lamp_mac/ATOMS/
xdatcar5.pro
top xdatcar5
result = xdatcar5(nframes, real=real, cont=cont, xfile=xfile)
******* ******** ** 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 ** keyword /cont used to write continuous fractional coords ** to workspace ** modified Jan 2010 to read long trajectories using long integer frame loops ** check to see whether cfile and xfile are set to determine ** contcar and xdatcar files ** only to read VASP 5.0 files ** nframes as parameter, all else from input files 21/7/2010 JDF ** modified 29/6/2012 by MJ to read XDATCAR file from VASP5.2, no need for CONTCAR
Parameters
- nframes
Keywords
- real
- cont
- xfile
File attributes
Modification date: | Tue Oct 1 14:45:53 2013 |
Lines: | 152 |