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.
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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. |
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Compute distances between a selected atom and all the other atoms in a sphere. |
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Create a table of all short distances. |
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Create a table of all long distances. |
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Compute angle among 3 atoms. |
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Compute torsion angle among 4 atoms. |
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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:
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:
Results
The concise results of the calculations are shown.
The atom list of the model is shown. The user can save this information in a file or print it:
It is possible to prepare tables suitable for publications
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.
The program will mark with a cross the atom entered using the Find toolbar.
The program will provide information about the atoms selected by mouse click. Such information is displayed in the following window:
Output |
Summary |
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