chem cryst
CRYSTALS manual
University of Oxford

Cameron Manual

Chapter 2: How To Get Started

There is a basic 'startup' procedure that can be followed in order to get a picture on to the screen. The following steps are required :-

 1)      Load in a spacegroup if required
 2)      Load in the unit cell dimensions
 3)      Load in the atomic coordinates
 4)      Select an output device
 5)      Set the atom drawing style to BALL
 6)      Draw a picture
 

This can be accomplished with the following commands, which are illustrated for a compound which has a spacegroup P 21, unit cell parameters a=6.0, b=7.0, c=8.0, alpha=90, beta=115, gamma=90. The atomic coordinates are held in a "list5" type file NIGEL.L5.

 SPACEGROUP P 21
 INPUT
 CELL 6 7 8 90 115 90
 LIST5 NIGEL.L5
 DEVICE VGA
 BALL ALL
 FILL
 VIEW
 

From here the view direction can be controlled via XROT, YROT, ZROT or CURSOR. If you require a picture of all the atoms in the unit cell, and the unit cell also displayed, the commands are :-

 PACK CELL
 INCLUDE CELL
 VIEW
 

[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 ]