Commands of EXPO2014 and their use

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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:
string.bin -> binary file
string.out -> output file
If this command is not used the default string "STRUCT" (instead of the name of the structure) is used to create file names

%JOB caption

A caption is printed in the output

%INITIALIZE

Initialize the direct access file (to override previous results and data)

%DATA

Data input routine

%NTREOR

Indexing routine

%EXTRACTION

Integrated intensities extraction routine

%NORMAL

Normalization routine

%INVARIANTS

Invariants routine

%PHASE

Converge-tangent routine

%FOURIER

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

Patterson map calculation routine

%REFINE

Fourier/Least-Squares restart routine

%RECYCLE

Extraction recycle routine

%SANNEL

direct space routines

%SDIRECT

Direct Methods combined with direct space routine

%EXPORT filename.xxx

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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