Package nMOLDYN :: Package Core :: Module IOFiles :: Class DL_POLYConverter
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Class DL_POLYConverter

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Converts a DL_POLY Trajectory into a MMTK NetCDFFile.

Instance Methods [hide private]
 
__init__(self, fieldFile, historyFile, outputFile, specialAtoms={})
The constructor.
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__readFIELD(self)
Reads the DL_POLY FIELD file that contains informations about the system.
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__readHISTORY(self)
Reads the HISTORY file and write the output trajectory frame by frame.
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__convert(self)
Performs the actual conversion.
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Method Details [hide private]

__init__(self, fieldFile, historyFile, outputFile, specialAtoms={})
(Constructor)

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The constructor. Will do the conversion.

Parameters:
  • fieldFile (string) - the DL_POLY FIELD file name of the trajectory to convert.
  • historyFile (string) - the DL_POLY HISTORY file name of the trajectory to convert.
  • outputFile (string) - the name of MMTK NetCDF trajectory output file.
  • specialAtoms (dict) - dictionnary of the form {s1 : e1, s2 : e2 ...} where 's1', 's2' ... and 'e1', 'e2' ... are respectively the DL_POLY name and the symbol of atoms 1, 2 ...