TpxFileHeader Struct Reference

#include <gromacs/fileio/tpxio.h>

Description

First part of the TPR file structure containing information about the general aspect of the system.

Public Attributes
bool	bIr = false
	Non zero if input_rec is present.
bool	bBox = false
	Non zero if a box is present.
bool	bTop = false
	Non zero if a topology is present.
bool	bX = false
	Non zero if coordinates are present.
bool	bV = false
	Non zero if velocities are present.
bool	bF = false
	Non zero if forces are present (no longer supported, but retained so old .tpr can be read)
int	natoms = 0
	The total number of atoms.
int	ngtc = 0
	The number of temperature coupling groups.
real	lambda = 0
	Current value of lambda.
int	fep_state = 0
	Current value of the alchemical state - not yet printed out.
int64_t	sizeOfTprBody = 0
	Size of the TPR body in chars (equal to number of bytes) during I/O.
int	fileVersion = 0
	File version.
int	fileGeneration = 0
	File generation.
bool	isDouble = false
	If the tpr file was written in double precision.

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The documentation for this struct was generated from the following file:

• src/gromacs/fileio/tpxio.h