Package nMOLDYN :: Package Core :: Module IOFiles :: Class DL_POLYConverter |
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[frames] | no frames]

# Class DL_POLYConverter

source code

Converts a DL_POLY Trajectory into a MMTK NetCDFFile.

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

Method Details | [hide private]

### __init__(self, fieldFile, historyFile, outputFile, specialAtoms={}) (Constructor) | source code
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 ...