Class Relaxation_v2_1

Class for the relaxation data part of the BMRB API.

Instance Methods

__init__(self, datanodes)
Initialise the class, placing the pystarlib data nodes into the namespace.

add(self, **keywords)
Distribute the relaxation data to the appropriate saveframes.

loop(self)
Generator method for looping over and returning all relaxation data.

Method Details

__init__(self, datanodes)
(Constructor)

Initialise the class, placing the pystarlib data nodes into the namespace.

Parameters:

• datanodes (list) - The pystarlib data nodes object.

add(self, **keywords)

Distribute the relaxation data to the appropriate saveframes.

Parameters:

• data_type (str) - The relaxation data type (one of 'NOE', 'R1', or 'R2').
• 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 (unused).
• temp_control (str) - The temperature control method (unused).
• 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.