Package nMOLDYN :: Package Core :: Module IOFiles :: Class VASPConverter |
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# Class VASPConverter

source code

Converts a VASP Trajectory into a MMTK NetCDFFile.

Instance Methods | [hide private]
__init__(self, contcarFile, xdatcarFile, outputFile, atomContents) The constructor. | source code
__convert(self) Performs the actual conversion. | source code

Method Details | [hide private]

### __init__(self, contcarFile, xdatcarFile, outputFile, atomContents) (Constructor) | source code
The constructor. Will do the conversion. Parameters: `contcarFile` (string) - the VASP CONTCAR or POSCAR file name of the trajectory to convert. `xdatcarFile` (string) - the VASP XDATCAR file name of the trajectory to convert. `outputFile` (string) - the name of MMTK NetCDF trajectory output file. `atomContents` (list) - List of the element names (string) in the order they appear in the trajectory.