DAOTHER-8905: Relax detection of spectral_dim_transfer.type for aroma…

…tic region
wwPDB · Feb 21, 2025 · 296601e · 296601e
1 parent 9f2a732
commit 296601e
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Showing 2 changed files with 50 additions and 32 deletions.
diff --git a/wwpdb/utils/nmr/NmrDpUtility.py b/wwpdb/utils/nmr/NmrDpUtility.py
@@ -388,7 +388,7 @@
     from wwpdb.utils.nmr.pk.XeasyPROTReader import XeasyPROTReader
     from wwpdb.utils.nmr.pk.XwinNmrPKReader import XwinNmrPKReader
     from wwpdb.utils.nmr.pk.BasePKParserListener import (C_CARBONYL_CENTER_MAX, C_CARBONYL_CENTER_MIN,
-                                                         C_AROMATIC_CENTER_MAX, C_AROMATIC_CENTER_MIN,
+                                                         C_AROMATIC_CENTER_MAX, C_AROMATIC_CENTER_MIN_TOR,
                                                          C_ALIPHATIC_CENTER_MAX, C_ALIPHATIC_CENTER_MIN,
                                                          C_METHYL_CENTER_MAX, C_METHYL_CENTER_MIN,
                                                          guess_primary_dim_transfer_type)
@@ -540,7 +540,7 @@
     from nmr.pk.XeasyPROTReader import XeasyPROTReader
     from nmr.pk.XwinNmrPKReader import XwinNmrPKReader
     from nmr.pk.BasePKParserListener import (C_CARBONYL_CENTER_MAX, C_CARBONYL_CENTER_MIN,
-                                             C_AROMATIC_CENTER_MAX, C_AROMATIC_CENTER_MIN,
+                                             C_AROMATIC_CENTER_MAX, C_AROMATIC_CENTER_MIN_TOR,
                                              C_ALIPHATIC_CENTER_MAX, C_ALIPHATIC_CENTER_MIN,
                                              C_METHYL_CENTER_MAX, C_METHYL_CENTER_MIN,
                                              guess_primary_dim_transfer_type)
@@ -43176,7 +43176,7 @@ def __calculateStatsOfSpectralPeak(self, file_list_id: int, sf_framecode: str, n
 
                                         if None in (_center_point, _last_point):
                                             spectral_region = 'H'
-                                        elif C_AROMATIC_CENTER_MIN < _center_point <= C_AROMATIC_CENTER_MAX and _sp_width < 60.0:
+                                        elif C_AROMATIC_CENTER_MIN_TOR < _center_point <= C_AROMATIC_CENTER_MAX and _sp_width < 60.0:
                                             spectral_region = 'H-aromatic'
                                         elif C_METHYL_CENTER_MIN < _center_point <= C_METHYL_CENTER_MAX and _sp_width < 30.0:
                                             spectral_region = 'H-methyl'
@@ -43193,7 +43193,7 @@ def __calculateStatsOfSpectralPeak(self, file_list_id: int, sf_framecode: str, n
                         elif atom_type == 'C':
                             if mag_link_id is None and C_CARBONYL_CENTER_MIN <= center_point <= C_CARBONYL_CENTER_MAX:
                                 spectral_region = 'CO'
-                            elif C_AROMATIC_CENTER_MIN < center_point <= C_AROMATIC_CENTER_MAX and sp_width < 60.0:
+                            elif C_AROMATIC_CENTER_MIN_TOR < center_point <= C_AROMATIC_CENTER_MAX and sp_width < 60.0:
                                 spectral_region = 'C-aromatic'
                             elif C_METHYL_CENTER_MIN < center_point <= C_METHYL_CENTER_MAX and sp_width < 30.0:
                                 spectral_region = 'C-methyl'
@@ -43420,7 +43420,7 @@ def __calculateStatsOfSpectralPeakAlt(self, file_list_id: int, sf_framecode: str
 
                                         if None in (_center_point, _last_point):
                                             spectral_region = 'H'
-                                        elif C_AROMATIC_CENTER_MIN < _center_point <= C_AROMATIC_CENTER_MAX and _sp_width < 60.0:
+                                        elif C_AROMATIC_CENTER_MIN_TOR < _center_point <= C_AROMATIC_CENTER_MAX and _sp_width < 60.0:
                                             spectral_region = 'H-aromatic'
                                         elif C_METHYL_CENTER_MIN < _center_point <= C_METHYL_CENTER_MAX and _sp_width < 30.0:
                                             spectral_region = 'H-methyl'
@@ -43437,7 +43437,7 @@ def __calculateStatsOfSpectralPeakAlt(self, file_list_id: int, sf_framecode: str
                         elif atom_type == 'C':
                             if mag_link_id is None and C_CARBONYL_CENTER_MIN <= center_point <= C_CARBONYL_CENTER_MAX:
                                 spectral_region = 'CO'
-                            elif C_AROMATIC_CENTER_MIN < center_point <= C_AROMATIC_CENTER_MAX and sp_width < 60.0:
+                            elif C_AROMATIC_CENTER_MIN_TOR < center_point <= C_AROMATIC_CENTER_MAX and sp_width < 60.0:
                                 spectral_region = 'C-aromatic'
                             elif C_METHYL_CENTER_MIN < center_point <= C_METHYL_CENTER_MAX and sp_width < 30.0:
                                 spectral_region = 'C-methyl'