Load input file

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Load input file for Structure Solution with Direct Methods

       To run EXPO2011 for structure solution you need to create an input file (*.exp).  You can create an input file accessing by graphic interface and selecting the creation of a new project by the menu "File" > "New".

You must specify the structure name, the profile counts filename and his format, the type of radiation source. It is supposed that the cell parameters and the space group have been determined before so fill the frame 'Cell Parameters' and 'Space Group'. Activate the check buttons 'Structure Solution' if you intend to perform the crystal structure solution process with the Direct Methods. Otherwise use the button 'Open' to import an existing input exp, for example you could load the file cime.exp already existing in the directory examples. The following picture is an example for the crystal structure determination of the cimetidine. The powder data file cime.pow is in the directory 'examples'.

Simulated Annealing by 'New Project' window


When you press the button 'Save' an input file cime.exp will be created and automatically loaded by the program for the structure solution process by DM.

%structure cime
%job Job: structure cime
%init
%data
pattern cime.pow
cont s 4 c 40 n 24 h 64
wave 1.52904
cell     10.6986  18.8181 6.8246       90.000   111.284    90.000
space p 21/n
sync
%continue


You can read the meaning of lines of the input file in the chapter "command and their use" of this manual. Alternatively you can you can edit a new input file or modify an exiting input file with a text editor and save it with extension '.exp'. Once a time the input file has been created, load the exp input file from menu 'File' > 'Load & Go'.

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