec_lib_hashes = encyclopeda_export_elib.out.output_file_stats
 
             all_elib_ch = encyclopeda_export_elib.out.elib.concat(
                 encyclopeda_export_elib.out.individual_elibs
             )
         } else {
             quant_library = spectral_library_to_use
+            spec_lib_hashes = Channel.empty()
             all_mzml_ch = wide_mzml_ch
             all_elib_ch = Channel.empty()
         }
@@ -219,6 +222,7 @@ workflow {
         )
 
         encyclopedia_version = encyclopedia_quant.out.encyclopedia_version
+        search_file_stats = encyclopedia_quant.out.output_file_stats.concat(spec_lib_hashes)
 
         final_elib = encyclopedia_quant.out.elib
         all_elib_ch = all_elib_ch.concat(
@@ -284,6 +288,7 @@ workflow {
         )
 
         diann_version = diann_search.out.diann_version
+        search_file_stats = diann_search.out.output_file_stats
 
         // create compatible spectral library for Skyline, if needed
         if(!params.skyline.skip) {
@@ -329,11 +334,17 @@ workflow {
         }
 
         final_skyline_file = skyline_import.out.skyline_results
+        final_skyline_hash = skyline_import.out.skyline_results_hash
 
         // generate QC report
         if(!params.qc_report.skip) {
             generate_dia_qc_report(final_skyline_file, replicate_metadata)
             dia_qc_version = generate_dia_qc_report.out.dia_qc_version
+            qc_report_files = generate_dia_qc_report.out.qc_reports.concat(
+                generate_dia_qc_report.out.qc_report_qmd,
+                generate_dia_qc_report.out.qc_report_db,
+                generate_dia_qc_report.out.qc_tables
+            )
 
             // Export PDC gene tables
             if(params.pdc.gene_level_data != null) {
@@ -346,6 +357,8 @@ workflow {
             }
         } else {
             dia_qc_version = Channel.empty()
+            qc_report_files = Channel.empty()
+            gene_reports = Channel.empty()
         }
 
         // run reports if requested
@@ -367,6 +380,7 @@ workflow {
         final_skyline_file = Channel.empty()
         qc_report_files = Channel.empty()
         proteowizard_version = Channel.empty()
+        final_skyline_hash = Channel.empty()
         dia_qc_version = Channel.empty()
         gene_reports = Channel.empty()
     }
@@ -382,6 +396,15 @@ workflow {
     save_run_details(input_files.collect(), version_files.collect())
     run_details_file = save_run_details.out.run_details
 
+    combine_file_hashes(fasta, spectral_library,
+                        search_file_stats,
+                        final_skyline_file,
+                        final_skyline_hash,
+                        skyline_reports_ch,
+                        qc_report_files,
+                        gene_reports,
+                        run_details_file)
+
     // upload results to Panorama
     if(params.panorama.upload) {
 

modules/aws.nf

@@ -36,7 +36,7 @@ process BUILD_AWS_SECRETS {
     label 'process_low_constant'
     secret 'PANORAMA_API_KEY'
     executor 'local'    // always run this locally
-    publishDir "${params.result_dir}/aws", failOnError: true, mode: 'copy'
+    publishDir params.output_directories.aws, failOnError: true, mode: 'copy'
     cache false         // never cache 
 
     input:
@@ -123,4 +123,4 @@ process BUILD_AWS_SECRETS {
 //         touch aws-destroy-secrets.stderr
 //         touch aws-destroy-secrets.stdout
 //         """
-// }
+// }

modules/diann.nf

@@ -1,5 +1,5 @@
 process DIANN_SEARCH {
-    publishDir "${params.result_dir}/diann", failOnError: true, mode: 'copy'
+    publishDir params.output_directories.diann, failOnError: true, mode: 'copy'
     label 'process_high_constant'
     container params.images.diann
 
@@ -16,6 +16,7 @@ process DIANN_SEARCH {
         path("report.tsv"), emit: precursor_tsv
         path("*.quant"), emit: quant_files
         path("diann_version.txt"), emit: version
+        path("output_file_stats.txt"), emit: output_file_stats
 
     script:
 
@@ -37,18 +38,26 @@ process DIANN_SEARCH {
         mv -v lib.tsv.speclib report.tsv.speclib
 
         head -n 1 diann.stdout | egrep -o '[0-9]+\\.[0-9]+\\.[0-9]+' | xargs printf "diann_version=%s\\n" > diann_version.txt
+
+        md5sum '${ms_files.join('\' \'')}' report.tsv.speclib report.tsv *.quant | sed -E 's/([a-f0-9]{32}) [ \\*](.*)/\\2\\t\\1/' | sort > hashes.txt
+        stat -L --printf='%n\t%s\n' '${ms_files.join('\' \'')}' report.tsv.speclib report.tsv *.quant | sort > sizes.txt
+        join -t'\t' hashes.txt sizes.txt > output_file_stats.txt
         """
 
     stub:
         """
         touch report.tsv.speclib report.tsv stub.quant
         touch stub.stderr stub.stdout
         diann | egrep -o '[0-9]+\\.[0-9]+\\.[0-9]+' | xargs printf "diann_version=%s\\n" > diann_version.txt
+
+        md5sum '${ms_files.join('\' \'')}' report.tsv.speclib report.tsv *.quant | sed -E 's/([a-f0-9]{32}) [ \\*](.*)/\\2\\t\\1/' | sort > hashes.txt
+        stat -L --printf='%n\t%s\n' '${ms_files.join('\' \'')}' report.tsv.speclib report.tsv *.quant | sort > sizes.txt
+        join -t'\t' hashes.txt sizes.txt > output_file_stats.txt
         """
 }
 
 process DIANN_SEARCH_LIB_FREE {
-    publishDir "${params.result_dir}/diann", failOnError: true, mode: 'copy'
+    publishDir params.output_directories.diann, failOnError: true, mode: 'copy'
     label 'process_high_constant'
     container params.images.diann
 
@@ -65,6 +74,7 @@ process DIANN_SEARCH_LIB_FREE {
         path("*.quant"), emit: quant_files
         path("lib.predicted.speclib"), emit: predicted_speclib
         path("diann_version.txt"), emit: version
+        path("output_file_stats.txt"), emit: output_file_stats
 
     script:
 
@@ -87,19 +97,27 @@ process DIANN_SEARCH_LIB_FREE {
         mv -v lib.tsv.speclib report.tsv.speclib
 
         head -n 1 diann.stdout | egrep -o '[0-9]+\\.[0-9]+\\.[0-9]+' | xargs printf "diann_version=%s\\n" > diann_version.txt
+
+        md5sum '${ms_files.join('\' \'')}' report.tsv.speclib report.tsv *.quant | sed -E 's/([a-f0-9]{32}) [ \\*](.*)/\\2\\t\\1/' | sort > hashes.txt
+        stat -L --printf='%n\t%s\n' '${ms_files.join('\' \'')}' report.tsv.speclib report.tsv *.quant | sort > sizes.txt
+        join -t'\t' hashes.txt sizes.txt > output_file_stats.txt
         """
 
     stub:
         """
         touch lib.predicted.speclib report.tsv.speclib report.tsv stub.quant
         touch stub.stderr stub.stdout
         diann | egrep -o '[0-9]+\\.[0-9]+\\.[0-9]+' | xargs printf "diann_version=%s\\n" > diann_version.txt
+
+        md5sum '${ms_files.join('\' \'')}' report.tsv.speclib report.tsv *.quant | sed -E 's/([a-f0-9]{32}) [ \\*](.*)/\\2\\t\\1/' | sort > hashes.txt
+        stat -L --printf='%n\t%s\n' '${ms_files.join('\' \'')}' report.tsv.speclib report.tsv *.quant | sort > sizes.txt
+        join -t'\t' hashes.txt sizes.txt > output_file_stats.txt
         """
 }
 
 
 process BLIB_BUILD_LIBRARY {
-    publishDir "${params.result_dir}/diann", failOnError: true, mode: 'copy'
+    publishDir params.output_directories.diann, failOnError: true, mode: 'copy'
     label 'process_medium'
     container params.images.bibliospec
 

modules/encyclopedia.nf

@@ -4,13 +4,12 @@ def exec_java_command(mem) {
 }
 
 process ENCYCLOPEDIA_SEARCH_FILE {
-    publishDir "${params.result_dir}/encyclopedia/search-file", pattern: "*.stderr", failOnError: true, mode: 'copy'
-    publishDir "${params.result_dir}/encyclopedia/search-file", pattern: "*.stdout", failOnError: true, mode: 'copy'
-    publishDir "${params.result_dir}/encyclopedia/search-file", pattern: "*.elib", failOnError: true, mode: 'copy', enabled: params.encyclopedia.save_output
-    publishDir "${params.result_dir}/encyclopedia/search-file", pattern: "*.dia", failOnError: true, mode: 'copy', enabled: params.encyclopedia.save_output
-    publishDir "${params.result_dir}/encyclopedia/search-file", pattern: "*.features.txt", failOnError: true, mode: 'copy', enabled: params.encyclopedia.save_output
-    publishDir "${params.result_dir}/encyclopedia/search-file", pattern: "*.encyclopedia.txt", failOnError: true, mode: 'copy', enabled: params.encyclopedia.save_output
-    publishDir "${params.result_dir}/encyclopedia/search-file", pattern: "*.encyclopedia.decoy.txt", failOnError: true, mode: 'copy', enabled: params.encyclopedia.save_output
+    publishDir params.output_directories.encyclopedia.search_file, pattern: "*.stderr", failOnError: true, mode: 'copy'
+    publishDir params.output_directories.encyclopedia.search_file, pattern: "*.stdout", failOnError: true, mode: 'copy'
+    publishDir params.output_directories.encyclopedia.search_file, pattern: "*.elib", failOnError: true, mode: 'copy', enabled: params.encyclopedia.save_output
+    publishDir params.output_directories.encyclopedia.search_file, pattern: "*.features.txt", failOnError: true, mode: 'copy', enabled: params.encyclopedia.save_output
+    publishDir params.output_directories.encyclopedia.search_file, pattern: "*.encyclopedia.txt", failOnError: true, mode: 'copy', enabled: params.encyclopedia.save_output
+    publishDir params.output_directories.encyclopedia.search_file, pattern: "*.encyclopedia.decoy.txt", failOnError: true, mode: 'copy', enabled: params.encyclopedia.save_output
     label 'process_high_constant'
     container params.images.encyclopedia
 
@@ -28,6 +27,7 @@ process ENCYCLOPEDIA_SEARCH_FILE {
         path("${mzml_file}.features.txt"), emit: features
         path("${mzml_file}.encyclopedia.txt"), emit: results_targets
         path("${mzml_file}.encyclopedia.decoy.txt"), emit: results_decoys
+        path("output_file_stats.txt"), emit: output_file_stats
 
 
     script:
@@ -40,6 +40,10 @@ process ENCYCLOPEDIA_SEARCH_FILE {
         -percolatorVersion /usr/local/bin/percolator \\
         ${encyclopedia_params} \\
         > >(tee "encyclopedia-${mzml_file.baseName}.stdout") 2> >(tee "encyclopedia-${mzml_file.baseName}.stderr" >&2)
+
+    md5sum *.elib *.features.txt *.encyclopedia.txt *.encyclopedia.decoy.txt *.mzML | sed -E 's/([a-f0-9]{32}) [ \\*](.*)/\\2\\t\\1/' | sort > hashes.txt
+    stat -L --printf='%n\t%s\n' *.elib *.features.txt *.encyclopedia.txt *.encyclopedia.decoy.txt *.mzML | sort > sizes.txt
+    join -t'\t' hashes.txt sizes.txt > output_file_stats.txt
     """
 
     stub:
@@ -50,11 +54,15 @@ process ENCYCLOPEDIA_SEARCH_FILE {
     touch "${mzml_file}.features.txt"
     touch "${mzml_file}.encyclopedia.txt"
     touch "${mzml_file}.encyclopedia.decoy.txt"
+
+    md5sum *.elib *.features.txt *.encyclopedia.txt *.encyclopedia.decoy.txt *.mzML | sed -E 's/([a-f0-9]{32}) [ \\*](.*)/\\2\\t\\1/' | sort > hashes.txt
+    stat -L --printf='%n\t%s\n' *.elib *.features.txt *.encyclopedia.txt *.encyclopedia.decoy.txt *.mzML | sort > sizes.txt
+    join -t'\t' hashes.txt sizes.txt > output_file_stats.txt
     """
 }
 
 process ENCYCLOPEDIA_CREATE_ELIB {
-    publishDir "${params.result_dir}/encyclopedia/create-elib", failOnError: true, mode: 'copy'
+    publishDir params.output_directories.encyclopedia.create_elib, failOnError: true, mode: 'copy'
     label 'process_memory_high_constant'
     container params.images.encyclopedia
 
@@ -113,7 +121,7 @@ process ENCYCLOPEDIA_CREATE_ELIB {
 }
 
 process ENCYCLOPEDIA_BLIB_TO_DLIB {
-    publishDir "${params.result_dir}/encyclopedia/convert-blib", failOnError: true, mode: 'copy'
+    publishDir params.output_directories.encyclopedia.convert_blib, failOnError: true, mode: 'copy'
     label 'process_medium'
     label 'process_high_memory'
     container params.images.encyclopedia
@@ -147,7 +155,7 @@ process ENCYCLOPEDIA_BLIB_TO_DLIB {
 }
 
 process ENCYCLOPEDIA_DLIB_TO_TSV {
-    publishDir "${params.result_dir}/encyclopedia/convert-blib", failOnError: true, mode: 'copy'
+    publishDir params.output_directories.encyclopedia.convert_blib, failOnError: true, mode: 'copy'
     label 'process_medium'
     label 'process_high_memory'
     container params.images.encyclopedia3_mriffle

modules/file_stats.nf

@@ -0,0 +1,37 @@
+
+process CALCULATE_MD5 {
+    label 'process_low'
+    container params.images.ubuntu
+
+    input:
+        path(file_to_check)
+
+    output:
+        tuple val("${file_to_check.name}"), env(md5_sum)
+
+    shell:
+        '''
+        md5_sum=$( md5sum !{file_to_check} |awk '{print $1}' )
+        '''
+}
+
+process WRITE_FILE_STATS {
+    label 'process_low'
+    container params.images.ubuntu
+    publishDir "${params.result_dir}", failOnError: true, mode: 'copy'
+
+    input:
+        val file_stats
+
+    output:
+        path("file_checksums.tsv")
+
+    script:
+    data = file_stats.join('\\n')
+    """
+    text="${data}"
+
+    echo -e 'file\\tpath\\tmd5_hash\\tsize' > file_checksums.tsv
+    echo -e \$text >> file_checksums.tsv
+    """
+}

modules/msconvert.nf

@@ -1,6 +1,6 @@
 process MSCONVERT {
     storeDir "${params.mzml_cache_directory}/${workflow.commitId}/${params.msconvert.do_demultiplex}/${params.msconvert.do_simasspectra}"
-    publishDir "${params.result_dir}/msconvert", pattern: "*.mzML", failOnError: true, mode: 'copy', enabled: params.msconvert_only && !params.panorama.upload
+    publishDir params.output_directories.msconvert, pattern: "*.mzML", failOnError: true, mode: 'copy', enabled: params.msconvert_only && !params.panorama.upload
     label 'process_medium'
     label 'process_high_memory'
     label 'error_retry'

modules/panorama.nf

@@ -55,7 +55,7 @@ process PANORAMA_GET_RAW_FILE_LIST {
     label 'process_low_constant'
     label 'error_retry'
     container params.images.panorama_client
-    publishDir "${params.result_dir}/panorama", failOnError: true, mode: 'copy'
+    publishDir params.output_directories.panorama, failOnError: true, mode: 'copy'
     secret 'PANORAMA_API_KEY'
 
     input:
@@ -93,8 +93,8 @@ process PANORAMA_GET_FILE {
     label 'process_low_constant'
     label 'error_retry'
     container params.images.panorama_client
-    publishDir "${params.result_dir}/panorama", failOnError: true, mode: 'copy', pattern: "*.stdout"
-    publishDir "${params.result_dir}/panorama", failOnError: true, mode: 'copy', pattern: "*.stderr"
+    publishDir params.output_directories.panorama, failOnError: true, mode: 'copy', pattern: "*.stdout"
+    publishDir params.output_directories.panorama, failOnError: true, mode: 'copy', pattern: "*.stderr"
     secret 'PANORAMA_API_KEY'
 
     input:
@@ -169,8 +169,8 @@ process PANORAMA_GET_SKYR_FILE {
     label 'process_low_constant'
     label 'error_retry'
     container params.images.panorama_client
-    publishDir "${params.result_dir}/panorama", failOnError: true, mode: 'copy', pattern: "*.stdout"
-    publishDir "${params.result_dir}/panorama", failOnError: true, mode: 'copy', pattern: "*.stderr"
+    publishDir params.output_directories.panorama, failOnError: true, mode: 'copy', pattern: "*.stdout"
+    publishDir params.output_directories.panorama, failOnError: true, mode: 'copy', pattern: "*.stderr"
     secret 'PANORAMA_API_KEY'
 
     input:
@@ -202,8 +202,8 @@ process UPLOAD_FILE {
     label 'error_retry'
     maxForks 2
     container params.images.panorama_client
-    publishDir "${params.result_dir}/panorama", failOnError: true, mode: 'copy', pattern: "*.stdout"
-    publishDir "${params.result_dir}/panorama", failOnError: true, mode: 'copy', pattern: "*.stderr"
+    publishDir params.output_directories.panorama, failOnError: true, mode: 'copy', pattern: "*.stdout"
+    publishDir params.output_directories.panorama, failOnError: true, mode: 'copy', pattern: "*.stderr"
     secret 'PANORAMA_API_KEY'
 
     input:
@@ -239,8 +239,8 @@ process UPLOAD_FILE {
 process IMPORT_SKYLINE {
     label 'process_low_constant'
     container params.images.panorama_client
-    publishDir "${params.result_dir}/panorama", failOnError: true, mode: 'copy', pattern: "*.stdout"
-    publishDir "${params.result_dir}/panorama", failOnError: true, mode: 'copy', pattern: "*.stderr"
+    publishDir params.output_directories.panorama, failOnError: true, mode: 'copy', pattern: "*.stdout"
+    publishDir params.output_directories.panorama, failOnError: true, mode: 'copy', pattern: "*.stderr"
     secret 'PANORAMA_API_KEY'
 
     input: