Commit 69784cfb authored by fabrice's avatar fabrice
Browse files

Add max_contribution in setup config

parent 5978a311
......@@ -109,7 +109,8 @@ md_parameters_steps_cool2: 4000
iteration_n_structures: 1000
iteration_n_best_structures: 15
iteration_n_kept_structures: 0
merging_method: standard
max_contribution: 100
merging_method: standard
violation_analysis_violation_threshold: 0.5
water_refinement_solvent: water
water_refinement_n_structures: 10
......
......@@ -46,7 +46,7 @@
<merging method="standard"/>
<calibration relaxation_matrix="no" distance_cutoff="6.0" estimator="ratio_of_averages" error_estimator="distance"/>
<violation_analysis violation_tolerance="1000.0" violation_threshold="%(violation_analysis_violation_threshold)s"/>
<partial_assignment weight_threshold="1.0" max_contributions="20"/>
<partial_assignment weight_threshold="1.0" max_contributions="%(max_contribution)s"/>
<network_anchoring high_residue_threshold="4.0" enabled="no" min_residue_threshold="1.0" min_atom_threshold="0.25"/>
</iteration>
<iteration number="1" n_structures="%(iteration_n_structures)s" sort_criterion="total_energy" n_best_structures="%(iteration_n_best_structures)s" n_kept_structures="%(iteration_n_kept_structures)s">
......@@ -54,7 +54,7 @@
<merging method="standard"/>
<calibration relaxation_matrix="no" distance_cutoff="6.0" estimator="ratio_of_averages" error_estimator="distance"/>
<violation_analysis violation_tolerance="5.0" violation_threshold="%(violation_analysis_violation_threshold)s"/>
<partial_assignment weight_threshold="0.9999" max_contributions="20"/>
<partial_assignment weight_threshold="0.9999" max_contributions="%(max_contribution)s"/>
<network_anchoring high_residue_threshold="4.0" enabled="no" min_residue_threshold="1.0" min_atom_threshold="0.25"/>
</iteration>
<iteration number="2" n_structures="%(iteration_n_structures)s" sort_criterion="total_energy" n_best_structures="%(iteration_n_best_structures)s" n_kept_structures="%(iteration_n_kept_structures)s">
......@@ -62,7 +62,7 @@
<merging method="standard"/>
<calibration relaxation_matrix="no" distance_cutoff="6.0" estimator="ratio_of_averages" error_estimator="distance"/>
<violation_analysis violation_tolerance="3.0" violation_threshold="%(violation_analysis_violation_threshold)s"/>
<partial_assignment weight_threshold="0.999" max_contributions="20"/>
<partial_assignment weight_threshold="0.999" max_contributions="%(max_contribution)s"/>
<network_anchoring high_residue_threshold="4.0" enabled="no" min_residue_threshold="1.0" min_atom_threshold="0.25"/>
</iteration>
<iteration number="3" n_structures="%(iteration_n_structures)s" sort_criterion="total_energy" n_best_structures="%(iteration_n_best_structures)s" n_kept_structures="%(iteration_n_kept_structures)s">
......@@ -70,7 +70,7 @@
<merging method="standard"/>
<calibration relaxation_matrix="no" distance_cutoff="6.0" estimator="ratio_of_averages" error_estimator="distance"/>
<violation_analysis violation_tolerance="1.0" violation_threshold="%(violation_analysis_violation_threshold)s"/>
<partial_assignment weight_threshold="0.99" max_contributions="20"/>
<partial_assignment weight_threshold="0.99" max_contributions="%(max_contribution)s"/>
<network_anchoring high_residue_threshold="4.0" enabled="no" min_residue_threshold="1.0" min_atom_threshold="0.25"/>
</iteration>
<iteration number="4" n_structures="%(iteration_n_structures)s" sort_criterion="total_energy" n_best_structures="%(iteration_n_best_structures)s" n_kept_structures="%(iteration_n_kept_structures)s">
......@@ -78,7 +78,7 @@
<merging method="standard"/>
<calibration relaxation_matrix="no" distance_cutoff="6.0" estimator="ratio_of_averages" error_estimator="distance"/>
<violation_analysis violation_tolerance="1.0" violation_threshold="%(violation_analysis_violation_threshold)s"/>
<partial_assignment weight_threshold="0.98" max_contributions="20"/>
<partial_assignment weight_threshold="0.98" max_contributions="%(max_contribution)s"/>
<network_anchoring high_residue_threshold="4.0" enabled="no" min_residue_threshold="1.0" min_atom_threshold="0.25"/>
</iteration>
<iteration number="5" n_structures="%(iteration_n_structures)s" sort_criterion="total_energy" n_best_structures="%(iteration_n_best_structures)s" n_kept_structures="%(iteration_n_kept_structures)s">
......@@ -86,7 +86,7 @@
<merging method="standard"/>
<calibration relaxation_matrix="no" distance_cutoff="6.0" estimator="ratio_of_averages" error_estimator="distance"/>
<violation_analysis violation_tolerance="1.0" violation_threshold="%(violation_analysis_violation_threshold)s"/>
<partial_assignment weight_threshold="0.96" max_contributions="20"/>
<partial_assignment weight_threshold="0.96" max_contributions="%(max_contribution)s"/>
<network_anchoring high_residue_threshold="4.0" enabled="no" min_residue_threshold="1.0" min_atom_threshold="0.25"/>
</iteration>
<iteration number="6" n_structures="%(iteration_n_structures)s" sort_criterion="total_energy" n_best_structures="%(iteration_n_best_structures)s" n_kept_structures="%(iteration_n_kept_structures)s">
......@@ -94,7 +94,7 @@
<merging method="standard"/>
<calibration relaxation_matrix="no" distance_cutoff="6.0" estimator="ratio_of_averages" error_estimator="distance"/>
<violation_analysis violation_tolerance="0.1" violation_threshold="%(violation_analysis_violation_threshold)s"/>
<partial_assignment weight_threshold="0.93" max_contributions="20"/>
<partial_assignment weight_threshold="0.93" max_contributions="%(max_contribution)s"/>
<network_anchoring high_residue_threshold="4.0" enabled="no" min_residue_threshold="1.0" min_atom_threshold="0.25"/>
</iteration>
<iteration number="7" n_structures="%(iteration_n_structures)s" sort_criterion="total_energy" n_best_structures="%(iteration_n_best_structures)s" n_kept_structures="%(iteration_n_kept_structures)s">
......@@ -102,7 +102,7 @@
<merging method="standard"/>
<calibration relaxation_matrix="no" distance_cutoff="6.0" estimator="ratio_of_averages" error_estimator="distance"/>
<violation_analysis violation_tolerance="0.1" violation_threshold="%(violation_analysis_violation_threshold)s"/>
<partial_assignment weight_threshold="0.9" max_contributions="20"/>
<partial_assignment weight_threshold="0.9" max_contributions="%(max_contribution)s"/>
<network_anchoring high_residue_threshold="4.0" enabled="no" min_residue_threshold="1.0" min_atom_threshold="0.25"/>
</iteration>
<iteration number="8" n_structures="%(iteration_n_structures)s" sort_criterion="total_energy" n_best_structures="%(iteration_n_best_structures)s" n_kept_structures="%(iteration_n_kept_structures)s">
......@@ -110,7 +110,7 @@
<merging method="%(merging_method)s"/>
<calibration relaxation_matrix="no" distance_cutoff="6.0" estimator="ratio_of_averages" error_estimator="distance"/>
<violation_analysis violation_tolerance="0.1" violation_threshold="%(violation_analysis_violation_threshold)s"/>
<partial_assignment weight_threshold="0.8" max_contributions="20"/>
<partial_assignment weight_threshold="0.8" max_contributions="%(max_contribution)s"/>
<network_anchoring high_residue_threshold="4.0" enabled="no" min_residue_threshold="1.0" min_atom_threshold="0.25"/>
</iteration>
<water_refinement solvent="%(water_refinement_solvent)s" n_structures="%(water_refinement_n_structures)s" enabled="%(water_refinement_enabled)s" write_solvent_molecules="%(water_refinement_write_solvent_molecules)s"/>
......
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