Fix XPLOR-NIH hydrogen bond geometry restarint (HBDA) (2n24)

wwPDB · Feb 1, 2024 · e98f86d · e98f86d
1 parent 2b5f7a5
commit e98f86d
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Showing 2 changed files with 6 additions and 1 deletion.
diff --git a/wwpdb/utils/nmr/mr/XplorMRParserListener.py b/wwpdb/utils/nmr/mr/XplorMRParserListener.py
@@ -7717,7 +7717,7 @@ def exitHbond_assign(self, ctx: XplorMRParser.Hbond_assignContext):  # pylint: d
         for atom1, atom2, atom3 in itertools.product(self.atomSelectionSet[0],
                                                      self.atomSelectionSet[1],
                                                      self.atomSelectionSet[2]):
-            if isLongRangeRestraint([atom1, atom2, atom3], self.__polySeq if self.__gapInAuthSeq else None):
+            if isLongRangeRestraint([atom1, atom2], self.__polySeq if self.__gapInAuthSeq else None):
                 continue
             if self.__debug:
                 print(f"subtype={self.__cur_subtype} (HBDA) id={self.hbondRestraints} "

diff --git a/wwpdb/utils/nmr/mr/XplorMRReader.py b/wwpdb/utils/nmr/mr/XplorMRReader.py
@@ -213,6 +213,11 @@ def parse(self, mrFilePath, cifFilePath=None, isFilePath=True,
 
 
 if __name__ == "__main__":
+    reader = XplorMRReader(True)
+    reader.setDebugMode(True)
+    reader.parse('../../tests-nmr/mock-data-remediation/2n24/2n24-trimmed.mr',
+                 '../../tests-nmr/mock-data-remediation/2n24/2n24.cif')
+
     reader = XplorMRReader(True)
     reader.setDebugMode(True)
     reader_listener, _, _ =\