From e98f86d96468f7d1676902ba347c113bb3f11442 Mon Sep 17 00:00:00 2001 From: yokochi47 Date: Thu, 1 Feb 2024 15:49:58 +0900 Subject: [PATCH] Fix XPLOR-NIH hydrogen bond geometry restarint (HBDA) (2n24) --- wwpdb/utils/nmr/mr/XplorMRParserListener.py | 2 +- wwpdb/utils/nmr/mr/XplorMRReader.py | 5 +++++ 2 files changed, 6 insertions(+), 1 deletion(-) diff --git a/wwpdb/utils/nmr/mr/XplorMRParserListener.py b/wwpdb/utils/nmr/mr/XplorMRParserListener.py index 08dfb053d..4d16814d9 100644 --- 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 index 6e7ef684f..885d53a92 100644 --- 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, _, _ =\