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

source code

Converts a MaterialsStudio Discover or Forcite Trajectory into a MMTK NetCDFFile.

Instance Methods | [hide private]
__init__(self, module, xtdxsdFile, histrjFile, outputFile, subselection=None) The constructor. | source code
createCluster(self, at, clust) | source code
readXTDFile(self) Reads the Materials Studio XTD or XSD file and set up the universe from which the NetCDF MMTK trajectory will be written. | source code
readHISFile(self) Reads a Materials Studio HIS file and fills up the NetCDF trajectory file. | source code
readTRJFile(self) Reads a Materials Studio HIS file and fills up the NetCDF trajectory file. | source code
__convert(self) Performs the actual conversion. | source code

Class Variables | [hide private]
| atomLineFormat = `FortranFormat('A5,1X,F14.9,1X,F14.9,1X,F14.9,`...``

Method Details | [hide private]

### __init__(self, module, xtdxsdFile, histrjFile, outputFile, subselection=None) (Constructor) | source code
The constructor. Will do the conversion. Parameters: `module` (string) - a string being one of 'Discover' or 'Forcite' specifying which module of MaterialsStudio the trajectory is coming from. `xtdxsdFile` (string) - the MaterialsStudio XTD or XSD file name of the trajectory to convert. `histrjFile` (string) - the MaterialsStudio HIS (Discover) or TRJ (Forcite) file name of the trajectory to convert. `outputFile` (string) - the name of MMTK NetCDF trajectory output file. `subselection` (list) - if not None, list of the indexes (integer >= 1) of the atoms to select when writing out the MMTK trajectory. The order being the one defined in the XTD/XSD file.

### readXTDFile(self) | source code
Reads the Materials Studio XTD or XSD file and set up the universe from which the NetCDF MMTK trajectory will be written. Note: the XTD and XSD file are xml file.

Class Variable Details | [hide private]

  ### atomLineFormat Value:
      FortranFormat('A5,1X,F14.9,1X,F14.9,1X,F14.9,1X,A4,1X,A7,A7,1X,A2,1X,F
      6.3')