Reimplement 6uz4 and 1iym

wwPDB · Sep 2, 2024 · 49b0a23 · 49b0a23
1 parent 5b3e8ac
commit 49b0a23
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diff --git a/wwpdb/utils/nmr/mr/CharmmMRParserListener.py b/wwpdb/utils/nmr/mr/CharmmMRParserListener.py
@@ -1127,6 +1127,9 @@ def set_label_seq_scheme():
                             if '[Sequence mismatch]' in f:
                                 self.__f.remove(f)
 
+            elif self.__reasons is None and len(self.reasonsForReParsing) == 0 and all('[Insufficient atom selection]' in f for f in self.__f):
+                set_label_seq_scheme()
+
             if 'segment_id_mismatch' in self.reasonsForReParsing:
                 if 'seq_id_remap' not 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
@@ -1280,6 +1280,9 @@ def set_label_seq_scheme():
                             if '[Sequence mismatch]' in f:
                                 self.__f.remove(f)
 
+            elif self.__reasons is None and len(self.reasonsForReParsing) == 0 and all('[Insufficient atom selection]' in f for f in self.__f):
+                set_label_seq_scheme()
+
             if 'segment_id_mismatch' in self.reasonsForReParsing:
                 if 'seq_id_remap' not in self.reasonsForReParsing:
                     if 'local_seq_scheme' in self.reasonsForReParsing:

diff --git a/wwpdb/utils/nmr/mr/XplorMRParserListener.py b/wwpdb/utils/nmr/mr/XplorMRParserListener.py
@@ -1422,6 +1422,9 @@ def set_label_seq_scheme():
                             if '[Sequence mismatch]' in f:
                                 self.__f.remove(f)
 
+            elif self.__reasons is None and len(self.reasonsForReParsing) == 0 and all('[Insufficient atom selection]' in f for f in self.__f):
+                set_label_seq_scheme()
+
             if 'segment_id_mismatch' in self.reasonsForReParsing:
                 if 'seq_id_remap' not in self.reasonsForReParsing:
                     if 'local_seq_scheme' in self.reasonsForReParsing:

diff --git a/wwpdb/utils/nmr/mr/XplorMRReader.py b/wwpdb/utils/nmr/mr/XplorMRReader.py
@@ -219,6 +219,13 @@ def parse(self, mrFilePath, cifFilePath=None, isFilePath=True,
 
 
 if __name__ == "__main__":
+    reader = XplorMRReader(True)
+    reader.setDebugMode(True)
+    reader_listener, _, _ =\
+        reader.parse('../../tests-nmr/mock-data-remediation/1iym/1iym-trimmed.mr',
+                     '../../tests-nmr/mock-data-remediation/1iym/1iym.cif')
+    print(reader_listener.getReasonsForReparsing())
+
     reader = XplorMRReader(True)
     reader.setDebugMode(True)
     reader_listener, _, _ =\