FileOrganization

Select a code name for the compound to identify their data files. To run the program, introduce XLENS07 followed by this code (separated by a blank) in the command line. The I/O files of XLENS/XLENSG are shown in the diagram below.




Schematic diagram showing the file organization of XLENS



The two input files are code.CDR and code.HKL:


File code.CDR contains the crystal data and the control parameters of the program and will be described in detail in the next section and you can use the XLENSG program to do an input file in easy way.

File code.HKL includes the intensity data. Preferably only reflection data belonging to one asymmetrical unit of reciprocal space must be included with the systematically absent reflections removed. There must be one reflection per line. Reflections with negative F- or F2 values are skipped. The type of input format is indicated with the keyword IHKL in file code.CDR (see there for supported input formats). The internal structure of code.HKL is compatible with files *.HKL of the least-squares program SHELXL-93. File code.POW replaces code.HKL in the PW mode.


The output ASCII files are code.LPT, code.PKS, code.FAS,  code.MAP and code.FST:

File code.LPT is the printer output file with the complete results of the calculations. At the end it prints a copy of file code.CDR.

File code.PKS contains the atomic coordinates of the solution with the lowest R-value. 

File code.FAS. For certain special applications it may be useful to have at one's disposal the refined phase values. These are written in this file.

File code.FST is the input file for program FStudio (Crystal structure Drawing) in the FullProf Suite.

File code.MAP. File with the Fourier map that can be directly processed either by program FAN of the FROG-PC series or program GFourier in the FullProf Suite.

Copyright © 2010, Jordi Rius & FullProf Suite Team