Gromacs
2024.3
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Enforced rotation data for all groups.
Public Attributes | |
const t_rot * | rot = nullptr |
Input parameters. | |
int | nstrout |
Output period for main rotation outfile. | |
int | nstsout |
Output period for per-slab data. | |
FILE * | out_rot = nullptr |
Output file for rotation data. | |
FILE * | out_torque = nullptr |
Output file for torque data. | |
FILE * | out_angles = nullptr |
Output file for slab angles for flexible type. | |
FILE * | out_slabs = nullptr |
Output file for slab centers. | |
int | bufsize = 0 |
Allocation size of buf. | |
rvec * | xbuf = nullptr |
Coordinate buffer variable for sorting. | |
real * | mbuf = nullptr |
Masses buffer variable for sorting. | |
sort_along_vec_t * | data = nullptr |
Buffer variable needed for position sorting. | |
real * | mpi_inbuf = nullptr |
MPI buffer. | |
real * | mpi_outbuf = nullptr |
MPI buffer. | |
int | mpi_bufsize = 0 |
Allocation size of in & outbuf. | |
gmx_bool | restartWithAppending = false |
If true, append output files. | |
gmx_bool | bOut = false |
Used to skip first output when appending to avoid duplicate entries in rotation outfiles. | |
std::vector< gmx_enfrotgrp > | enfrotgrp |
Stores working data per group. | |