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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

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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