Adjust order of MR reparsing requiests (6zbi)

wwPDB · Jun 20, 2024 · 1857bad · 1857bad
1 parent 6e1940b
commit 1857bad
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Showing 4 changed files with 38 additions and 0 deletions.
diff --git a/wwpdb/utils/nmr/mr/CharmmMRParserListener.py b/wwpdb/utils/nmr/mr/CharmmMRParserListener.py
@@ -798,6 +798,15 @@ def exitCharmm_mr(self, ctx: CharmmMRParser.Charmm_mrContext):  # pylint: disabl
                     del self.reasonsForReParsing['local_seq_scheme']
                 if 'label_seq_offset' in self.reasonsForReParsing:
                     del self.reasonsForReParsing['label_seq_offset']
+                if 'label_seq_scheme' in self.reasonsForReParsing:
+                    del self.reasonsForReParsing['label_seq_scheme']
+                    if 'global_auth_sequence_offset' not in self.reasonsForReParsing:
+                        self.reasonsForReParsing['global_auth_sequence_offset'] = self.reasonsForReParsing['global_sequence_offset']
+                        del self.reasonsForReParsing['global_sequence_offset']
+                if 'inhibit_label_seq_scheme' in self.reasonsForReParsing:
+                    del self.reasonsForReParsing['inhibit_label_seq_scheme']
+                if 'seq_id_remap' in self.reasonsForReParsing:
+                    del self.reasonsForReParsing['seq_id_remap']
 
             if 'global_auth_sequence_offset' in self.reasonsForReParsing:
                 if 'local_seq_scheme' in self.reasonsForReParsing:

diff --git a/wwpdb/utils/nmr/mr/CnsMRParserListener.py b/wwpdb/utils/nmr/mr/CnsMRParserListener.py
@@ -937,6 +937,15 @@ def exitCns_mr(self, ctx: CnsMRParser.Cns_mrContext):  # pylint: disable=unused-
                     del self.reasonsForReParsing['local_seq_scheme']
                 if 'label_seq_offset' in self.reasonsForReParsing:
                     del self.reasonsForReParsing['label_seq_offset']
+                if 'label_seq_scheme' in self.reasonsForReParsing:
+                    del self.reasonsForReParsing['label_seq_scheme']
+                    if 'global_auth_sequence_offset' not in self.reasonsForReParsing:
+                        self.reasonsForReParsing['global_auth_sequence_offset'] = self.reasonsForReParsing['global_sequence_offset']
+                        del self.reasonsForReParsing['global_sequence_offset']
+                if 'inhibit_label_seq_scheme' in self.reasonsForReParsing:
+                    del self.reasonsForReParsing['inhibit_label_seq_scheme']
+                if 'seq_id_remap' in self.reasonsForReParsing:
+                    del self.reasonsForReParsing['seq_id_remap']
 
             if 'global_auth_sequence_offset' in self.reasonsForReParsing:
                 if 'local_seq_scheme' in self.reasonsForReParsing:

diff --git a/wwpdb/utils/nmr/mr/CnsMRReader.py b/wwpdb/utils/nmr/mr/CnsMRReader.py
@@ -214,6 +214,17 @@ def parse(self, mrFilePath, cifFilePath=None, isFilePath=True,
 
 
 if __name__ == "__main__":
+    reader = CnsMRReader(True)
+    reader.setDebugMode(True)
+    reader_listener, _, _ =\
+        reader.parse('../../tests-nmr/mock-data-remediation/6zbi/allNOEs.tbl',
+                     '../../tests-nmr/mock-data-remediation/6zbi/6zbi.cif')
+    print(reader_listener.getReasonsForReparsing())
+    reader = CnsMRReader(True, reasons=reader_listener.getReasonsForReparsing())
+    reader.setDebugMode(True)
+    reader.parse('../../tests-nmr/mock-data-remediation/6zbi/allNOEs.tbl',
+                 '../../tests-nmr/mock-data-remediation/6zbi/6zbi.cif')
+
     reader = CnsMRReader(True, reasons={'global_auth_sequence_offset': {'B': 35}})
     reader.setDebugMode(True)
     reader_listener, _, _ =\

diff --git a/wwpdb/utils/nmr/mr/XplorMRParserListener.py b/wwpdb/utils/nmr/mr/XplorMRParserListener.py
@@ -1059,6 +1059,15 @@ def exitXplor_nih_mr(self, ctx: XplorMRParser.Xplor_nih_mrContext):  # pylint: d
                     del self.reasonsForReParsing['local_seq_scheme']
                 if 'label_seq_offset' in self.reasonsForReParsing:
                     del self.reasonsForReParsing['label_seq_offset']
+                if 'label_seq_scheme' in self.reasonsForReParsing:
+                    del self.reasonsForReParsing['label_seq_scheme']
+                    if 'global_auth_sequence_offset' not in self.reasonsForReParsing:
+                        self.reasonsForReParsing['global_auth_sequence_offset'] = self.reasonsForReParsing['global_sequence_offset']
+                        del self.reasonsForReParsing['global_sequence_offset']
+                if 'inhibit_label_seq_scheme' in self.reasonsForReParsing:
+                    del self.reasonsForReParsing['inhibit_label_seq_scheme']
+                if 'seq_id_remap' in self.reasonsForReParsing:
+                    del self.reasonsForReParsing['seq_id_remap']
 
             if 'global_auth_sequence_offset' in self.reasonsForReParsing:
                 if 'local_seq_scheme' in self.reasonsForReParsing: