T1T2ne_SOLVENTPRE module

class t1t2ne.scripts.t1t2ne_solventpre.SPREListsCmd

Bases: BaseCommand

DESCRIPTION: str = 'With this module, the time increment for solvent PRE experiments are computed.'

SHORT_HELP: str = 'Setup the time increment for solvent PRE experiments'

static add_arguments(parser)

Aggiunge gli argomenti specifici di questo comando al parser.

static run(args)

Esegue la logica del comando.

t1t2ne.scripts.t1t2ne_solventpre.solventpre(CO)

Suggests a vdlist for the solventPRE experiments based on the Outer sphere model. The vdlist is geometrically spaced from 20 us to the longest delay. The user can choose the number of increments in the vdlist. The function prints the suggested vdlist in Bruker-readable format and updates the references attribute of the CO object with the references used for the calculations.

Parameters:

CO (Conf_Optns object) – The configuration object containing the necessary information to load the data and perform the analysis. It is expected that the CO object has the following attributes: - B_0: the magnetic field strength in Tesla - taue: the electron relaxation time in seconds - tauv: the correlation time for transient ZFS fluctuations in seconds default 2.6e-11 s, for Gd^3+ complexes) - c: the concentration of the paramagnetic cosolute in mM. Default is 1 mM. - access: the fraction of the sphere of accessibility for the cosolute. Default is 0.5. - D: a list of two diffusion coefficients in m^2/s, the first one for the target molecule and the second one for the cosolute. If not provided, default values of 1e-10 m^2/s for the target and 2.6e-10 m^2/s for the cosolute are used. - S: the spin quantum number of the paramagnetic center. Default is 3.5, corresponding to Gd^3+. - nucs: the nuclei to use for the calculation of the relaxation rates. Default is [‘1H’, ‘15N’]. - r: the distance of closest approach in meters. Default is 3.6e-10 m. - AMe: the hyperfine coupling constant to the metal center in Hz. Default is None, not used for Gd-DOTA. - I: the nuclear spin quantum number. Default is None, not used for Gd-DOTA. - g: the electron g-factor. Default is None, uses free electron g-factor, not used for Gd-DOTA. - nT: the number of increments in the suggested vdlist. Default is 8.

Returns:

The function prints the suggested vdlist in Bruker-readable format and updates the references attribute of the CO object with the references used for the calculations.

Return type:

None