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CRYSTALS manual
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Cameron Manual
Chapter 3: Data Input
At present data is read from CRYSTALS generated LIST5 files and CSSR files (see the CRYSTALS manual).
[Top] [Index] Manuals generated on Wednesday 8 November 2006
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 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 filename.L5
NB The LIST5 command will not be accepted without the previous command
CELL.
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
[Introduction | How To Get Started | Data Input | Outputting Data | Editing The Atom List | Obeying Files | Archiving And Retrieving Views | Graphical Output Devices | View Direction Control | Include And Exclude | Drawing Style Control | Connectivity Control | Control Of Colour | Atom Labelling | Other Picture Controlling Commands | Symmetry Input | Crystal Packing Commands | Add And Move - Further Symmetry Related Commands | Distance And Angle Calculations | Information On Data Held Within The Program | Group Definitions | Miscellaneous Commands | How To Stop The Program | Menu Definition File | Some Useful Ideas ]
