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gmx_enfrot Struct Reference
+ Collaboration diagram for gmx_enfrot:

Description

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.
 
realmbuf = nullptr
 Masses buffer variable for sorting.
 
sort_along_vec_tdata = nullptr
 Buffer variable needed for position sorting.
 
realmpi_inbuf = nullptr
 MPI buffer.
 
realmpi_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_enfrotgrpenfrotgrp
 Stores working data per group.
 

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