s_mdgrid Struct Reference

#include <mdpbase.h>

Data Fields
float ***	gridvalues
float *	origin
int	nx
int	ny
int	nz
float	resolution
int	n_snapshots

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Detailed Description

Structure handle for the grid

Definition at line 84 of file mdpbase.h.

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Field Documentation

float*** s_mdgrid::gridvalues

values of the md grid (i.e. number of alpha spheres nearby

Definition at line 86 of file mdpbase.h.

Referenced by calculate_md_dens_grid(), init_md_grid(), normalize_grid(), project_grid_on_atoms(), reset_grid(), update_md_grid(), and write_md_grid().

float* s_mdgrid::origin

origin of the grid (3 positons, xyz)

Definition at line 87 of file mdpbase.h.

Referenced by calculate_md_dens_grid(), init_md_grid(), project_grid_on_atoms(), update_md_grid(), and write_md_grid().

int s_mdgrid::nx

Definition at line 88 of file mdpbase.h.

Referenced by init_md_grid(), normalize_grid(), reset_grid(), and write_md_grid().

int s_mdgrid::ny

Definition at line 88 of file mdpbase.h.

Referenced by init_md_grid(), normalize_grid(), reset_grid(), and write_md_grid().

int s_mdgrid::nz

gridsize at the x, y, z axis

Definition at line 88 of file mdpbase.h.

Referenced by init_md_grid(), normalize_grid(), reset_grid(), and write_md_grid().

float s_mdgrid::resolution

resolution of the grid; in general 1A

Definition at line 89 of file mdpbase.h.

Referenced by calculate_md_dens_grid(), init_md_grid(), project_grid_on_atoms(), update_md_grid(), and write_md_grid().

int s_mdgrid::n_snapshots

number of snapshots of the trajectory

Definition at line 90 of file mdpbase.h.

Referenced by mdpocket_detect(), and project_grid_on_atoms().

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

• mdpbase.h