usage: ample [-h] [-config_file CONFIG_FILE] [-nproc NPROC]
[-work_dir WORK_DIR] [-alignment_file ALIGNMENT_FILE]
[-allow_his_tag True/False] [-blast_dir BLAST_DIR]
[-classic_mode True/False] [-ccp4i2_xml CCP4I2_XML]
[-devel_mode devel_mode] [-dry_run True/False]
[-early_terminate True/False] [-ensembles ENSEMBLES]
[-fasta FASTA]
[-fast_protein_cluster_exe FAST_PROTEIN_CLUSTER_EXE]
[-F flag for F] [-FREE flag for FREE] [-ideal_helices True/False]
[-improve_template improve_template] [-make_models True/False]
[-max_array_jobs MAX_ARRAY_JOBS] [-missing_domain True/False]
[-models models] [-mr_sequence MR_SEQUENCE] [-mtz MTZ in]
[-name job_name] [-native_pdb native_pdb]
[-native_mtz native_pdb] [-nmr_model_in nmr_model_in]
[-nmr_process NMR_PROCESS] [-nmr_remodel True/False]
[-nmr_remodel_fasta NMR_REMODEL_FASTA] [-purge True/False]
[-psipred_ss2 PSIPRED_FILE] [-quick_mode True/False]
[-restart_pkl RESTART_PKL] [-run_dir run_directory]
[-rvapi_document RVAPI_DOCUMENT] [-scwrl_exe path to scwrl]
[-show_gui True/False] [-single_model SINGLE_MODEL]
[-sf_cif SF_CIF] [-SIGF SIGF] [-top_model_only True/False]
[--version] [-webserver_uri WEBSERVER_URI]
-config_file | user configuration file |
-nproc | Number of processors [1]. For local, serial runs the jobs will be split across nproc processors. For cluster submission, this should be the number of processors on a node. |
-work_dir | Path to the directory where the job will run (will be created if it doesn’t exist) |
-alignment_file | |
Alignment file in fasta format. For homologues the first line of each sequence must be the pdb file name | |
-allow_his_tag | Allow HIS tags in the input sequence |
-blast_dir | Directory where ncbi blast is installed (binaries in expected in bin subdirectory) |
-classic_mode | Preset options to run the original AMPLE clustering/truncation options (1 cluster, 3 subclustering radii, 3 sidechains) |
-ccp4i2_xml | Path to CCP4I2 XML file - if not None indicates we are running under CCP4I2 |
-devel_mode | Preset options to run in development mode - takes longer |
-dry_run | Check if input files and supplied options are valid. |
-early_terminate | |
Stop the run as soon as a success has been found. | |
-ensembles | Path to directory containing existing ensembles |
-fasta | protein fasta file. (required) |
-fast_protein_cluster_exe | |
path to fast_protein_cluster executable | |
-F | Flag for F column in the MTZ file |
-FREE | Flag for FREE column in the MTZ file |
-ideal_helices | Use ideal polyalanine helices to solve structure (8 helices: from 5-40 residues) |
-improve_template | |
Path to a template to improve - NMR, homolog | |
-make_models | run rosetta modeling, set to False to import pre-made models (required if making models locally default True) |
-max_array_jobs | |
Maximum number of array jobs to run | |
-missing_domain | |
Modelling a missing domain - requires domain_all_chains_pdb argument | |
-models | Path to a folder of PDB decoys, or a tarred and gzipped/bziped, or zipped collection of decoys |
-mr_sequence | sequence file for crystal content (if different from what’s given by -fasta) |
-mtz | The MTZ file with the reflection data. |
-name | 4-letter identifier for job [ampl] |
-native_pdb | Path to the crystal structure PDB for benchmarking. |
-native_mtz | Path to the native MTZ containing FC and PHIC calculated phases for benchmarking. |
-nmr_model_in | PDB with NMR models |
-nmr_process | number of times to process the NMR models |
-nmr_remodel | Remodel the NMR structures |
-nmr_remodel_fasta | |
The FASTA sequence to be used for remodelling the NMR ensemble if different from the default FASTA sequence | |
-purge | Delete all intermediate files and failed MRBUMP results |
-psipred_ss2 | Psipred secondary structure prediction file |
-quick_mode | Preset options to run quickly, but less thoroughly |
-restart_pkl | Rerun a job using the pickled ample dictionary |
-run_dir | Directory where the AMPLE work directory will be created [current dir] |
-rvapi_document | |
Path to an existing rvapi document (for running under jscofe) | |
-scwrl_exe | Path to Scwrl4 executable |
-show_gui | Pop up and display a stand-alone GUI |
-single_model | Single structure model to be used to create ensembles |
-sf_cif | Path to a structure factor CIF file (instead of MTZ file) |
-SIGF | Flag for SIGF column in the MTZ file |
-top_model_only | |
Only process the top model in each ensemble | |
--version | show program’s version number and exit |
-webserver_uri | URI of the webserver directory - also indicates we are running as a webserver |
usage: ample [-h] [-submit_array True/False] [-submit_cluster True/False]
[-submit_max_array SUBMIT_MAX_ARRAY]
[-submit_num_array_jobs SUBMIT_NUM_ARRAY_JOBS]
[-submit_pe_lsf SUBMIT_PE_LSF] [-submit_pe_sge SUBMIT_PE_SGE]
[-submit_queue SUBMIT_QUEUE] [-submit_qtype SUBMIT_QTYPE]
-submit_array | Submit SGE jobs as array jobs |
-submit_cluster | |
Submit jobs to a cluster - need to set -submit_qtype flag to specify the batch queue system. | |
-submit_max_array | |
The maximum number of jobs to run concurrently with SGE array job submission | |
-submit_num_array_jobs | |
The number of jobs to run concurrently with SGE array job submission | |
-submit_pe_lsf | Cluster submission: string to set number of processors for LSF queueing system |
-submit_pe_sge | Cluster submission: string to set number of processors for SGE queueing system |
-submit_queue | The queue to submit to on the cluster. |
-submit_qtype | Cluster submission queue type - currently support SGE and LSF |
usage: ample [-h] [-bbcontacts_file BBCONTACTS_FILE]
[-bbcontacts_format BBCONTACTS_FORMAT]
[-contact_file CONTACT_FILE] [-contact_format CONTACT_FORMAT]
[-disulfide_constraints_file DISULFIDE_CONSTRAINTS_FILE]
[-distance_to_neighbour DISTANCE_TO_NEIGHBOUR]
[-energy_function ENERGY_FUNCTION] [-native_cutoff NATIVE_CUTOFF]
[--no-contact-prediction] [-restraints_factor RESTRAINTS_FACTOR]
[-restraints_file RESTRAINTS_FILE]
[-restraints_weight RESTRAINTS_WEIGHT]
[-subselect_mode SUBSELECT_MODE]
-bbcontacts_file | |
Additional bbcontacts file. Requires normal contactfile | |
-bbcontacts_format | |
Residue contact file format. For available formats refer to the AMPLE documentation | |
-contact_file | Residue contact file |
-contact_format | |
Residue contact file format. For available formats refer to the AMPLE documentation | |
-disulfide_constraints_file | |
Disulfide residue constraints for ab initio modelling | |
-distance_to_neighbour | |
Min. distance between residue pairs for contact (default=5) | |
-energy_function | |
Rosetta energy function for contact restraint conversion (default=FADE) | |
-native_cutoff | Distance cutoff for reference contacts in native structure (default=8A) |
--no-contact-prediction | |
Do not predict contacts Default: False | |
-restraints_factor | |
Factor (* Sequence length) determining number of contact restraints to use (default=1.0) | |
-restraints_file | |
Residue restraints for ab initio modelling | |
-restraints_weight | |
Additional energy weighting of restraints in Rosetta | |
-subselect_mode | |
Long-range decoy satisfaction subselection mode - one of [linear | scaled | cutoff] |
usage: ample [-h] [-all_atom True/False] [-frags_3mers FRAGS_3MERS]
[-frags_9mers FRAGS_9MERS] [-make_frags True/False]
[-nmodels number of models] [-nr nr]
[-rg_reweight radius of gyration reweight]
[-rosetta_AbinitioRelax ROSETTA_ABINITIORELAX]
[-ROSETTA_cluster ROSETTA_CLUSTER] [-rosetta_db ROSETTA_DB]
[-rosetta_dir ROSETTA_DIR]
[-rosetta_fragments_exe ROSETTA_FRAGMENTS_EXE]
[-rosetta_version ROSETTA_VERSION] [-transmembrane True/False]
[-transmembrane_old True/False]
[-transmembrane_octopusfile TRANSMEMBRANE_OCTOPUSFILE]
[-transmembrane_spanfile TRANSMEMBRANE_SPANFILE]
[-transmembrane_lipofile TRANSMEMBRANE_LIPOFILE]
[-use_homs True/False]
-all_atom | Do all-atom Rosetta modelling (adds “-return_full_atom true” to rosetta arguments |
-frags_3mers | Path to file with pre-existing Rosetta 3mer fragments |
-frags_9mers | Path to file with pre-existing Rosetta 3mer fragments |
-make_frags | set True to generate Rosetta 3mers and 9mers locally, False to import fragments |
-nmodels | number of models to make (default: 1000) Default: 1000 |
-nr | Path to the NR non-redundant sequence database |
-rg_reweight | Set the Rosetta -rg_reweight flag to specify the radius of gyration reweight. |
-rosetta_AbinitioRelax | |
Path to Rosetta AbinitioRelax executable | |
-ROSETTA_cluster | |
location of rosetta cluster | |
-rosetta_db | Path to the Rosetta database directory |
-rosetta_dir | The Rosetta install directory |
-rosetta_fragments_exe | |
Location of the Rosetta make_fragments.pl script | |
-rosetta_version | |
The version number of Rosetta | |
-transmembrane | Do Rosetta modelling for transmembrane proteins (Ovchinnikov protocol) |
-transmembrane_old | |
Do Rosetta modelling for transmembrane proteins (Yarov-Yarovoy protocol) | |
-transmembrane_octopusfile | |
Octopus transmembrane topology predicition file | |
-transmembrane_spanfile | |
Span file for modelling transmembrane proteins | |
-transmembrane_lipofile | |
Lips4 file for modelling transmembrane proteins | |
-use_homs | Select ROSETTA fragments from homologous models |
usage: ample [-h] [-cluster_dir CLUSTER_DIR] [-cluster_method CLUSTER_METHOD]
[-ensembler_timeout ENSEMBLER_TIMEOUT] [-gesamt_exe gesamt_exe]
[-homologs True/False] [-homolog_aligner homolog_aligner]
[-ensemble_max_models ENSEMBLE_MAX_MODELS]
[-maxcluster_exe MAXCLUSTER_EXE] [-mustang_exe mustang_exe]
[-num_clusters NUM_CLUSTERS] [-percent percent_truncation]
[-score_matrix SCORE_MATRIX]
[-score_matrix_file_list SCORE_MATRIX_FILE_LIST]
[-side_chain_treatments SIDE_CHAIN_TREATMENTS [SIDE_CHAIN_TREATMENTS ...]]
[-spicker_exe SPICKER_EXE]
[-subcluster_radius_thresholds SUBCLUSTER_RADIUS_THRESHOLDS [SUBCLUSTER_RADIUS_THRESHOLDS ...]]
[-subcluster_program SUBCLUSTER_PROGRAM]
[-theseus_exe Theseus exe required] [-thin_clusters True/False]
[-truncation_method TRUNCATION_METHOD]
[-truncation_pruning TRUNCATION_PRUNING]
[-truncation_scorefile TRUNCATION_SCOREFILE]
[-truncation_scorefile_header TRUNCATION_SCOREFILE_HEADER [TRUNCATION_SCOREFILE_HEADER ...]]
-cluster_dir | Path to directory of pre-clustered models to import |
-cluster_method | |
How to cluster the models for ensembling (spicker|fast_protein_cluster | |
-ensembler_timeout | |
Time in seconds before timing out ensembling | |
-gesamt_exe | Path to the gesamt executable |
-homologs | Generate ensembles from homologs models (requires -alignment_file) |
-homolog_aligner | |
Program to use for structural alignment of homologs (gesamt|mustang) | |
-ensemble_max_models | |
Maximum number of models permitted in an ensemble | |
-maxcluster_exe | |
Path to Maxcluster executable | |
-mustang_exe | Path to the mustang executable |
-num_clusters | The number of Spicker clusters of the original decoys that will be sampled [1] |
-percent | percent interval for truncation |
-score_matrix | Path to score matrix for spicker |
-score_matrix_file_list | |
File with list of ordered model names for the score_matrix | |
-side_chain_treatments | |
The side chain treatments to use. Default: [‘polyala’] | |
-spicker_exe | Path to spicker executable |
-subcluster_radius_thresholds | |
The radii to use for subclustering the truncated ensembles | |
-subcluster_program | |
Program for subclustering models [maxcluster] | |
-theseus_exe | Path to theseus executable |
-thin_clusters | Create ensembles from 10 clusters with 1 + 3A subclustering and polyAlanine sidechains |
-truncation_method | |
How to truncate the models for ensembling percent|thresh|focussed|scores | |
-truncation_pruning | |
Whether to remove isolated residues (single) | |
-truncation_scorefile | |
CSV file containing per residue scores - COLUMN ONE MUST BE RESIDUE INDEX STARTING FROM 1 | |
-truncation_scorefile_header | |
column headers to be used to create ensembles |
usage: ample [-h] [-arpwarp_cycles ARPWARP_CYCLES]
[-buccaneer_cycles BUCCANEER_CYCLES] [-do_mr True/False]
[-domain_all_chains_pdb DOMAIN_ALL_CHAINS_PDB]
[-domain_termini_distance DOMAIN_TERMINI_DISTANCE]
[-molrep_only True/False] [-mrbump_dir MRBUMP_DIR]
[-mr_keys MR_KEYS [MR_KEYS ...]] [-mr_sg_all True/False]
[-nmasu NMASU] [-phaser_kill phaser_kill]
[-phaser_only True/False] [-phaser_rms phaser_rms]
[-refine_rebuild_arpwarp True/False]
[-refine_rebuild_buccaneer True/False]
[-shelx_cycles SHELX_CYCLES]
[-shelxe_exe path to shelxe executable]
[-shelxe_rebuild True/False] [-shelxe_rebuild_arpwarp True/False]
[-shelxe_rebuild_buccaneer True/False] [-use_scwrl True/False]
[-use_shelxe True/False]
-arpwarp_cycles | |
The number of ArpWarp cycles to run | |
-buccaneer_cycles | |
The number of Bucanner rebuilding cycles to run | |
-do_mr | Run or skip the Molecular Replacement step |
-domain_all_chains_pdb | |
Fixed input to mr bump | |
-domain_termini_distance | |
distance between termini for insert domains | |
-molrep_only | Only use Molrep for Molecular Replacement step in MRBUMP |
-mrbump_dir | Path to a directory of MRBUMP jobs (see restart_pkl) |
-mr_keys | Additional keywords for MRBUMP - are passed through without editing |
-mr_sg_all | Try all possible space groups in PHASER Molecular Replacement step in MRBUMP |
-nmasu | Manually specify the number of molecules in the asymmetric unit - sets the NMASu MRBUMP flag |
-phaser_kill | Time in minutes after which phaser will be killed (0 to leave running) |
-phaser_only | Only use Phaser for Molecular Replacement step in MRBUMP |
-phaser_rms | RMS value for phaser |
-refine_rebuild_arpwarp | |
True to use ARPWARP to rebuild the REFMAC-refined MR result. | |
-refine_rebuild_buccaneer | |
True to use Buccaneer to rebuild the REFMAC-refined MR result. | |
-shelx_cycles | The number of shelx cycles to run when rebuilding. |
-shelxe_exe | Path to the shelxe executable |
-shelxe_rebuild | |
Rebuild shelxe traced pdb with buccaneer and arpwarp | |
-shelxe_rebuild_arpwarp | |
Rebuild shelxe traced pdb with arpwarp | |
-shelxe_rebuild_buccaneer | |
Rebuild shelxe traced pdb with buccaneer | |
-use_scwrl | Remodel sidechains of the decoy models using Scwrl4 |
-use_shelxe | True to use shelxe |