Gromacs  2020.4
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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.
 

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