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ComputeOccupancyMap_t Struct Reference

List of all members.

Public Attributes
float *	map
int	mx
int	my
int	mz
float	lx
float	ly
float	lz
float	x0
float	y0
float	z0
float	ax [3]
float	ay [3]
float	az [3]
float	alignmat [16]
int	num_coords
const float *	coords
const int *	vdw_type
const float *	vdw_params
const float *	probe_vdw_params
const float *	conformers
int	num_probes
int	num_conformers
float	cutoff
float	extcutoff
float	excl_dist
float	excl_energy
int	kstart
int	kstop
float	hx
float	hy
float	hz
float	bx
float	by
float	bz
float	bx_1
float	by_1
float	bz_1
int	mpblx
int	mpbly
int	mpblz
int	cpu_only
BinOfAtoms *	bin
BinOfAtoms *	bin_zero
char *	bincnt
char *	bincnt_zero
int	nbx
int	nby
int	nbz
int	padx
int	pady
int	padz
char *	bin_offsets
int	num_bin_offsets
AtomPosType *	extra
int	num_extras
char *	exclusions

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Member Data Documentation

float ComputeOccupancyMap_t::alignmat[16]

Definition at line 77 of file VolMapCreateILS.C.

float ComputeOccupancyMap_t::ax[3]

Definition at line 76 of file VolMapCreateILS.C.

float ComputeOccupancyMap_t::ay[3]

Definition at line 76 of file VolMapCreateILS.C.

float ComputeOccupancyMap_t::az[3]

Definition at line 76 of file VolMapCreateILS.C.

BinOfAtoms* ComputeOccupancyMap_t::bin

Definition at line 116 of file VolMapCreateILS.C. Referenced by ComputeOccupancyMap_cleanup, ComputeOccupancyMap_setup, and fill_atom_bins.

char* ComputeOccupancyMap_t::bin_offsets

Definition at line 124 of file VolMapCreateILS.C. Referenced by compute_occupancy_monoatom, compute_occupancy_multiatom, ComputeOccupancyMap_cleanup, ComputeOccupancyMap_setup, find_energy_exclusions, and tighten_bin_neighborhood.

BinOfAtoms* ComputeOccupancyMap_t::bin_zero

Definition at line 117 of file VolMapCreateILS.C. Referenced by compute_occupancy_monoatom, compute_occupancy_multiatom, ComputeOccupancyMap_setup, fill_atom_bins, find_distance_exclusions, and find_energy_exclusions.

char* ComputeOccupancyMap_t::bincnt

Definition at line 118 of file VolMapCreateILS.C. Referenced by atom_bin_stats, ComputeOccupancyMap_cleanup, ComputeOccupancyMap_setup, fill_atom_bins, and write_bin_histogram_map.

char* ComputeOccupancyMap_t::bincnt_zero

Definition at line 119 of file VolMapCreateILS.C. Referenced by ComputeOccupancyMap_setup, and fill_atom_bins.

float ComputeOccupancyMap_t::bx

Definition at line 111 of file VolMapCreateILS.C. Referenced by atom_bin_stats, ComputeOccupancyMap_setup, tighten_bin_neighborhood, and write_bin_histogram_map.

float ComputeOccupancyMap_t::bx_1

Definition at line 112 of file VolMapCreateILS.C. Referenced by atom_bin_stats, compute_occupancy_monoatom, compute_occupancy_multiatom, ComputeOccupancyMap_setup, fill_atom_bins, find_distance_exclusions, and find_energy_exclusions.

float ComputeOccupancyMap_t::by

Definition at line 111 of file VolMapCreateILS.C. Referenced by atom_bin_stats, ComputeOccupancyMap_setup, tighten_bin_neighborhood, and write_bin_histogram_map.

float ComputeOccupancyMap_t::by_1

Definition at line 112 of file VolMapCreateILS.C. Referenced by atom_bin_stats, compute_occupancy_monoatom, compute_occupancy_multiatom, ComputeOccupancyMap_setup, fill_atom_bins, find_distance_exclusions, and find_energy_exclusions.

float ComputeOccupancyMap_t::bz

Definition at line 111 of file VolMapCreateILS.C. Referenced by atom_bin_stats, ComputeOccupancyMap_setup, tighten_bin_neighborhood, and write_bin_histogram_map.

float ComputeOccupancyMap_t::bz_1

Definition at line 112 of file VolMapCreateILS.C. Referenced by atom_bin_stats, compute_occupancy_monoatom, compute_occupancy_multiatom, ComputeOccupancyMap_setup, fill_atom_bins, find_distance_exclusions, and find_energy_exclusions.

const float* ComputeOccupancyMap_t::conformers

Definition at line 90 of file VolMapCreateILS.C. Referenced by compute_occupancy_multiatom.

const float* ComputeOccupancyMap_t::coords

Definition at line 79 of file VolMapCreateILS.C. Referenced by fill_atom_bins.

int ComputeOccupancyMap_t::cpu_only

Definition at line 114 of file VolMapCreateILS.C. Referenced by ComputeOccupancyMap_setup.

float ComputeOccupancyMap_t::cutoff

Definition at line 97 of file VolMapCreateILS.C. Referenced by atom_bin_stats, compute_occupancy_monoatom, compute_occupancy_multiatom, and find_energy_exclusions.

float ComputeOccupancyMap_t::excl_dist

Definition at line 100 of file VolMapCreateILS.C. Referenced by find_distance_exclusions.

float ComputeOccupancyMap_t::excl_energy

Definition at line 101 of file VolMapCreateILS.C. Referenced by compute_occupancy_monoatom, compute_occupancy_multiatom, and find_energy_exclusions.

char* ComputeOccupancyMap_t::exclusions

Definition at line 130 of file VolMapCreateILS.C. Referenced by compute_occupancy_monoatom, compute_occupancy_multiatom, ComputeOccupancyMap_calculate_slab, ComputeOccupancyMap_cleanup, ComputeOccupancyMap_setup, find_distance_exclusions, and find_energy_exclusions.

float ComputeOccupancyMap_t::extcutoff

Definition at line 98 of file VolMapCreateILS.C. Referenced by atom_bin_stats, fill_atom_bins, and tighten_bin_neighborhood.

AtomPosType* ComputeOccupancyMap_t::extra

Definition at line 127 of file VolMapCreateILS.C. Referenced by compute_occupancy_monoatom, compute_occupancy_multiatom, ComputeOccupancyMap_cleanup, ComputeOccupancyMap_setup, fill_atom_bins, find_distance_exclusions, and find_energy_exclusions.

float ComputeOccupancyMap_t::hx

Definition at line 110 of file VolMapCreateILS.C. Referenced by compute_occupancy_monoatom, compute_occupancy_multiatom, ComputeOccupancyMap_setup, find_distance_exclusions, and find_energy_exclusions.

float ComputeOccupancyMap_t::hy

Definition at line 110 of file VolMapCreateILS.C. Referenced by compute_occupancy_monoatom, compute_occupancy_multiatom, ComputeOccupancyMap_setup, find_distance_exclusions, and find_energy_exclusions.

float ComputeOccupancyMap_t::hz

Definition at line 110 of file VolMapCreateILS.C. Referenced by compute_occupancy_monoatom, compute_occupancy_multiatom, ComputeOccupancyMap_setup, find_distance_exclusions, and find_energy_exclusions.

int ComputeOccupancyMap_t::kstart

Definition at line 103 of file VolMapCreateILS.C. Referenced by compute_occupancy_monoatom, compute_occupancy_multiatom, find_distance_exclusions, and find_energy_exclusions.

int ComputeOccupancyMap_t::kstop

Definition at line 103 of file VolMapCreateILS.C. Referenced by compute_occupancy_monoatom, compute_occupancy_multiatom, find_distance_exclusions, and find_energy_exclusions.

float ComputeOccupancyMap_t::lx

Definition at line 74 of file VolMapCreateILS.C. Referenced by atom_bin_stats, ComputeOccupancyMap_setup, and fill_atom_bins.

float ComputeOccupancyMap_t::ly

Definition at line 74 of file VolMapCreateILS.C. Referenced by atom_bin_stats, ComputeOccupancyMap_setup, and fill_atom_bins.

float ComputeOccupancyMap_t::lz

Definition at line 74 of file VolMapCreateILS.C. Referenced by atom_bin_stats, ComputeOccupancyMap_setup, and fill_atom_bins.

float* ComputeOccupancyMap_t::map

Definition at line 72 of file VolMapCreateILS.C. Referenced by compute_occupancy_monoatom, compute_occupancy_multiatom, and ComputeOccupancyMap_setup.

int ComputeOccupancyMap_t::mpblx

Definition at line 113 of file VolMapCreateILS.C. Referenced by ComputeOccupancyMap_setup.

int ComputeOccupancyMap_t::mpbly

Definition at line 113 of file VolMapCreateILS.C. Referenced by ComputeOccupancyMap_setup.

int ComputeOccupancyMap_t::mpblz

Definition at line 113 of file VolMapCreateILS.C. Referenced by ComputeOccupancyMap_setup.

int ComputeOccupancyMap_t::mx

Definition at line 73 of file VolMapCreateILS.C. Referenced by compute_occupancy_monoatom, compute_occupancy_multiatom, ComputeOccupancyMap_calculate_slab, ComputeOccupancyMap_setup, find_distance_exclusions, and find_energy_exclusions.

int ComputeOccupancyMap_t::my

Definition at line 73 of file VolMapCreateILS.C. Referenced by compute_occupancy_monoatom, compute_occupancy_multiatom, ComputeOccupancyMap_calculate_slab, ComputeOccupancyMap_setup, find_distance_exclusions, and find_energy_exclusions.

int ComputeOccupancyMap_t::mz

Definition at line 73 of file VolMapCreateILS.C. Referenced by ComputeOccupancyMap_calculate_slab, and ComputeOccupancyMap_setup.

int ComputeOccupancyMap_t::nbx

Definition at line 121 of file VolMapCreateILS.C. Referenced by atom_bin_stats, compute_occupancy_monoatom, compute_occupancy_multiatom, fill_atom_bins, find_distance_exclusions, find_energy_exclusions, and write_bin_histogram_map.

int ComputeOccupancyMap_t::nby

Definition at line 121 of file VolMapCreateILS.C. Referenced by atom_bin_stats, compute_occupancy_monoatom, compute_occupancy_multiatom, fill_atom_bins, find_distance_exclusions, find_energy_exclusions, and write_bin_histogram_map.

int ComputeOccupancyMap_t::nbz

Definition at line 121 of file VolMapCreateILS.C. Referenced by atom_bin_stats, fill_atom_bins, and write_bin_histogram_map.

int ComputeOccupancyMap_t::num_bin_offsets

Definition at line 125 of file VolMapCreateILS.C. Referenced by atom_bin_stats, compute_occupancy_monoatom, compute_occupancy_multiatom, find_energy_exclusions, and tighten_bin_neighborhood.

int ComputeOccupancyMap_t::num_conformers

Definition at line 95 of file VolMapCreateILS.C. Referenced by compute_occupancy_multiatom.

int ComputeOccupancyMap_t::num_coords

Definition at line 78 of file VolMapCreateILS.C. Referenced by fill_atom_bins.

int ComputeOccupancyMap_t::num_extras

Definition at line 128 of file VolMapCreateILS.C. Referenced by atom_bin_stats, compute_occupancy_monoatom, compute_occupancy_multiatom, fill_atom_bins, find_distance_exclusions, and find_energy_exclusions.

int ComputeOccupancyMap_t::num_probes

Definition at line 94 of file VolMapCreateILS.C. Referenced by compute_occupancy_multiatom, and ComputeOccupancyMap_calculate_slab.

int ComputeOccupancyMap_t::padx

Definition at line 122 of file VolMapCreateILS.C. Referenced by atom_bin_stats, fill_atom_bins, tighten_bin_neighborhood, and write_bin_histogram_map.

int ComputeOccupancyMap_t::pady

Definition at line 122 of file VolMapCreateILS.C. Referenced by atom_bin_stats, fill_atom_bins, tighten_bin_neighborhood, and write_bin_histogram_map.

int ComputeOccupancyMap_t::padz

Definition at line 122 of file VolMapCreateILS.C. Referenced by atom_bin_stats, fill_atom_bins, tighten_bin_neighborhood, and write_bin_histogram_map.

const float* ComputeOccupancyMap_t::probe_vdw_params

Definition at line 86 of file VolMapCreateILS.C. Referenced by compute_occupancy_monoatom, compute_occupancy_multiatom, and find_energy_exclusions.

const float* ComputeOccupancyMap_t::vdw_params

Definition at line 83 of file VolMapCreateILS.C. Referenced by compute_occupancy_monoatom, compute_occupancy_multiatom, and find_energy_exclusions.

const int* ComputeOccupancyMap_t::vdw_type

Definition at line 81 of file VolMapCreateILS.C. Referenced by fill_atom_bins.

float ComputeOccupancyMap_t::x0

Definition at line 75 of file VolMapCreateILS.C. Referenced by atom_bin_stats, compute_occupancy_monoatom, compute_occupancy_multiatom, fill_atom_bins, find_distance_exclusions, find_energy_exclusions, and write_bin_histogram_map.

float ComputeOccupancyMap_t::y0

Definition at line 75 of file VolMapCreateILS.C. Referenced by atom_bin_stats, compute_occupancy_monoatom, compute_occupancy_multiatom, fill_atom_bins, find_distance_exclusions, find_energy_exclusions, and write_bin_histogram_map.

float ComputeOccupancyMap_t::z0

Definition at line 75 of file VolMapCreateILS.C. Referenced by atom_bin_stats, compute_occupancy_monoatom, compute_occupancy_multiatom, fill_atom_bins, find_distance_exclusions, find_energy_exclusions, and write_bin_histogram_map.

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

• VolMapCreateILS.C

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