diff --git a/workflow/workflow.nf b/workflow/workflow.nf index 1f32bcc..adfbc9b 100644 --- a/workflow/workflow.nf +++ b/workflow/workflow.nf @@ -37,16 +37,16 @@ process runModelCifGenerator { val entry output: - path "${entry}-model-${params.version}.cif", emit: cif_file + path "${entry}.cif", emit: cif_file val entry, emit: entry script: """ echo "Generating model CIF for entry: ${entry}" ${params.python_cmd} run-modelcif-gen \ - -p "${params.input_dir}/${getEntryDir(entry)}/${entry}-model-${params.version}.pdb" \ + -p "${params.input_dir}/${getEntryDir(entry)}/${entry}.pdb" \ -m "${params.input_dir}/${getEntryDir(entry)}/${entry}-${params.version}.cif.json" \ - -o "${entry}-model-${params.version}.cif" + -o "${entry}.cif" """ } @@ -63,11 +63,12 @@ process runCif2Bcif { output: path "${entry}-model-${params.version}.bcif" + path "${entry}-model-${params.version}.cif" script: """ echo "Converting ${entry} CIF to BCIF" - ${params.python_cmd} run-cif2bcif -i "${cif_file}" -o "${entry}-model-${params.version}.bcif" + ${params.python_cmd} run-cif2bcif -i "${cif_file}" -o "${entry}-model-${params.version}.bcif" """ } @@ -83,16 +84,17 @@ process runDSSP { val entry output: - path "${entry}-model-${params.version}.cif", emit: cif_file + path "${entry}-model-${params.version}.cif", emit: cif_file val entry, emit: entry script: """ echo "Running DSSP on ${entry} CIF" - ${params.python_cmd} run-dssp -i "${cif_file}" -o "${entry}-model-${params.version}.cif" + ${params.python_cmd} run-dssp -i "${cif_file}" -o "${entry}-model-${params.version}.cif" """ } + params.input_dir = "/input" params.output_dir = "/output" params.input_list = "${params.input_dir}/input.txt"