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

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Converts a VASP Trajectory into a MMTK NetCDFFile.

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