Commands of EXPO2014

EXPO2014 recognizes the following commands:


Graphic window is required (default choice)


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 output file adding the appropriate extension to the structure name: string.out 
If this command is not used the default string “STRUCT” (instead of the name of the structure) is used to create the name of the output file

%job caption

A caption is printed in the output file


The ALLTRIALS procedure


Preparation of data


Indexing by N-TREOR09


Indexing by DICVOL06


Indexing by McMaille 


Extraction of the integrated intensities


Normalization of the integrated intensities


Structure invariants estimate


Phasing by tangent formula


Fourier map calculation and crystal structure optimization


Structure model completion in case of polyhedral and/or tetrahedral coordinated structure by POLPO1 and POLPO2 procedures


End of the input file


The program runs in default conditions from the last given command up to the end. (If located after the directives of the %data command, it is equivalent to the following sequence of commands: %extraction, %normal, %invariants, %phase, %fourier). If reflections or ref2 directives are used in %data command, %continue corresponds to sequential execution of %normal, %invariants, %phase, %fourier


Importing a structure model in a format (xxx=cif, mol, ).


Patterson map calculation


The RAMM procedure


The peak labelling procedure


Structure solution by Direct Space methods


Direct Methods combined with Simulated Annealing


Exporting files (xxx=hkl, cif, xyz, …)

To each command some directives correspond, usually used for activating non-default procedures. The description of the directives is given in each section corresponding to a command.

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 ‘>’ or ‘!’ or ‘#’, then the record is interpreted as a comment. Blank line are permitted and tab characters are treated as whitespace.

Commands must be given under the following conditions:

  • %data must be present; 
  • %extraction must follow %data;
  • %normal must follow %extraction;
  • %invariants must follow %normal;
  • %phase must follow %invariants;
  • %fourier must follow %phase;
  • %patterson must follow %normal;
  • %sannel must follow %data;
  • %sdirect must follow %data;
  • %polyhedra must follow %extraction and %fragment;
  • %label must follow %extraction and %fragment.

The minimal information needed by EXPO2014 for a full run, from indexing to structure solution by Direct Methods, is given in  Tutorial 1.

The minimal information needed by EXPO2014 for solving a structure by direct space methods is given in  Tutorial 3.

EXPO2014 prints results in the string.out file.

Example 1.
Use of the command %export in the structure solution process by Direct Methods

%structure cime
%job structure cime
 pattern cime.pow
 content s 4 c 40 n 24 h 64
 wavelength 1.52904
 cell     10.6986  18.8181 6.8246  90.000   111.284    90.000
 spacegroup p 21/n
%export cime.hkl
%export cime.cif

Example 2
Use of the command %export in the structure solution process by Direct Space methods

%Structure paracetamol
%Job paracetamol
 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
%fragment paracetamol.mol
%export paracetamol.hkl 
%export paracetamol.cif