EXPO2014 recognizes the following commands:
%window |
Graphic window is required (default choice) |
%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 output file adding the appropriate extension to the structure name: string.out |
%job caption |
A caption is printed in the output file |
The ALLTRIALS procedure |
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Preparation of data |
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Indexing by N-TREOR09 |
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Indexing by DICVOL06 |
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Indexing by McMaille |
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Extraction of the integrated intensities |
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Normalization of the integrated intensities |
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Structure invariants estimate |
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Phasing by tangent formula | |
Fourier map calculation and crystal structure optimization |
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Structure model completion in case of polyhedral and/or tetrahedral coordinated structure by POLPO1 and POLPO2 procedures |
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%end |
End of the input file |
%continue |
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 |
%fragment filename.xxx |
Importing a structure model in a format (xxx=cif, mol, …). |
Patterson map calculation |
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The RAMM procedure |
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The peak labelling procedure |
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Structure solution by Direct Space methods |
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Direct Methods combined with Simulated Annealing |
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%export filename.xxx |
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 %data 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 synchrotron %continue %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 %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 %fragment paracetamol.mol %sannel %export paracetamol.hkl %export paracetamol.cif