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.
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.

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

• src/gromacs/pulling/pull_rotation.cpp