CRYSTALS
manuals

Contents

+ Frequently Asked Questions + Crystals Primer + Crystals User Guide + Crystals Manual
Cameron Manual
1. Introduction 2. How To Get Started
3. Data Input
4. Outputting Data 5. Editing The Atom List 6. Obeying Files 7. Archiving And Retrieving Views 8. Graphical Output Devices 9. View Direction Control 10. Include And Exclude 11. Drawing Style Control 12. Connectivity Control 13. Control Of Colour 14. Atom Labelling 15. Other Picture Controlling Commands 16. Symmetry Input 17. Crystal Packing Commands 18. Add And Move - Further Symmetry Related Commands 19. Distance And Angle Calculations 20. Information On Data Held Within The Program 21. Group Definitions 22. Miscellaneous Commands 23. How To Stop The Program 24. Menu Definition File 25. Some Useful Ideas 26. Cameron Manual
+ Menu and toolbar + Getting Started + Crystals Worked Examples + Index

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Wednesday 27 April 2011

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Cameron Manual

Chapter 3: Data Input

3.1: Input of CRYSTALS List 5 files

At present data is read from CRYSTALS generated LIST5 files and CSSR files (see the CRYSTALS manual).

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3.1: Input of CRYSTALS List 5 files

These files do not contain information on the dimensions of the unit cell. It is therefore necessary to use CELL to enter this information prior to the reading of the list 5 file.

INPUT
CELL The syntax of this sub-command is :- 
INPUT CELL a b c alpha beta gamma


ie we require six arguments - cell dimensions in angstroms and angles in degrees. Their values are assigned as shown above.

LIST5 This command requires as its argument the name of the file that contains the atomic coordinates. The syntax is :- 
LIST5 filename.L5


NB The LIST5 command will not be accepted without the previous command CELL.

CSSR

CSSR files are input by using INPUT CSSR. As with LIST5 files above it is advisable to input the symmetry information before inputting the atomic coordinates.

Related commands : OBEY, OUTPUT



© Copyright Chemical Crystallography Laboratory, Oxford, 2011. Comments or queries to Richard Cooper - richard.cooper@chem.ox.ac.uk Telephone +44 1865 285019. This page last changed on Wednesday 27 April 2011.