diff --git a/ariaec/commands.pyc b/ariaec/commands.pyc index 7d69d747f07668206011e9deb6608742e0d4899c..a1d6a3e552a4c754b39af3e1823b2a7dcf6da480 100644 Binary files a/ariaec/commands.pyc and b/ariaec/commands.pyc differ diff --git a/ariaec/conf/aria_ec.ini b/ariaec/conf/aria_ec.ini index 63363c5e1b25fdc97bf607a287386d041180ad34..a2f94a20e1af88982c5de1e09288870fb550c58b 100644 --- a/ariaec/conf/aria_ec.ini +++ b/ariaec/conf/aria_ec.ini @@ -151,6 +151,7 @@ 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 +viol_sigma_mode: fix 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 diff --git a/ariaec/econverter.pyc b/ariaec/econverter.pyc index e78859efeab12cc7fe43b569e48161a44514f0c7..70122d52b075f27faae317728d252c07bdf84658 100644 Binary files a/ariaec/econverter.pyc and b/ariaec/econverter.pyc differ diff --git a/ariaec/protein.pyc b/ariaec/protein.pyc index f956164d2c46ab8fdb6ffeeb06a7e24790fdd89c..6dbaa81944f2a451217af8954f7d7a8d50136ff3 100644 Binary files a/ariaec/protein.pyc and b/ariaec/protein.pyc differ diff --git a/ariaec/templates/aria_project_v2.3.0.xml b/ariaec/templates/aria_project_v2.3.0.xml index 8015ce770e3e7c3df42bbbaf3481e2866e6f5543..40db98c78778d4ff36f4f24c92fc17c9a4fa3478 100644 --- a/ariaec/templates/aria_project_v2.3.0.xml +++ b/ariaec/templates/aria_project_v2.3.0.xml @@ -46,7 +46,7 @@ <assignment/> <merging method="${merging_method}"/> <calibration relaxation_matrix="${calib_relaxation_matrix}" distance_cutoff="${calib_distance_cutoff}" estimator="${calib_estimator}" error_estimator="${calib_error_estimator}"/> - <violation_analysis violation_tolerance="${viol_violation_tolerance[iter]}" violation_threshold="${viol_violation_threshold}"/> + <violation_analysis violation_tolerance="${viol_violation_tolerance[iter]}" violation_threshold="${viol_violation_threshold}" sigma_mode="${viol_sigma_mode}"/> <partial_assignment weight_threshold="${partassign_weight_threshold[iter]}" max_contributions="${partassign_max_contributions}"/> <network_anchoring high_residue_threshold="${netanch_high_residue_threshold}" enabled="${netanch_enabled}" min_residue_threshold="${netanch_min_residue_threshold}" min_atom_threshold="${netanch_min_atom_threshold}"/> </iteration> diff --git a/ariaec/templates/aria_project_v2.3.2.xml b/ariaec/templates/aria_project_v2.3.2.xml index ef7e46141099c54463a72c9a9e50f57088188e48..1b60868cb099295d2a4c0e81217eae091ef55a27 100644 --- a/ariaec/templates/aria_project_v2.3.2.xml +++ b/ariaec/templates/aria_project_v2.3.2.xml @@ -47,7 +47,7 @@ <assignment/> <merging method="${merging_method}"/> <calibration relaxation_matrix="${calib_relaxation_matrix}" distance_cutoff="${calib_distance_cutoff}" estimator="${calib_estimator}" error_estimator="${calib_error_estimator}"/> - <violation_analysis violation_tolerance="${viol_violation_tolerance[iter]}" violation_threshold="${viol_violation_threshold}"/> + <violation_analysis violation_tolerance="${viol_violation_tolerance[iter]}" violation_threshold="${viol_violation_threshold}" sigma_mode="${viol_sigma_mode}"/> <partial_assignment weight_threshold="${partassign_weight_threshold[iter]}" max_contributions="${partassign_max_contributions}" exponent="${partassign_exponent}"/> <network_anchoring high_residue_threshold="${netanch_high_residue_threshold}" enabled="${netanch_enabled}" min_residue_threshold="${netanch_min_residue_threshold}" min_atom_threshold="${netanch_min_atom_threshold}"/> </iteration>