Add DARR (Dipolar Assisted Rotationl Resonance) as atomic distance me…

…surement experiment as well as RFDR (RadioFrequency driven Dipolar Recoupling) pulse and REDOR (Rotational-Echo Double Resonance) experiment in solid-state NMR
wwPDB · Jan 16, 2025 · 15890fd · 15890fd
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commit 15890fd
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Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/wwpdb/utils/nmr/NmrDpUtility.py b/wwpdb/utils/nmr/NmrDpUtility.py
@@ -10419,7 +10419,7 @@ def __detectContentSubType__(self, file_list_id: int, input_source: NmrDpReportI
         if not has_spectral_peak and self.__combined_mode:
 
             primary_spectra_for_structure_determination =\
-                'NOESY or ROESY' if self.__exptl_method != 'SOLID-STATE NMR' else 'REDOR or RFDR'
+                'NOESY or ROESY' if self.__exptl_method != 'SOLID-STATE NMR' else 'REDOR, DARR or RFDR'
 
             warn = "The wwPDB NMR Validation Task Force strongly encourages the submission of spectral peak lists, "\
                 f"in particular those generated from the {primary_spectra_for_structure_determination} spectra."
@@ -42613,7 +42613,7 @@ def __detectDimTransferTypeViaThroughSpace(self) -> bool:
                     continue
 
         primary_spectra_for_structure_determination =\
-            'NOESY or ROESY' if self.__exptl_method != 'SOLID-STATE NMR' else 'REDOR or RFDR'
+            'NOESY or ROESY' if self.__exptl_method != 'SOLID-STATE NMR' else 'REDOR, DARR or RFDR'
 
         warn = f"You have uploaded spectral peak list(s) classified into {', '.join(exp_classes)}, respectively. "\
             f"However, none of spectral peak list(s) appears to be derived from expected spectra such as the {primary_spectra_for_structure_determination}. "\
@@ -42957,7 +42957,7 @@ def __guessPrimaryDimTransferTypeOf(self, data_file_name: str, d: int, cur_spect
                             cur_spectral_dim_transfer.append(transfer)
 
         if self.__exptl_method == 'SOLID-STATE NMR' and d == 2:
-            if 'rfdr' in file_name:
+            if 'rfdr' in file_name or 'darr' in file_name:
                 for _dim_id1, _dict1 in cur_spectral_dim.items():
                     _iso_num1 = _dict1['atom_isotope_number']
                     if _iso_num1 in (1, 13):

diff --git a/wwpdb/utils/nmr/pk/BasePKParserListener.py b/wwpdb/utils/nmr/pk/BasePKParserListener.py
@@ -1186,7 +1186,7 @@ def fillPkAuxLoops(self, spectrum_names: Optional[dict]):
                                         cur_spectral_dim_transfer.append(transfer)
 
                     if self.exptlMethod == 'SOLID-STATE NMR':
-                        if 'rfdr' in file_name or 'rfdr' in alt_file_name:
+                        if 'rfdr' in file_name or 'rfdr' in alt_file_name or 'darr' in file_name or 'darr' in alt_file_name:
                             for _dim_id1, _dict1 in cur_spectral_dim.items():
                                 _iso_num1 = _dict1['atom_isotope_number']
                                 if _iso_num1 in (1, 13):