config.ini 14.3 KB
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[main]
; ------------------------- Main parameters ---------------------------------- #
; Leave these fields empty in order to use default files
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; ariaproject_template          : For backward compatibility with different
;                                 versions of ARIA since there is several
;                                 differences between aria templates.This package
;                                 can switch between 6 version actually:
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;                                   - 2.3.0 with ramachandran potential tag
;                                   - 2.3.2 with exponent tag
;                                   - 2.3.3 with clustering tag
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;                                   - 2.3.4 with scoring tag
;                                   - 2.3.5 with avg_exponent field in ambiguous
;                                   restraint tag
;                                   - 2.3.6 with method field in clustering tag
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ss_dist_file:
scsc_min_file:
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interlowerbounds_pdbstat:
intertarget_pdbstat:
interupperbounds_pdbstat:
intralowerbounds_pdbstat:
intratarget_pdbstat:
intraupperbounds_pdbstat:
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ariaproject_template:                       2.3.6
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procheck_executable:
prosa_executable:
whatif_executable:
clashlist_executable:

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[contactdef]
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; Contact definition section used to define maplot from pdb file.
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; Decrease this threshold if using other cutoff (e.g. 5.0)
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default_cutoff:                             8.0
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; Add contact cutoff folowwing the syntax all, atm1_atm2 or sc_sc for side chains
;all:
;ca_ca:
;cb_cb:
;sc_sc:
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bool
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[setup]
; ------------------------------ TBL parameters ------------------------------ #
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; longrange_hb                  : True, False [False]
;                                 use long range hbond restraints. If there is
;                                 no hbond map given, use the naive method from
;                                 METAPSICOV (Take the top nf_longrange_hb * seq
;                                 length predicted contacts from the contactlist
;                                 and set those who are in a beta sheet as hb
; nf_longrange_hb               : Float [0.1]
;                                 Number hbond generated = nf * seq length
; longrange_hbtype              : main, all [main]
;                                 Consider short range hbond only as main chain
;                                 hydrogen bond or for all donor/acceptor
; hb_dminus/dplus               : Float [0.0, 0.5]
;                                 distance bound in tbl restraints
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longrange_hb:                               False
nf_longrange_hb:                            0.1
longrange_hbtype:                           main
hb_dminus:                                  0.0
hb_dplus:                                   0.5
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; ---------------------- Distance restraint parameters ----------------------- #
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; native_reliable               : True, False [False]
;                                 Define native contact map as reliable in aria
;                                 iterative protocol. Those contacts will not be
;                                 filtered.
; evfold_weight                 : True, False [False]
;                                 use EVFold weight -> 10/i (i:contact rank) for
;                                 contact map derived distance restraints in
;                                 aria protocol
; neighborhood_contact          : True, False [False]
;                                 Generate restraints for neighbors foreach
;                                 contact in the contact map
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; atom_groups                   : all, heavy, min [min]
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;                                 use all, heavy atms or from a minimized
;                                 list (CA, CB, SC) for contribution list for
;                                 each distance restraint
; contributions_type            : same, allvsall, onevsall [same]
;                                 By default contributions list will be a
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;                                 simple list between atoms of the same type
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;                                 (CA-CA, CB-CB, ...). Otherwise, compute
;                                 pairwise product between contribution
;                                 lists of the 2 residues (onevsall and
;                                 allvsall). In the case of ADR, onevsall will
;                                 generate one ADR for all contribution pairs
;                                 between an atom of the first residue against
;                                 all the other atoms in the second residue
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; distance_type                 : fixed, pdbstat, distfile [fixed]
;                                 Define distance use for target distance. By
;                                 default the target distance is fixed by
;                                 parameters listed below. Otherwise a distance
;                                 map derived from pdb distance distribution
;                                 (not yet implemented) or given by the user can
;                                 be used.
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; pdbdistance_level             : ss, res,
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; groupby_method                : mean, min, deff [min]
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;                                 If a distance map is used for setting distance
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;                                 target, define if we use min, mean or deff
;                                 distance on all the possible values.
; ambiguous_distance_restraint  : True, False [False]
;                                 Generate Ambiguous Distance Restraints.
;                                 Otherwise, each distance restraints will have
;                                 only one contribution (unambiguous distance
;                                 restraints)
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native_reliable:                            False
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evfold_weight:                              False
neighborhood_contact:                       False
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atom_groups:                                min
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contributions_type:                         same
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distance_type:                              fixed
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groupby_method:                             min
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deffpow:                                    6
pdbdistance_level:                          ss
ambiguous_distance_restraint:               False
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; Parameters below used only when distance_type is set to "fixed"
restraint_distance:                         2.5
lower_bound:                                1.0
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def_upper_bound:                            5.0
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; Specific tresholds only for unambig restraints
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ca_upper_bound:                             7.0
cb_upper_bound:                             7.0
; ---------------------------- Filter parameters ----------------------------- #
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; n_factor      : float [1.0]
;                 Factor used for selection of contacts according to their score
;                 (n * n_factor with n as sequence length)
; contactfilter : all or combination of pos, cons, cys, ssclash separated by "+"
;                 character [pos]
;                 If empty, use only position filter (avoid short range
;                 restraints)
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n_factor:                                   1.0
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contactfilter:                              all
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; conservation_treshold :   Float [95]
;                           Remove contact with highly conservated residues
; position_treshold     :   Int [5]
;                           Remove short range contacts
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conservation_treshold:                      95
position_treshold:                          5
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; seed          : If no scoremap to select top n contacts, choose a subset wit
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;                 random.sample method. For reproductibility, the seed used for
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;                 the sampling is provided here
seed:                                       89764443
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; net_deconv    : use network deconvolution to filter contact map
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; nd_beta       : eigenvalue scaling parameter for network deconvolution.
;                 Corresponding to propagation of indirect effects over
;                 longer indirect paths.
; nd_alpha      : Network density parameter corresponding to the use of the
;                 full mutual information and direct information matrices
net_deconv:                                 False
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nd_beta:                                    0.99
nd_alpha:                                   1.0
; --------------------------- ARIA XML parameters ---------------------------- #
runid:                                      1
cpus:                                       100
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host_command:                               "sbatch -t 02:00:00"
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host_executable:
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temp_root:                                  examples/tmp
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parameter_definition:                       automatic
ss_dist_format:                             tbl
ss_dist_enabled:                            yes
ss_dist_add_to_network:                     no
ss_dist_calibrate:                          no
ss_dist_run_network_anchoring:              no
ss_dist_filter_contributions:               no
dist_format:                                xml
dist_enabled:                               yes
dist_add_to_network:                        no
dist_calibrate:                             no
dist_run_network_anchoring:                 no
dist_filter_contributions:                  yes
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dist_avg_exponent:                          6
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cns_executable:
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cns_keep_output:                            no
unambiguous_restraints_k_cool1_initial:     10.0
unambiguous_restraints_k_cool1_final:       50.0
unambiguous_restraints_k_cool2:             50.0
hbond_restraints_k_cool1_initial:           10.0
hbond_restraints_k_cool1_final:             50.0
hbond_restraints_k_cool2:                   50.0
dihedral_restraints_k_cool1:                25.0
dihedral_restraints_k_cool2:                200.0
logharmonic_potential_enabled:              no
logharmonic_potential_use_auto_weight:      no
logharmonic_potential_weight_unambig:       25.0
logharmonic_potential_weight_ambig:         10.0
logharmonic_potential_weight_hbond:         25.0
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rama_potential_enabled:                     yes
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hbdb_potential_enabled:                     no
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scoring_method:                             standard
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md_parameters_random_seed:                  89764443
md_parameters_steps_high:                   10000
md_parameters_steps_cool1:                  5000
md_parameters_steps_cool2:                  4000
water_refinement_solvent:                   water
water_refinement_n_structures:              10
water_refinement_enabled:                   no
water_refinement_write_solvent_molecules:   no
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procheck_executable:
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procheck_enabled:                           yes
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prosa_executable:
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prosa_enabled:                              yes
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whatif_executable:
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whatif_enabled:                             yes
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clashlist_executable:
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clahlist_enabled:                           no
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pickle_output:                              no
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; --------------------------- Iteration parameters --------------------------- #
; /!\ Parameters below can be formatted as a list if we want different values
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; foreach iteration. Actually, only 2 parameters can be set with different
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; values for each iterations (violation tolerance and partial assignment weight
; treshold)
iterations:                                 8
iteration_n_structures:                     100
iteration_sort_criterion:                   total_energy
iteration_n_best_structures:                15
iteration_n_kept_structures:                0
merging_method:                             standard
calib_relaxation_matrix:                    no
calib_distance_cutoff:                      6.0
calib_estimator:                            ratio_of_averages
calib_error_estimator:                      distance
viol_violation_tolerance:                   1000.0,5.0,3.0,1.0,1.0,1.0,0.1,0.1,0.1
viol_violation_threshold:                   0.5
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viol_sigma_mode:                            fix
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partassign_weight_threshold:                1.0,0.9999,0.999,0.99,0.98,0.96,0.93,0.9,0.8
partassign_max_contributions:               1000
partassign_exponent:                        6
netanch_high_residue_threshold:             4.0
netanch_enabled:                            no
netanch_min_residue_threshold:              1.0
netanch_min_atom_threshold:                 0.25
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clustering_enabled:                         no
clustering_mask:                            CA
clustering_nclusters:                       2
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clustering_method:                          kmeans
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[maplot]
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; -------------------------- Contactmap parameters --------------------------- #
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; Report settings
; n_factors:            Number of EC tested: n * n_factor (n: sequence length)
n_factors:                                  0.1,0.2,0.3,0.4,0.5,0.6,0.7,0.8,0.9,1.0,1.5,2.0
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; Plot settings
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save_fig:                                   True
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heatmap_linewidths:                         0.0
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size_fig:                                   10
plot_ext:                                   pdf
plot_dpi:                                   200
alpha:                                      1.0

[bbconv]
; -------------------------- bbconverter parameters -------------------------- #
couplingmatrix:
start:
end:
outputprefix:
PSIPREDfile:
diversityvalue:
L:

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[pdbqual]
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trash_directory:                            /tmp
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prosa:                                      False
skip_prefix:                                fitted
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csh_executable:                             csh
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[pdbdist]
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; ----------------------- PDB distribution parameters ------------------------ #
; contact_cutoff:                           float [4.5]
;                                           Cutoff used to search neighbor atoms
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; dssp_exec:                                path
;                                           Path of DSSP executable
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contact_cutoff:                             4.5
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dssp_exec:                                  /c6/shared/bin/dssp
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download_pdbs:                              True
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obsolete_directory:                         /tmp/obsolete
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remove_pdbs:                                False
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pair_list:                                  min
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[pdbstat]
; mode:                                     simple [simple]
;       Extract minimal distance, mean of minimal mode, maximal distance from
;       distance distribution to define bounds in serialized dictionaries
; groups:                                   {ss,res,atm} [ss+res+atm]
;       Group levels in serialized dictionaries
mode:                                       simple
groups:                                     ss+atm+res
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sample_minsize:                             20
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[analysis]
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atmask:                                     CA
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violation_treshold:                         0.5
nbest_structures:                           15
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sort_criterion:                             total_energy