SourceForge.net Logo
MCCCS Towhee (unitcell)

 

 

Overview
    This section explains the unitcell Towhee utility program. This program is used to take a towhee_coords file and duplicate it any number of times in the x, y, and z dimensions in order to perform a larger simulation.
Compiling
    unitcell may be compiled using the Utility Makefile
      cd /towheebase/Utils
      make unitcell
    This will create the unitcell.x executable which can then be run from the command line.
Features
    When you run this program from the command line it will ask you a number of questions about the towhee_coords file that you wish to duplicate. Those questions and a discussion of the available options are listed here. The input file is towhee_coords and the output file is towhee_newcoords.
    Enter the original unit cell x-dimension (double precision)
      The length of the box in the x-dimension in the original unit cell.
    Enter the original unit cell y-dimension (double precision)
      The length of the box in the y-dimension in the original unit cell.
    Enter the original unit cell z-dimension (double precision)
      The length of the box in the z-dimension in the original unit cell.
    Enter the number of atoms in the original unit cell (integer)
      The number of atoms in the original towhee_coords file.
    Enter the number of new duplicates in the x-dimension (integer)
      The number of times to reproduce this unit cell in the x-dimension.
    Enter the number of new duplicates in the y-dimension (integer)
      The number of times to reproduce this unit cell in the y-dimension.
    Enter the number of new duplicates in the z-dimension (integer)
      The number of times to reproduce this unit cell in the z-dimension.
Return to the Utility Summary page

 


Send comments to: Marcus G. Martin
Last updated: June 11, 2009