Commit dfc86f60 authored by Fabrice  ALLAIN's avatar Fabrice ALLAIN

Merge branch '38-multiple-clustering-parameters' into 'master'

feat: close issue #38

Closes #38

See merge request bis-aria/ariaec!15
parents a2b16848 e192cd91
......@@ -20,7 +20,7 @@ interupperbounds_pdbstat:
intralowerbounds_pdbstat:
intratarget_pdbstat:
intraupperbounds_pdbstat:
ariaproject_template: 2.3.7
ariaproject_template: 2.3.8
procheck_executable:
prosa_executable:
whatif_executable:
......@@ -199,7 +199,7 @@ 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_enabled: yes
water_refinement_write_solvent_molecules: no
structures_analysis_enabled: yes
procheck_executable:
......@@ -236,7 +236,7 @@ netanch_high_residue_threshold: 4.0
netanch_enabled: no
netanch_min_residue_threshold: 1.0
netanch_min_atom_threshold: 0.25
clustering_enabled: no
clustering_enabled: yes,yes,yes,yes,yes,yes,yes,yes,yes
clustering_mask: CA
clustering_nclusters: 2
clustering_method: kmeans
......
......@@ -66,8 +66,11 @@
<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}"/>
% if
% if clustering_enabled in ("yes", "no"):
<clustering enabled="${clustering_enabled}" mask="${clustering_mask}" n_clusters="${clustering_nclusters}" method="${clustering_method}"/>
% else:
<clustering enabled="${clustering_enabled[iter]}" mask="${clustering_mask}" n_clusters="${clustering_nclusters}" method="${clustering_method}"/>
% endif
</iteration>
% endfor
<water_refinement solvent="${water_refinement_solvent}" n_structures="${water_refinement_n_structures}" enabled="${water_refinement_enabled}" write_solvent_molecules="${water_refinement_write_solvent_molecules}"/>
......
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