Single-crystal fit: taurine, SENJU¶

The same staged fit as the Python and Command line tutorials, in the app. Its structure and experiment come from EasyDiffraction's collection with Load ▾ From web…, and each stage frees its parameters in the Parameters table on Analysis before the fit.

Create a project¶

Press Start on Home, then Create a new project, and give it a name.

Load the structure¶

On Structure, choose Load ▾ From web…, search for each entry by its id and click it:

• sc-neut-tof_taurine-senju-taurine

Load the experiments¶

On Experiment, choose Load ▾ Full experiment From web…, search for each entry by its id and click it:

• sc-neut-tof_taurine-senju-senju_1
• sc-neut-tof_taurine-senju-senju_2
• sc-neut-tof_taurine-senju-senju_3
• sc-neut-tof_taurine-senju-senju_4
• sc-neut-tof_taurine-senju-senju_5
• sc-neut-tof_taurine-senju-senju_6

Add the relations¶

The project ties some parameters together from the start. On Analysis → Extra, add the aliases and constraints.

Set the minimizer¶

On Analysis → Extra, set the Minimizer as the case's project does: the Shift/s.u. stop rule and room for more iterations.

Start with nothing free¶

On Analysis, open the Free column header of the Parameters table and fix every parameter, so the stages below free one group at a time.

Scales, every site isotropic¶

Each bank's scale, with every site's displacement isotropic for now.

Choose taurine in the datablock filter, then on Structure, choose Biso as every site's type in the Atomic displacement table; then filter the Linked structures parameters using the category filter, click the Free column header and choose Free · all, then press Fit in the status bar.

Isotropic displacements¶

Every site's isotropic displacement.

Choose taurine in the datablock filter, then filter the Atomic displacement parameters using the category filter, click the Free column header and choose Free · all, then press Fit in the status bar.

Extinction¶

Bank 1's three extinction terms, which the other banks share.

Choose senju_1 in the datablock filter, then tick Free for the Extinction diagonal terms, then press Fit in the status bar.

Positions¶

All fourteen sites' coordinates.

Choose taurine in the datablock filter, then filter the Atomic coordinates parameters using the category filter, click the Free column header and choose Free · all, then press Fit in the status bar.

Anisotropic displacements¶

Back to anisotropic displacements (edi converts the values), with every tensor component free.

Choose taurine in the datablock filter, then on Structure, choose beta as every site's type in the Atomic displacement table; then filter the Atomic displacement parameters using the category filter, click the Free column header and choose Free · all, then press Fit in the status bar.

Correlations¶

The Correlations view on Analysis shows which fitted parameters move together.

Report¶

The Report page collects the structure, the experiment and the fit.