Gromacs
2026.0-dev-20241213-9ac17bb
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#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. | |