Possibilities offered by the sub-menu Info shown on the left; they can be accessed directly using icons in the info or geometry toolbar:
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Geometry | Distances and Angles calculation |
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Atoms Table | Show a numeric table of atoms |
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Bar Chart | Show the bar chart of intensities (peak height of the Fourier map) |
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Find | Mark with a cross the required atom |
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Who | Info on selected atoms |
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Summary | Provide a short summary of the results |
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Output | Provide access to the output file |
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Histograms | Histograms of FOMs and R-Factor |
By means of the geometry toolbar it is possible to compute distances (between two atoms or all distances around a single atom), angles and torsion angles.
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Distances | Compute distances between 2 atoms or around a single atom |
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Angles | Compute angle among 3 atoms |
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Torsion angles | Compute torsion angle among 4 atoms |
The atom list of the model (only the asymmetric part) is shown. The user can append this list to output file by clicking on the button:
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 (i.e. c34) entered using the following toolbar:
Sir2002 will provide information about the atoms clicked by mouse. Such information is displayed in the status bar:
A short summary of the results is shown.
The user can access the output file on line. This file provides a detailed list of all calculations and results of the program. This file should be checked in order to discover errors in data or in the procedures when the solution of the structure is not attained.
This window is also shown during the resolution of the structure. It shows the distribution of trials with respect to the FOM and to the Residual factor (see Description of Sir2002 in the User Manual). The trials, with respect to the FOM, are usually distributed in 3 clusters: wrong solutions, mispaced solutions, correct solution. A misplaced model can be recovered using the RELAX procedure (see Description of Sir2002 in the User Manual) using the Explore old/new trials feature of the Restart sub-menu.
