Info

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Possibilities offered by the sub-menu Info shown on the left; they can be accessed directly using icons in the Info toolbar


or in the Geometry toolbar.



Geometry

Distances and Angles calculation.

Atoms Table

Show a numeric table of atoms.

Tables

Produce some useful tables for publications.

Bar Chart

Show the bar chart of intensities (peak height of the Fourier map).

Find

Mark with a cross the required atom.

Who

Info on selected atoms.

Output

Provide a short summary of the results.

Summary

Main results are summarized.


Geometry


By means of the Geometry menu or toolbar it is possible to compute distances (between two atoms or all distances around a single atom), angles and torsion etc.



Compute distances between 2 atoms or around a single atom.

Compute distances between a selected atom and all the other atoms in a sphere.

Create a table of all short distances.

Create a table of all long distances.

Compute angle among 3 atoms.

Compute torsion angle among 4 atoms.

Compute several geometric quantities.


The Geometric calculations window follow:


Buttons

Help : this output.

Details : to show the full results of the calculations.

Close : to exit from Geometry Calculations interface.

Define item

Results of geometric calculations or definitions of one or many atoms are defined as items. The user selects the atoms to be included in the calculation by the list of atoms, by mouse click on each atom or by successive mouse clicking outside the atoms forming a polygon which surrounds the requested atoms. In particularly, the allowed items are the following:

  1. Mean quadratic plane (P). The equation of the mean quadratic plane through more than three atoms is calculated (if the number of atoms is three, the unique plane is calculated).
  2. Mean quadratic line (L). The line is described parametrically [xg(i) and u(i)] as the set of points with coordinates x(i) for some values τ: x(i) = xg(i) + u(i) * τ
  3. Barycentre (B). The program calculates the coordinates of the mean location of all the selected atoms.
  4. Group of atoms (G). The user defines some atoms.
  5. Single atom (S). The user defines one atom.

There is also the possibility to delete items.

Defined items

List of items already defined.

List of items

The program shows the items. The user can select one or two of them to be used in subsequent calculations.

Select item(s) to compute

After the selection of one or two items, the user can execute the following calculations:

  1. Distances between the atoms of an item or between the first item and the second item.
  2. Angles using the atoms of an item (G) or of two items (G, S or B) with the central position occupied by the atoms of the first item and the other atoms of the second item.
  3. Angle between plane (P) or line (L).
  4. Torsion Angle: the torsion angles along the sequence of atoms of the item (G) picked up four by four.
  5. Perpendicular Plane: The program calculates the equation of the plane normal to a line (L) and passing through one atom (S).

Results
The concise results of the calculations are shown.


Atoms Table



The atom list of the model is shown. The user can save this information in a file or print it:




Tables


It is possible to prepare tables suitable for publications



Bar Chart


The bar chart of intensities (peak height of the Fourier map) is shown; different colors correspond to different atomic species. This diagram is useful to check the presence of false atoms or atoms not declared in the unit cell content.





Find


The program will mark with a cross the atom entered using the Find toolbar.


Who


The program will provide information about the atoms selected by mouse click. Such information is displayed in the following window:



Output


See File section


Summary


See File section





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