File

Possibilities offered by the sub-menu File shown on the left; some of these can be accessed directly using icons in the main toolbar.

	New	A new Sir2002 input file is created
	Load & Go	An old Sir2002 input file is opened and the run started. Input file can be edited.
	Old Projects	An old Sir2002 project (.BIN)  file is opened
	Recent Projects	The selection among the 5 most recent projects is allowed
	Import	.......................................................
	Export	Files for different programs are created
	Save	The project binary file or the model can be saved  ( .SAV extension)
	Restore	A previously saved project file or model is restored
	View output file	Useful to view the output file produced by the program
	Exit	Terminates Sir2002

New

A sequence of windows  helps the user to set up an input file for Expo2004. In these windows the user has to supply the information required, click on the button Accept and check the results in the text area at the bottom of the window.

In the first window the user can select the working directory, assign a name to the structure and provide a title:

In the second window the user can select the space group symbol from a list (or write it directly in the entry field). The program will define the crystal family and provide the correspondig default values. E.s.d.'s on cell parameters and on volume are optional:

In the third window the user provides the unit cell content. The values for Delta f', f" and Wave Length are optional. If electron diffraction data has to be used, "Electron data" has to be selected:

In the fourth window information about the reflections has to be provided. Details about the possibilities offered in this windows can be obtained looking at Preparation of data for the DATA routine in the Program part of the User Manual.

The fifth window requires information about the phasing procedure. Details about the possibilities offered in this windows can be obtained looking at Preparation of data for the Phase routine in the Program part of the User Manual.

The last window informs the user that a Sir2002 input file is going to be created created.The user, by clicking on the GO button, can start the calculations.

Load & Go

The file selection window will be opened in order to select the Sir2002 input file (.SIR). 

The user can edit this file by means of  the button

before starting  the run  by clicking on the GO button.

Old Project

The file selection window will be opened in order to select an old project file:

Recent Projects

Sir2002 stores the name of the 5 most recent projects opened by the program. The user can select among them.

Import

Export

Sir2002 can produce files for different programs or applications:

  Shelx (a complete input file)
  Crystals (coordinate file)
  XtalView ( reflections and map files)
  CCP4 (map file)
  PDB (coordinate file)
  CAOS (coordinate file)
  PostScript (image of the structure)
  HPGL (image of the structure)
  Shakal (a complete input file)
  Moldraw (a complete input file)
  XYZ (coordinate file)

Save

The current project file or model is saved. It can be restored, in case of troubles, using the Restore feature.

If the user saves the project file, the following window is shown:

If the user saves the model, the following window is shown:

Restore

A previously saved project file or model is restored. 

If a project is already open, the corresponding saved file will be restored and the following window will be shown:

otherwise a file selection window will be available to select the saved file:

If the user restores the model, the following window is shown:

View output file

It can be used to view the output file when the toolbar is insensitive.

Exit

This is used to exit the program. All relevant informations will be stored and saved in the project (.BIN) file: