diff --git a/wwpdb/utils/nmr/pk/AriaPKParserListener.py b/wwpdb/utils/nmr/pk/AriaPKParserListener.py index d5a6bcb5..29f17c4e 100644 --- a/wwpdb/utils/nmr/pk/AriaPKParserListener.py +++ b/wwpdb/utils/nmr/pk/AriaPKParserListener.py @@ -53,7 +53,6 @@ class AriaPKParserListener(ParseTreeListener, BasePKParserListener): __intensity_error = None __volume = None __volume_error = None - __annotation = None def __init__(self, verbose=True, log=sys.stdout, representativeModelId=REPRESENTATIVE_MODEL_ID, @@ -106,6 +105,10 @@ def exitDocument(self, ctx: XMLParser.DocumentContext): # pylint: disable=unuse __v['atom_type'] = 'H' __v['atom_isotope_number'] = 1 __v['axis_code'] = 'H' + elif 2 < center < 4: + __v['atom_type'] = 'H' + __v['atom_isotope_number'] = 1 + __v['axis_code'] = 'H_ali' elif 60 < center < 90: __v['atom_type'] = 'C' __v['atom_isotope_number'] = 13 @@ -138,6 +141,8 @@ def exitDocument(self, ctx: XMLParser.DocumentContext): # pylint: disable=unuse __v['spectral_region'] = 'H_ami_or_aro' elif 4 < center < 6 and atom_type == 'H': __v['spectral_region'] = 'H_all' + elif 2 < center < 4 and atom_type == 'H': + __v['spectral_region'] = 'H_ali' elif 60 < center < 90 and atom_type == 'C': __v['spectral_region'] = 'C_all' elif 30 < center < 50 and atom_type == 'C': diff --git a/wwpdb/utils/nmr/pk/NmrPipePKParserListener.py b/wwpdb/utils/nmr/pk/NmrPipePKParserListener.py index 16c0d336..0fbeb419 100644 --- a/wwpdb/utils/nmr/pk/NmrPipePKParserListener.py +++ b/wwpdb/utils/nmr/pk/NmrPipePKParserListener.py @@ -82,6 +82,8 @@ def exitNmrpipe_pk(self, ctx: NmrPipePKParser.Nmrpipe_pkContext): # pylint: dis __v['spectral_region'] = 'H_ami_or_aro' elif 4 < center < 6 and atom_type == 'H': __v['spectral_region'] = 'H_all' + elif 2 < center < 4 and atom_type == 'H': + __v['spectral_region'] = 'H_ali' elif 60 < center < 90 and atom_type == 'C': __v['spectral_region'] = 'C_all' elif 30 < center < 50 and atom_type == 'C': diff --git a/wwpdb/utils/nmr/pk/NmrViewPKParserListener.py b/wwpdb/utils/nmr/pk/NmrViewPKParserListener.py index 48f3bafb..ca0bd275 100644 --- a/wwpdb/utils/nmr/pk/NmrViewPKParserListener.py +++ b/wwpdb/utils/nmr/pk/NmrViewPKParserListener.py @@ -80,6 +80,8 @@ def exitNmrview_pk(self, ctx: NmrViewPKParser.Nmrview_pkContext): # pylint: dis __v['spectral_region'] = 'H_ami_or_aro' elif 4 < center < 6 and atom_type == 'H': __v['spectral_region'] = 'H_all' + elif 2 < center < 4 and atom_type == 'H': + __v['spectral_region'] = 'H_ali' elif 60 < center < 90 and atom_type == 'C': __v['spectral_region'] = 'C_all' elif 30 < center < 50 and atom_type == 'C': diff --git a/wwpdb/utils/nmr/pk/SparkyPKParserListener.py b/wwpdb/utils/nmr/pk/SparkyPKParserListener.py index 2dd56226..f2bd5bbf 100644 --- a/wwpdb/utils/nmr/pk/SparkyPKParserListener.py +++ b/wwpdb/utils/nmr/pk/SparkyPKParserListener.py @@ -80,6 +80,10 @@ def exitSparky_pk(self, ctx: SparkyPKParser.Sparky_pkContext): # pylint: disabl __v['atom_type'] = 'H' __v['atom_isotope_number'] = 1 __v['axis_code'] = 'H' + elif 2 < center < 4: + __v['atom_type'] = 'H' + __v['atom_isotope_number'] = 1 + __v['axis_code'] = 'H_ali' elif 60 < center < 90: __v['atom_type'] = 'C' __v['atom_isotope_number'] = 13 @@ -112,6 +116,8 @@ def exitSparky_pk(self, ctx: SparkyPKParser.Sparky_pkContext): # pylint: disabl __v['spectral_region'] = 'H_ami_or_aro' elif 4 < center < 6 and atom_type == 'H': __v['spectral_region'] = 'H_all' + elif 2 < center < 4 and atom_type == 'H': + __v['spectral_region'] = 'H_ali' elif 60 < center < 90 and atom_type == 'C': __v['spectral_region'] = 'C_all' elif 30 < center < 50 and atom_type == 'C': diff --git a/wwpdb/utils/nmr/pk/TopSpinPKParserListener.py b/wwpdb/utils/nmr/pk/TopSpinPKParserListener.py index 81daa857..045ba073 100644 --- a/wwpdb/utils/nmr/pk/TopSpinPKParserListener.py +++ b/wwpdb/utils/nmr/pk/TopSpinPKParserListener.py @@ -90,6 +90,10 @@ def exitDocument(self, ctx: XMLParser.DocumentContext): # pylint: disable=unuse __v['atom_type'] = 'H' __v['atom_isotope_number'] = 1 __v['axis_code'] = 'H' + elif 2 < center < 4: + __v['atom_type'] = 'H' + __v['atom_isotope_number'] = 1 + __v['axis_code'] = 'H_ali' elif 60 < center < 90: __v['atom_type'] = 'C' __v['atom_isotope_number'] = 13 @@ -122,6 +126,8 @@ def exitDocument(self, ctx: XMLParser.DocumentContext): # pylint: disable=unuse __v['spectral_region'] = 'H_ami_or_aro' elif 4 < center < 6 and atom_type == 'H': __v['spectral_region'] = 'H_all' + elif 2 < center < 4 and atom_type == 'H': + __v['spectral_region'] = 'H_ali' elif 60 < center < 90 and atom_type == 'C': __v['spectral_region'] = 'C_all' elif 30 < center < 50 and atom_type == 'C': diff --git a/wwpdb/utils/nmr/pk/XeasyPKParserListener.py b/wwpdb/utils/nmr/pk/XeasyPKParserListener.py index 57c4b601..7d3e899d 100644 --- a/wwpdb/utils/nmr/pk/XeasyPKParserListener.py +++ b/wwpdb/utils/nmr/pk/XeasyPKParserListener.py @@ -91,6 +91,10 @@ def exitXeasy_pk(self, ctx: XeasyPKParser.Xeasy_pkContext): # pylint: disable=u __v['atom_type'] = 'H' __v['atom_isotope_number'] = 1 __v['axis_code'] = 'H' + elif 2 < center < 4: + __v['atom_type'] = 'H' + __v['atom_isotope_number'] = 1 + __v['axis_code'] = 'H_ali' elif 60 < center < 90: __v['atom_type'] = 'C' __v['atom_isotope_number'] = 13 @@ -123,6 +127,8 @@ def exitXeasy_pk(self, ctx: XeasyPKParser.Xeasy_pkContext): # pylint: disable=u __v['spectral_region'] = 'H_ami_or_aro' elif 4 < center < 6 and atom_type == 'H': __v['spectral_region'] = 'H_all' + elif 2 < center < 4 and atom_type == 'H': + __v['spectral_region'] = 'H_ali' elif 60 < center < 90 and atom_type == 'C': __v['spectral_region'] = 'C_all' elif 30 < center < 50 and atom_type == 'C': diff --git a/wwpdb/utils/nmr/pk/XwinNmrPKParserListener.py b/wwpdb/utils/nmr/pk/XwinNmrPKParserListener.py index 9cd1df08..bc7928da 100644 --- a/wwpdb/utils/nmr/pk/XwinNmrPKParserListener.py +++ b/wwpdb/utils/nmr/pk/XwinNmrPKParserListener.py @@ -85,6 +85,10 @@ def exitXwinnmr_pk(self, ctx: XwinNmrPKParser.Xwinnmr_pkContext): # pylint: dis __v['atom_type'] = 'H' __v['atom_isotope_number'] = 1 __v['axis_code'] = 'H' + elif 2 < center < 4: + __v['atom_type'] = 'H' + __v['atom_isotope_number'] = 1 + __v['axis_code'] = 'H_ali' elif 60 < center < 90: __v['atom_type'] = 'C' __v['atom_isotope_number'] = 13 @@ -117,6 +121,8 @@ def exitXwinnmr_pk(self, ctx: XwinNmrPKParser.Xwinnmr_pkContext): # pylint: dis __v['spectral_region'] = 'H_ami_or_aro' elif 4 < center < 6 and atom_type == 'H': __v['spectral_region'] = 'H_all' + elif 2 < center < 4 and atom_type == 'H': + __v['spectral_region'] = 'H_ali' elif 60 < center < 90 and atom_type == 'C': __v['spectral_region'] = 'C_all' elif 30 < center < 50 and atom_type == 'C':