diff --git a/modules/bigbio/onsite/main.nf b/modules/bigbio/onsite/main.nf index 5e8fb11..f5b06b6 100644 --- a/modules/bigbio/onsite/main.nf +++ b/modules/bigbio/onsite/main.nf @@ -1,5 +1,5 @@ process ONSITE { - tag "${meta.id}" + tag "${meta.mzml_id}" label 'process_medium' label 'onsite' @@ -20,7 +20,7 @@ process ONSITE { script: def args = task.ext.args ?: '' - prefix = task.ext.prefix ?: "${meta.id}" + prefix = task.ext.prefix ?: "${meta.mzml_id}" // Algorithm selection: lucxor (default), ascore, or phosphors def algorithm = params.onsite_algorithm ?: 'lucxor' @@ -42,7 +42,7 @@ process ONSITE { if (algorithm == 'ascore') { // AScore: uses -in, -id, -out, --fragment-mass-unit - fragment_unit = params.onsite_fragment_unit ?: 'Da' + fragment_unit = params.onsite_fragment_error_units ?: 'Da' def optional_flags = [add_decoys, compute_all_scores, debug].findAll { a -> a }.join(' \\\n ') algorithm_cmd = """ onsite ascore \\ @@ -55,7 +55,7 @@ process ONSITE { } else if (algorithm == 'phosphors') { // PhosphoRS: uses -in, -id, -out, --fragment-mass-unit - fragment_unit = params.onsite_fragment_unit ?: 'Da' + fragment_unit = params.onsite_fragment_error_units ?: 'Da' def optional_flags = [add_decoys, compute_all_scores, debug].findAll { a -> a }.join(' \\\n ') algorithm_cmd = """ onsite phosphors \\ @@ -82,10 +82,10 @@ process ONSITE { def disable_split_by_charge = params.onsite_disable_split_by_charge ? '--disable-split-by-charge' : '' // Optional target modifications - default for LucXor includes decoy - def target_mods = params.onsite_target_modifications ? "--target-modifications ${params.onsite_target_modifications}" : "--target-modifications 'Phospho(S),Phospho(T),Phospho(Y),PhosphoDecoy(A)'" - def neutral_losses = params.onsite_neutral_losses ? "--neutral-losses ${params.onsite_neutral_losses}" : "--neutral-losses 'sty -H3PO4 -97.97690'" + def target_mods = params.onsite_target_modifications ? "--target-modifications '${params.onsite_target_modifications}'" : "--target-modifications 'Phospho(S),Phospho(T),Phospho(Y),PhosphoDecoy(A)'" + def neutral_losses = params.onsite_neutral_losses ? "--neutral-losses '${params.onsite_neutral_losses}'" : "--neutral-losses 'sty -H3PO4 -97.97690'" def decoy_mass = params.onsite_decoy_mass ? "--decoy-mass ${params.onsite_decoy_mass}" : "--decoy-mass 79.966331" - def decoy_losses = params.onsite_decoy_neutral_losses ? "--decoy-neutral-losses ${params.onsite_decoy_neutral_losses}" : "--decoy-neutral-losses 'X -H3PO4 -97.97690'" + def decoy_losses = params.onsite_decoy_neutral_losses ? "--decoy-neutral-losses '${params.onsite_decoy_neutral_losses}'" : "--decoy-neutral-losses 'X -H3PO4 -97.97690'" def optional_flags = [disable_split_by_charge, compute_all_scores, debug].findAll { a -> a }.join(' \\\n ') algorithm_cmd = """