MOLDRAW: a program to display and manipulate molecular and crystalline structures

 

by Piero UGLIENGO  University of Torino - Dipartimento Chimica. Via P. Giuria 7 -10125 Torino. ITALY

MS Windows (Linux & Mac OS X) - 
http://www.moldraw.unito.it  

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Topics

New structure
Saving
Merging
Perspective
Crystal cell
Crystal box
Manipulation
Fragments
Cutting planes
Cutting circle
Cutting sphere
Cell editing
Add atoms
Gaussian98
CRYSTAL
MOPAC
VASP
Nice pictures
Chime structures
Jmol structures
Viewing

Cutting structures outside/inside a circle


 

Cutting outside a circle

 

There are cases in which one would like to delete all atoms outside a circle defined in the X-Y plane. With this option all atoms which are within the circle will be conserved irrespective of their Z value. The case of quartz is shown below. This is achieved by (Edit--->Delete atoms in  a region...) menu. Then click a button in the dialog bar (Circle cut region--->Outside) and click a point in space (in this case close to the center of masses). Move the mouse so that a circle of variable radius is defined. By clicking the right-button mouse all atoms outside the circle will be deleted. The final results is shown in the fifth and sixth thumbnail below: the latter is the final structure rotated by 90 degree around the Y axis to show that all atoms within the defined circle are still present, irrespective of their Z-coordinate. 

 

 


 

Cutting inside a circle

 

At variance with the previous case, sometimes one would like to delete all atoms inside a circle defined in the X-Y plane. The procedure is the same as explained for the case above. Instead of pressing the button (Circle cut region--->Outside) in the dialog box press the (Circle cut region--->Inside). All atoms within the defined circle will be removed, irrespective of their Z-coordinate. The pictures below show the last two steps in the procedure in which the last picture highlights the circular "hole" left in the structure.

 

 



 


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