lamp_mac/ATOMS/
xdatcar.pro
top xdatcar
result = xdatcar(file_out, real=real)
******* ******* ** User callable ** ** The call is e.g. w1=xdatcar(/real, 'filename') ** ** files read automatically are CONTCAR and XDATCAR ** XDATCAR contains nframes ** CONTCAR gives scale factor, cell matrix, numbers of particles ** 'filename' will contain list of coordinates for python/xMoldyn ** keyword /real used to write continuous real (Cartesian) coords ** to workspace, default is fractional
Parameters
- file_out
Keywords
- real
File attributes
Modification date: | Tue Oct 1 14:45:53 2013 |
Lines: | 105 |