- + 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. Graphical Output Devices
- 8. View Direction Control
- 9. Include And Exclude
- 10. Drawing Style Control
- 11. Connectivity Control
- 12. Control Of Colour
- 13. Atom Labelling
- 14. Other Picture Controlling Commands
- 15. Symmetry Input
- 16. Crystal Packing Commands
- 17. Add And Move - Further Symmetry Related Commands
- 18. Distance And Angle Calculations
- 19. Information On Data Held Within The Program
- 20. Group Definitions
- 21. Miscellaneous Commands
- 22. How To Stop The Program
- 23. Menu Definition File
- 24. Some Useful Ideas
- 2. How To Get Started
- + Index
- Fri Jun 2 2000
- + Crystals Primer
Cameron Manual
Chapter 3: Data Input
At present data is read from CRYSTALS generated LIST5 files and CSSR files.
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 nnnn.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