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preparation.cwl
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preparation.cwl
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#!/usr/bin/env cwl-tes
cwlVersion: v1.0
class: Workflow
requirements:
InlineJavascriptRequirement: {}
MultipleInputFeatureRequirement: {}
inputs:
pdb:
type: File
outputs:
foldx_repair:
type: File
outputSource: foldx/input_repair
foldx_fxout:
type: File
outputSource: foldx/input_repair_fxout
hetatm_pdb:
type: File
outputSource: hetatm/pdb_hetatm
renumbered:
type: File
outputSource: renumber/input_renumbered
minimize_rossetta:
type: File
outputSource: minimize/rossetta_out
minimize_renumbered:
type: File
outputSource: minimize/input_renumbered_out
filter_min_cst:
type: File
outputSource: filter/min_cst
map_indexes:
type: File
outputSource: map/indexes_obj
map_old:
type: File
outputSource: map/old_obj
map_new:
type: File
outputSource: map/new_obj
steps:
foldx:
run: preparation/foldx.cwl
in:
pdb: pdb
out: [input_repair, input_repair_fxout]
hetatm:
run: preparation/hetatm.cwl
in:
pdb_repaired: foldx/input_repair
out: [pdb_hetatm]
renumber:
run: preparation/renumber.cwl
in:
pdb_hetatm: hetatm/pdb_hetatm
out: [input_renumbered]
minimize:
run: preparation/minimize.cwl
in:
input_renumbered: renumber/input_renumbered
out: [rossetta_out, input_renumbered_out]
filter:
run: preparation/filter.cwl
in:
rossetta_out: minimize/rossetta_out
out: [min_cst]
map:
run: preparation/mapindexes.cwl
in:
pdb: pdb
pdb_renumbered: minimize/input_renumbered_out
out: [indexes_obj, old_obj, new_obj]