Gromacs  2023.2
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
List of all members | Public Attributes
TpxFileHeader Struct Reference

#include <gromacs/fileio/tpxio.h>


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

When adding to or making breaking changes to reading this struct, update TpxGeneration.

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: