Commands of EXPO2014 and their use
The input file name for EXPO2014 is constituted by the name of the structure to analyze followed by the suffix .exp, i.e.
name.exp
The input consists of a sequence of commands, directives and comments. The commands are headed by '%' character and directives must follow the related command.
For the default run see Example 1.
EXPO recognizes the following commands:
%WINDOW |
Graphic window is required |
%NOWINDOW |
Graphic window is suppressed |
%STRUCTURE string |
This command is used to specify the name of the structure to investigate. The program creates the name of the files adding the appropriate extension to the structure name. The file names are: |
%JOB caption |
A caption is printed in the output |
%INITIALIZE |
Initialize the direct access file (to override previous results and data) |
Data input routine |
|
%NTREOR |
Indexing routine |
Integrated intensities extraction routine |
|
Normalization routine |
|
Invariants routine |
|
Converge-tangent routine |
|
Fourier/Least-Squares routine |
|
%MENU |
|
%END |
End of the input file |
%CONTINUE |
The program runs in default conditions from the last given command up to the end |
Patterson map calculation routine |
|
%REFINE |
Fourier/Least-Squares restart routine |
%RECYCLE |
Extraction recycle routine |
direct space routines |
|
Direct Methods combined with direct space routine |
|
Export files (xxx=hkl,cif,xyz,frac) |
Directives are described below, in the sections dedicated to the various routines.
All commands and directives are in free format (between columns 1-80) and are cases independent. Only the first four characters are significant. The keywords can start in any position. If the first non-blank character is ">", then the record is interpreted as a comment.
EXPO2014 preserves intermediate results in the file named name.bin (binary file or project file). For example, if invariant estimates have been already obtained during a previous run of EXPO2014, in a new run the command %INVARIANTS can be omitted.
Commands can be given in any order, under the following conditions:
The minimal information needed by EXPO2014 for a full run (from indexing to structure solution) is constituted by (see Example 1):
EXPO2014 prints results in a file named name.out.
Add '%EXPORT filename.xxx' in the input file to export files. Filename is the name of file to export and xxx define the type of file. Use xxx=cif, xyz, frac to export structure model respectively in cif file, xyz cartesian coordinates, fractional coordinates; use xxx=hkl to export file with hkl, extracted structure factors, calculated structure factors, phases from the obtained model.
In the following example, the command export before '%data' is used to export hkl and cif file and it will be processed only at the end of structure solution process with Direct Methods.
%structure cime
%job structure cime
%init
%export cime.hkl
%export cime.cif
%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
An other example in case of structure solution with Simulated Annealing
%Structure paracetamol
%Job paracetamol
%Initialize%Initialize
%export paracetamol.hkl
%export paracetamol.cif
%Data
Cell 7.100 9.380 11.708 90.0 97.42 90.0
SpaceGroup p 21/n
Content c 32 o 8 n 4 h 36
Pattern paracetamol.pow
Wavelength 1.54056
%extraction
%normal
%fragment paracetamol.mol
%sannel
%continue
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