mdio.h File Reference

Molecular dynamics I/O library. More...

#include "mdio/file.h"
#include "mdio/config.h"
#include "mdio/param.h"
#include "mdio/topo.h"
#include "mdio/pdbcoord.h"
#include "mdio/bincoord.h"
#include "mdio/dcd.h"

Go to the source code of this file.

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Detailed Description

Molecular dynamics I/O library.

Author:

David J. Hardy

Date:

2003-2005

The MDIO library contains easily used file readers and writers for some basic file formats, utilizing the MDAPI data structures. In particular, the arrays of force field parameter and topology data types from mdapi/mdtypes.h are correctly populated and cross-indexed.

The MDIO library is object-oriented. The following "classes" are provided to read and/or write the various types of files:

• mdio_Config_t - reading NAMD-style configuration files (i.e. keyword = value)
• mdio_Param_t - reading X-Plor force field parameter files
• mdio_Topo_t - reading X-Plor PSF "topology" files
• mdio_Pdbcoord_t - reading and writing PDB coordinate files
• mdio_Bincoord_t - reading and writing NAMD binary coordinate files
• mdio_Dcd_t - writing DCD trajectory files (less than 2 GB in size)

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