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

source code

    This module implements IO-related classes, functions and procedures.

    Classes:
        * TemporaryFile            : creates a temporary file stroring the evolution of an analysis.
        * EndOfFile                : an empty dummy class used by |DCDReader|.
        * FortranBinaryFile        : sets up a binary file reader.
        * DCDFile                  : sets up a DCD file reader.
        * AmberNetCDFConverter     : converts a trajectory from Amber > 9 to a MMTK NetCDF trajectory.
        * CHARMMConverter          : converts a trajectory from CHARMM to a MMTK NetCDF trajectory.
        * DL_POLYConverter         : converts a trajectory from DL_POLY > 9 to a MMTK NetCDF trajectory.
        * MaterialsStudioConverter : converts a trajectory from MaterialsStudio > 9 to a MMTK NetCDF trajectory.
        * NAMDConverter            : converts a trajectory from NAMD to a MMTK NetCDF trajectory.
        * VASPConverter            : converts a trajectory from VASP > 9 to a MMTK NetCDF trajectory.

    Procedures:
        * convertNetCDFToASCII: converts a NetCDF file into an ASCII file.
        * convertASCIIToNetCDF: converts an ASCII file into a NetCDF file.

Classes | [hide private]
| TemporaryFile Creates a temporary file used to monitor (progress, start, end ...) an analysis.
| EndOfFile
| FortranBinaryFile Sets up a Fortran binary file reader.
| DCDFile Sets up a DCD file reader.
| AmberNetCDFConverter Converts an Amber NetCDF Trajectory into a MMTK NetCDFFile.
| CHARMMConverter Converts a CHARMM Trajectory into a MMTK NetCDFFile.
| DL_POLYConverter Converts a DL_POLY Trajectory into a MMTK NetCDFFile.
| MaterialsStudioConverter Converts a MaterialsStudio Discover or Forcite Trajectory into a MMTK NetCDFFile.
| NAMDConverter Converts a NAMD Trajectory into a MMTK NetCDFFile.
| VASPConverter Converts a VASP Trajectory into a MMTK NetCDFFile.

Functions | [hide private]
convertNetCDFToASCII(inputFile, outputFile, variables, floatPrecision=9, doublePrecision=17) Converts a file in NetCDF format to a file in ASCII/CDL format using the ncdump program provided with the netcdf library. | source code
convertASCIIToNetCDF(inputFile, outputFile) Converts a file in ASCII format to a file in NetCDF format using the ncgen program provided with the netcdf library. | source code

Function Details | [hide private]

### convertNetCDFToASCII(inputFile, outputFile, variables, floatPrecision=9, doublePrecision=17) | source code
Converts a file in NetCDF format to a file in ASCII/CDL format using the ncdump program provided with the netcdf library. Parameters: `inputFile` (string) - the name of the NetCDF input file. `outputFile` (string) - the name of the CDL output file. `variables` (list) - list of the NetCDF variables names (string) to extract from the NetCDF file for conversion. `floatPrecision` (integer) - the precision on the float numbers. `doublePrecision` (integer) - the precision on the double numbers.

### convertASCIIToNetCDF(inputFile, outputFile) | source code
Converts a file in ASCII format to a file in NetCDF format using the ncgen program provided with the netcdf library. Parameters: `inputFile` (string) - the name of the NetCDF input file. `outputFile` (string) - the name of the CDL output file.