Subsections


model_free.select_model

Image model-free Image list-add

Synopsis

Select a preset model-free model.

Defaults

model_free.select_model(model=None, spin_id=None)

Keyword arguments

model: The name of the preset model.

spin_id: The spin identification string.

Description

This allows a standard model-free model to be selected from a long list of models.

The preset models

The standard preset model-free models are

`m0' -
{},
`m1' -
{S2},
`m2' -
{S2, τe},
`m3' -
{S2, Rex},
`m4' -
{S2, τe, Rex},
`m5' -
{S2f, S2, τs},
`m6' -
{S2f, τf, S2, τs},
`m7' -
{S2f, S2, τs, Rex},
`m8' -
{S2f, τf, S2, τs, Rex},
`m9' -
{Rex}.

The preset model-free models with optimisation of the CSA value are

`m10' -
{CSA},
`m11' -
{CSA, S2},
`m12' -
{CSA, S2, τe},
`m13' -
{CSA, S2, Rex},
`m14' -
{CSA, S2, τe, Rex},
`m15' -
{CSA, S2f, S2, τs},
`m16' -
{CSA, S2f, τf, S2, τs},
`m17' -
{CSA, S2f, S2, τs, Rex},
`m18' -
{CSA, S2f, τf, S2, τs, Rex},
`m19' -
{CSA, Rex}.

The preset model-free models with optimisation of the bond length are

`m20' -
{r},
`m21' -
{r, S2},
`m22' -
{r, S2, τe},
`m23' -
{r, S2, Rex},
`m24' -
{r, S2, τe, Rex},
`m25' -
{r, S2f, S2, τs},
`m26' -
{r, S2f, τf, S2, τs},
`m27' -
{r, S2f, S2, τs, Rex},
`m28' -
{r, S2f, τf, S2, τs, Rex},
`m29' -
{r, CSA, Rex}.

The preset model-free models with both optimisation of the bond length and CSA are

`m30' -
{r, CSA},
`m31' -
{r, CSA, S2},
`m32' -
{r, CSA, S2, τe},
`m33' -
{r, CSA, S2, Rex},
`m34' -
{r, CSA, S2, τe, Rex},
`m35' -
{r, CSA, S2f, S2, τs},
`m36' -
{r, CSA, S2f, τf, S2, τs},
`m37' -
{r, CSA, S2f, S2, τs, Rex},
`m38' -
{r, CSA, S2f, τf, S2, τs, Rex},
`m39' -
{r, CSA, Rex}.

Warning: The models in the thirties range fail when using standard R1, R2, and NOE relaxation data. This is due to the extreme flexibly of these models where a change in the parameter `r' is compensated by a corresponding change in the parameter `csa' and vice versa.

The preset local tm models

Additional preset model-free models, which are simply extensions of the above models with the addition of a local τm parameter are:

`tm0' -
{tm},
`tm1' -
{τm, S2},
`tm2' -
{τm, S2, τe},
`tm3' -
{τm, S2, Rex},
`tm4' -
{τm, S2, τe, Rex},
`tm5' -
{τm, S2f, S2, τs},
`tm6' -
{τm, S2f, τf, S2, τs},
`tm7' -
{τm, S2f, S2, τs, Rex},
`tm8' -
{τm, S2f, τf, S2, τs, Rex},
`tm9' -
{τm, Rex}.

The preset model-free models with optimisation of the CSA value are

`tm10' -
{τm, CSA},
`tm11' -
{τm, CSA, S2},
`tm12' -
{τm, CSA, S2, τe},
`tm13' -
{τm, CSA, S2, Rex},
`tm14' -
{τm, CSA, S2, τe, Rex},
`tm15' -
{τm, CSA, S2f, S2, τs},
`tm16' -
{τm, CSA, S2f, τf, S2, τs},
`tm17' -
{τm, CSA, S2f, S2, τs, Rex},
`tm18' -
{τm, CSA, S2f, τf, S2, τs, Rex},
`tm19' -
{τm, CSA, Rex}.

The preset model-free models with optimisation of the bond length are

`tm20' -
{τm, r},
`tm21' -
{τm, r, S2},
`tm22' -
{τm, r, S2, τe},
`tm23' -
{τm, r, S2, Rex},
`tm24' -
{τm, r, S2, τe, Rex},
`tm25' -
{τm, r, S2f, S2, τs},
`tm26' -
{τm, r, S2f, τf, S2, τs},
`tm27' -
{τm, r, S2f, S2, τs, Rex},
`tm28' -
{τm, r, S2f, τf, S2, τs, Rex},
`tm29' -
{τm, r, CSA, Rex}.

The preset model-free models with both optimisation of the bond length and CSA are

`tm30' -
{τm, r, CSA},
`tm31' -
{τm, r, CSA, S2},
`tm32' -
{τm, r, CSA, S2, τe},
`tm33' -
{τm, r, CSA, S2, Rex},
`tm34' -
{τm, r, CSA, S2, τe, Rex},
`tm35' -
{τm, r, CSA, S2f, S2, τs},
`tm36' -
{τm, r, CSA, S2f, τf, S2, τs},
`tm37' -
{τm, r, CSA, S2f, S2, τs, Rex},
`tm38' -
{τm, r, CSA, S2f, τf, S2, τs, Rex},
`tm39' -
{τm, r, CSA, Rex}.

Spin identification string

If `spin_id' is supplied then the model will only be selected for the corresponding spins. Otherwise the model will be selected for all spins.

Prompt examples

To pick model `m1' for all selected spins, type:

[numbers=none]
relax> model_free.select_model('m1')

[numbers=none]
relax> model_free.select_model(model='m1')


The relax user manual (PDF), created 2016-10-28.