classobj HeteronuclNOESaveframe_v3_2

The v3.2 Heteronuclear NOE data saveframe class.

Instance Methods

int add(self, sample_cond_list_id=None, sample_cond_list_label='$conditions_1', temp_calibration=None, temp_control=None, peak_intensity_type=None, frq=None, details=None, assembly_atom_ids=None, entity_assembly_ids=None, entity_ids=None, res_nums=None, seq_id=None, res_names=None, atom_names=None, atom_types=None, isotope=None, assembly_atom_ids_2=None, entity_assembly_ids_2=None, entity_ids_2=None, res_nums_2=None, seq_id_2=None, res_names_2=None, atom_names_2=None, atom_types_2=None, isotope_2=None, data=None, errors=None)
Add relaxation data to the data nodes.

add_tag_categories(self)
Create the v3.2 tag categories.

Inherited from heteronucl_NOEs.HeteronuclNOESaveframe: pre_ops

Inherited from base_classes.BaseSaveframe: __init__, create_title, extract_data, find_mapping, loop, read, reset

Class Variables

Inherited from heteronucl_NOEs_v3_1.HeteronuclNOESaveframe_v3_1: sf_label

Method Details

add(self, sample_cond_list_id=None, sample_cond_list_label='$conditions_1', temp_calibration=None, temp_control=None, peak_intensity_type=None, frq=None, details=None, assembly_atom_ids=None, entity_assembly_ids=None, entity_ids=None, res_nums=None, seq_id=None, res_names=None, atom_names=None, atom_types=None, isotope=None, assembly_atom_ids_2=None, entity_assembly_ids_2=None, entity_ids_2=None, res_nums_2=None, seq_id_2=None, res_names_2=None, atom_names_2=None, atom_types_2=None, isotope_2=None, data=None, errors=None)

Add relaxation data to the data nodes.

Parameters:

• sample_cond_list_id (str) - The sample conditions list ID number.
• sample_cond_list_label (str) - The sample conditions list label.
• temp_calibration (str) - The temperature calibration method.
• temp_control (str) - The temperature control method.
• peak_intensity_type (str) - The peak intensity type - one of 'height' or 'volume'.
• frq (float) - The spectrometer proton frequency, in Hz.
• details (None or str) - The details tag.
• assembly_atom_ids (list of int) - The assembly atom ID numbers.
• entity_assembly_ids (list of int) - The entity assembly ID numbers.
• entity_ids (int) - The entity ID numbers.
• res_nums (list of int) - The residue number list.
• res_names (list of str) - The residue name list.
• atom_names (list of str) - The atom name list.
• atom_types (list of str) - The atom types as IUPAC element abbreviations.
• isotope (list of int) - The isotope type list, ie 15 for '15N'.
• assembly_atom_ids_2 (list of int) - The assembly atom ID numbers. This is for the second atom used in the heteronuclear NOE.
• entity_assembly_ids_2 (list of int) - The entity assembly ID numbers. This is for the second atom used in the heteronuclear NOE.
• entity_ids_2 (int) - The entity ID numbers. This is for the second atom used in the heteronuclear NOE.
• res_nums_2 (list of int) - The residue number list. This is for the second atom used in the heteronuclear NOE.
• res_names_2 (list of str) - The residue name list. This is for the second atom used in the heteronuclear NOE.
• atom_names_2 (list of str) - The atom name list. This is for the second atom used in the heteronuclear NOE.
• atom_types_2 (list of str) - The atom types as IUPAC element abbreviations. This is for the second atom used in the heteronuclear NOE.
• isotope_2 (list of int) - The isotope type list, ie 1 for '1H'. This is for the second atom used in the heteronuclear NOE.
• data (list of float) - The relaxation data.
• errors (list of float) - The errors associated with the relaxation data.

Returns: int

The saveframe count.

Overrides: base_classes.BaseSaveframe.add

add_tag_categories(self)

Create the v3.2 tag categories.

Overrides: heteronucl_NOEs_v3_1.HeteronuclNOESaveframe_v3_1.add_tag_categories