domdec_box.cpp File Reference

#include "gmxpre.h"
#include "gromacs/domdec/domdec.h"
#include "gromacs/domdec/domdec_network.h"
#include "gromacs/domdec/domdec_struct.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/math/functions.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/nsgrid.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/utility/fatalerror.h"

Include dependency graph for domdec_box.cpp:

Description

This file defines functions used by the domdec module for (bounding) box and pbc information generation.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Functions
static void	calc_cgcm_av_stddev (const t_block *cgs, int n, const rvec *x, rvec av, rvec stddev, t_commrec *cr_sum)
	Calculates the average and standard deviation in 3D of n charge groups.
static void	set_tric_dir (const ivec *dd_nc, gmx_ddbox_t *ddbox, const matrix box)
	Determines if dimensions require triclinic treatment and stores this info in ddbox.
static void	low_set_ddbox (const t_inputrec *ir, const ivec *dd_nc, const matrix box, gmx_bool bCalcUnboundedSize, int ncg, const t_block *cgs, const rvec *x, t_commrec *cr_sum, gmx_ddbox_t *ddbox)
	This function calculates bounding box and pbc info and populates ddbox.
void	set_ddbox (gmx_domdec_t *dd, gmx_bool bMasterState, t_commrec *cr_sum, const t_inputrec *ir, const matrix box, gmx_bool bCalcUnboundedSize, const t_block *cgs, const rvec *x, gmx_ddbox_t *ddbox)
	Set the box and PBC data in ddbox.
void	set_ddbox_cr (t_commrec *cr, const ivec *dd_nc, const t_inputrec *ir, const matrix box, const t_block *cgs, const rvec *x, gmx_ddbox_t *ddbox)
	Set the box and PBC data in ddbox.