Find more reliable dihedral angle target value by testing anti-clockw…

…ise and clockwise means (i.e. lower_linear_limit: -340, lower_limit: -320, upper_limit: 20, upper_linear_limit: 40) (8c7a)
wwPDB · Mar 29, 2024 · bbc2d8b · bbc2d8b
1 parent 1487ac7
commit bbc2d8b
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diff --git a/wwpdb/utils/nmr/NmrDpUtility.py b/wwpdb/utils/nmr/NmrDpUtility.py
@@ -38818,6 +38818,7 @@ def __calculateStatsOfDihedralRestraint(self, file_list_id, lp_data, conflict_id
                     upper_limit = None
 
                 data_type = row[angle_type_name]
+
                 if data_type == 'PPA':
                     continue
 

diff --git a/wwpdb/utils/nmr/NmrVrptUtility.py b/wwpdb/utils/nmr/NmrVrptUtility.py
@@ -308,6 +308,12 @@ def angle_target_values(target_value, target_value_uncertainty,
                     target_value_vote_clock += 1
 
             if target_value_vote_aclock + target_value_vote_clock == 0 or target_value_vote_aclock * target_value_vote_clock != 0:
+                if angle_diff(upper_bound, target_value_aclock) > angle_diff(upper_bound, target_value_clock)\
+                   and angle_diff(lower_bound, target_value_aclock) > angle_diff(lower_bound, target_value_clock):
+                    return target_value_aclock, lower_bound, upper_bound
+                if angle_diff(upper_bound, target_value_clock) > angle_diff(upper_bound, target_value_aclock)\
+                   and angle_diff(lower_bound, target_value_clock) > angle_diff(lower_bound, target_value_aclock):
+                    return target_value_clock, lower_bound, upper_bound
                 return None, lower_bound, upper_bound
 
             target_value = target_value_aclock if target_value_vote_aclock > target_value_vote_clock else target_value_clock