NAMD
Public Attributes | List of all members
NL_Msm_t Struct Reference

#include <msm_defn.h>

Public Attributes

double uelec
 
double * felec
 
const double * atom
 
float * felec_f
 
const float * atom_f
 
double cellvec1 [3]
 
double cellvec2 [3]
 
double cellvec3 [3]
 
double cellcenter [3]
 
double recipvec1 [3]
 
double recipvec2 [3]
 
double recipvec3 [3]
 
float cellvec1_f [3]
 
float cellvec2_f [3]
 
float cellvec3_f [3]
 
float cellcenter_f [3]
 
float recipvec1_f [3]
 
float recipvec2_f [3]
 
float recipvec3_f [3]
 
int msmflags
 
int numbins
 
int maxbins
 
int nbx
 
int nby
 
int nbz
 
int * bin
 
int numatoms
 
int maxatoms
 
int * next
 
double binfill
 
double density
 
int nbinslots
 
double bu [3]
 
double bv [3]
 
double bw [3]
 
int * nbrhd
 
int nbrhdlen
 
int nbrhdmax
 
int nradius
 
double gridspacing
 
double hx
 
double hy
 
double hz
 
double a
 
float hx_f
 
float hy_f
 
float hz_f
 
float a_f
 
int nx
 
int ny
 
int nz
 
int approx
 
int split
 
int nlevels
 
double gx
 
double gy
 
double gz
 
float gx_f
 
float gy_f
 
float gz_f
 
double gzero
 
float gzero_f
 
NL_Msmgrid_double * qh
 
NL_Msmgrid_double * eh
 
NL_Msmgrid_double * gc
 
NL_Msmgrid_float * qh_f
 
NL_Msmgrid_float * eh_f
 
NL_Msmgrid_float * gc_f
 
int maxlevels
 
int max_lzd
 
int max_lyzd
 
double * lzd
 
double * lyzd
 
float * lzd_f
 
float * lyzd_f
 
int report_timings
 
wkf_timerhandle timer
 
wkf_timerhandle timer_longrng
 
int lk_nlevels
 
int lk_srad
 
int lk_padding
 
int subcube_total
 
int block_total
 
int * host_sinfo
 
float * host_lfac
 
int lk_maxlevels
 
float * host_wt
 
int lk_maxwts
 
float * host_qgrids
 
float * host_egrids
 
float * device_qgrids
 
float * device_egrids
 
int lk_maxgridpts
 

Detailed Description

Container and data structures for MSM solver.

Definition at line 565 of file msm_defn.h.

Member Data Documentation

◆ a

double NL_Msm_t::a

Definition at line 635 of file msm_defn.h.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), NL_msm_setup(), print_status(), setup_bins_1away(), setup_bins_k_away(), and setup_grids().

◆ a_f

float NL_Msm_t::a_f

Definition at line 638 of file msm_defn.h.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), and NL_msm_setup().

◆ approx

int NL_Msm_t::approx

Definition at line 642 of file msm_defn.h.

Referenced by NL_msm_configure(), NL_msm_create(), print_status(), setup_grids(), and setup_hgrid_1d().

◆ atom

const double* NL_Msm_t::atom

Definition at line 569 of file msm_defn.h.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), NL_msm_compute_force(), and spatial_hashing().

◆ atom_f

const float* NL_Msm_t::atom_f

Definition at line 572 of file msm_defn.h.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), NL_msm_compute_force_sprec(), and spatial_hashing().

◆ bin

int* NL_Msm_t::bin

Definition at line 597 of file msm_defn.h.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), setup_bins_1away(), setup_bins_k_away(), and spatial_hashing().

◆ binfill

double NL_Msm_t::binfill

Definition at line 604 of file msm_defn.h.

Referenced by NL_msm_create(), and setup_bins_k_away().

◆ block_total

int NL_Msm_t::block_total

Definition at line 694 of file msm_defn.h.

◆ bu

double NL_Msm_t::bu[3]

Definition at line 608 of file msm_defn.h.

Referenced by setup_bins_k_away().

◆ bv

double NL_Msm_t::bv[3]

Definition at line 609 of file msm_defn.h.

Referenced by setup_bins_k_away().

◆ bw

double NL_Msm_t::bw[3]

Definition at line 610 of file msm_defn.h.

Referenced by setup_bins_k_away().

◆ cellcenter

double NL_Msm_t::cellcenter[3]

Definition at line 577 of file msm_defn.h.

Referenced by NL_msm_setup(), setup_grids(), and spatial_hashing().

◆ cellcenter_f

float NL_Msm_t::cellcenter_f[3]

Definition at line 585 of file msm_defn.h.

Referenced by NL_msm_setup(), and spatial_hashing().

◆ cellvec1

double NL_Msm_t::cellvec1[3]

Definition at line 574 of file msm_defn.h.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), NL_msm_setup(), print_status(), setup_bins_1away(), setup_bins_k_away(), setup_cell_vectors(), and setup_grids().

◆ cellvec1_f

float NL_Msm_t::cellvec1_f[3]

Definition at line 582 of file msm_defn.h.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), and NL_msm_setup().

◆ cellvec2

double NL_Msm_t::cellvec2[3]

Definition at line 575 of file msm_defn.h.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), NL_msm_setup(), print_status(), setup_bins_1away(), setup_bins_k_away(), setup_cell_vectors(), and setup_grids().

◆ cellvec2_f

float NL_Msm_t::cellvec2_f[3]

Definition at line 583 of file msm_defn.h.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), and NL_msm_setup().

◆ cellvec3

double NL_Msm_t::cellvec3[3]

Definition at line 576 of file msm_defn.h.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), NL_msm_setup(), print_status(), setup_bins_1away(), setup_bins_k_away(), setup_cell_vectors(), and setup_grids().

◆ cellvec3_f

float NL_Msm_t::cellvec3_f[3]

Definition at line 584 of file msm_defn.h.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), and NL_msm_setup().

◆ density

double NL_Msm_t::density

Definition at line 605 of file msm_defn.h.

Referenced by NL_msm_create(), and setup_bins_k_away().

◆ device_egrids

float* NL_Msm_t::device_egrids

Definition at line 709 of file msm_defn.h.

◆ device_qgrids

float* NL_Msm_t::device_qgrids

Definition at line 708 of file msm_defn.h.

◆ eh

NL_Msmgrid_double* NL_Msm_t::eh

Definition at line 667 of file msm_defn.h.

Referenced by NL_msm_cleanup(), and setup_grids().

◆ eh_f

NL_Msmgrid_float* NL_Msm_t::eh_f

Definition at line 671 of file msm_defn.h.

Referenced by NL_msm_cleanup(), and setup_grids().

◆ felec

double* NL_Msm_t::felec

Definition at line 568 of file msm_defn.h.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), and NL_msm_compute_force().

◆ felec_f

float* NL_Msm_t::felec_f

Definition at line 571 of file msm_defn.h.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), and NL_msm_compute_force_sprec().

◆ gc

NL_Msmgrid_double* NL_Msm_t::gc

Definition at line 668 of file msm_defn.h.

Referenced by NL_msm_cleanup(), and setup_grids().

◆ gc_f

NL_Msmgrid_float* NL_Msm_t::gc_f

Definition at line 672 of file msm_defn.h.

Referenced by NL_msm_cleanup(), and setup_grids().

◆ gridspacing

double NL_Msm_t::gridspacing

Definition at line 633 of file msm_defn.h.

Referenced by NL_msm_configure(), NL_msm_create(), print_status(), and setup_hgrid_1d().

◆ gx

double NL_Msm_t::gx

Definition at line 647 of file msm_defn.h.

Referenced by NL_msm_setup(), print_status(), and setup_grids().

◆ gx_f

float NL_Msm_t::gx_f

Definition at line 648 of file msm_defn.h.

Referenced by NL_msm_setup().

◆ gy

double NL_Msm_t::gy

Definition at line 647 of file msm_defn.h.

Referenced by NL_msm_setup(), print_status(), and setup_grids().

◆ gy_f

float NL_Msm_t::gy_f

Definition at line 648 of file msm_defn.h.

Referenced by NL_msm_setup().

◆ gz

double NL_Msm_t::gz

Definition at line 647 of file msm_defn.h.

Referenced by NL_msm_setup(), print_status(), and setup_grids().

◆ gz_f

float NL_Msm_t::gz_f

Definition at line 648 of file msm_defn.h.

Referenced by NL_msm_setup().

◆ gzero

double NL_Msm_t::gzero

Definition at line 650 of file msm_defn.h.

Referenced by setup_grids().

◆ gzero_f

float NL_Msm_t::gzero_f

Definition at line 651 of file msm_defn.h.

Referenced by setup_grids().

◆ host_egrids

float* NL_Msm_t::host_egrids

Definition at line 707 of file msm_defn.h.

◆ host_lfac

float* NL_Msm_t::host_lfac

Definition at line 700 of file msm_defn.h.

◆ host_qgrids

float* NL_Msm_t::host_qgrids

Definition at line 706 of file msm_defn.h.

◆ host_sinfo

int* NL_Msm_t::host_sinfo

Definition at line 699 of file msm_defn.h.

◆ host_wt

float* NL_Msm_t::host_wt

Definition at line 703 of file msm_defn.h.

◆ hx

double NL_Msm_t::hx

Definition at line 634 of file msm_defn.h.

Referenced by NL_msm_setup(), print_status(), and setup_grids().

◆ hx_f

float NL_Msm_t::hx_f

Definition at line 637 of file msm_defn.h.

Referenced by NL_msm_setup().

◆ hy

double NL_Msm_t::hy

Definition at line 634 of file msm_defn.h.

Referenced by NL_msm_setup(), print_status(), and setup_grids().

◆ hy_f

float NL_Msm_t::hy_f

Definition at line 637 of file msm_defn.h.

Referenced by NL_msm_setup().

◆ hz

double NL_Msm_t::hz

Definition at line 634 of file msm_defn.h.

Referenced by NL_msm_setup(), print_status(), and setup_grids().

◆ hz_f

float NL_Msm_t::hz_f

Definition at line 637 of file msm_defn.h.

Referenced by NL_msm_setup().

◆ lk_maxgridpts

int NL_Msm_t::lk_maxgridpts

Definition at line 710 of file msm_defn.h.

◆ lk_maxlevels

int NL_Msm_t::lk_maxlevels

Definition at line 701 of file msm_defn.h.

◆ lk_maxwts

int NL_Msm_t::lk_maxwts

Definition at line 704 of file msm_defn.h.

◆ lk_nlevels

int NL_Msm_t::lk_nlevels

Definition at line 690 of file msm_defn.h.

◆ lk_padding

int NL_Msm_t::lk_padding

Definition at line 692 of file msm_defn.h.

◆ lk_srad

int NL_Msm_t::lk_srad

Definition at line 691 of file msm_defn.h.

◆ lyzd

double* NL_Msm_t::lyzd

Definition at line 678 of file msm_defn.h.

Referenced by NL_msm_cleanup(), and setup_grids().

◆ lyzd_f

float* NL_Msm_t::lyzd_f

Definition at line 681 of file msm_defn.h.

Referenced by NL_msm_cleanup(), and setup_grids().

◆ lzd

double* NL_Msm_t::lzd

Definition at line 677 of file msm_defn.h.

Referenced by NL_msm_cleanup(), and setup_grids().

◆ lzd_f

float* NL_Msm_t::lzd_f

Definition at line 680 of file msm_defn.h.

Referenced by NL_msm_cleanup(), and setup_grids().

◆ max_lyzd

int NL_Msm_t::max_lyzd

Definition at line 676 of file msm_defn.h.

Referenced by setup_grids().

◆ max_lzd

int NL_Msm_t::max_lzd

Definition at line 676 of file msm_defn.h.

Referenced by setup_grids().

◆ maxatoms

int NL_Msm_t::maxatoms

Definition at line 600 of file msm_defn.h.

Referenced by NL_msm_compute_short_range(), NL_msm_compute_short_range_sprec(), and setup_bin_data().

◆ maxbins

int NL_Msm_t::maxbins

Definition at line 593 of file msm_defn.h.

Referenced by setup_bins_1away(), and setup_bins_k_away().

◆ maxlevels

int NL_Msm_t::maxlevels

Definition at line 674 of file msm_defn.h.

Referenced by NL_msm_cleanup(), and setup_grids().

◆ msmflags

int NL_Msm_t::msmflags

Definition at line 590 of file msm_defn.h.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), NL_msm_cleanup(), NL_msm_compute_force(), NL_msm_compute_force_sprec(), NL_msm_compute_short_range(), NL_msm_compute_short_range_sprec(), NL_msm_setup(), print_status(), setup_bins_1away(), setup_bins_k_away(), and setup_grids().

◆ nbinslots

int NL_Msm_t::nbinslots

Definition at line 606 of file msm_defn.h.

Referenced by NL_msm_create(), and setup_bins_k_away().

◆ nbrhd

int* NL_Msm_t::nbrhd

Definition at line 612 of file msm_defn.h.

Referenced by bin_evaluation_k_away(), and setup_bins_k_away().

◆ nbrhdlen

int NL_Msm_t::nbrhdlen

Definition at line 613 of file msm_defn.h.

Referenced by bin_evaluation_k_away(), and setup_bins_k_away().

◆ nbrhdmax

int NL_Msm_t::nbrhdmax

Definition at line 614 of file msm_defn.h.

Referenced by setup_bins_k_away().

◆ nbx

int NL_Msm_t::nbx

Definition at line 594 of file msm_defn.h.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), setup_bins_1away(), setup_bins_k_away(), and spatial_hashing().

◆ nby

int NL_Msm_t::nby

Definition at line 595 of file msm_defn.h.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), setup_bins_1away(), setup_bins_k_away(), and spatial_hashing().

◆ nbz

int NL_Msm_t::nbz

Definition at line 596 of file msm_defn.h.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), setup_bins_1away(), setup_bins_k_away(), and spatial_hashing().

◆ next

int* NL_Msm_t::next

Definition at line 601 of file msm_defn.h.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), setup_bin_data(), and spatial_hashing().

◆ nlevels

int NL_Msm_t::nlevels

Definition at line 645 of file msm_defn.h.

Referenced by NL_msm_configure(), NL_msm_create(), print_status(), and setup_grids().

◆ nradius

int NL_Msm_t::nradius

Definition at line 615 of file msm_defn.h.

Referenced by setup_bins_k_away().

◆ numatoms

int NL_Msm_t::numatoms

Definition at line 599 of file msm_defn.h.

Referenced by NL_msm_compute_force(), NL_msm_compute_force_sprec(), NL_msm_compute_short_range(), NL_msm_compute_short_range_sprec(), setup_bin_data(), and spatial_hashing().

◆ numbins

int NL_Msm_t::numbins

Definition at line 592 of file msm_defn.h.

Referenced by setup_bins_1away(), setup_bins_k_away(), and spatial_hashing().

◆ nx

int NL_Msm_t::nx

Definition at line 640 of file msm_defn.h.

Referenced by print_status(), and setup_grids().

◆ ny

int NL_Msm_t::ny

Definition at line 640 of file msm_defn.h.

Referenced by print_status(), and setup_grids().

◆ nz

int NL_Msm_t::nz

Definition at line 640 of file msm_defn.h.

Referenced by print_status(), and setup_grids().

◆ qh

NL_Msmgrid_double* NL_Msm_t::qh

Definition at line 666 of file msm_defn.h.

Referenced by NL_msm_cleanup(), print_status(), and setup_grids().

◆ qh_f

NL_Msmgrid_float* NL_Msm_t::qh_f

Definition at line 670 of file msm_defn.h.

Referenced by NL_msm_cleanup(), print_status(), and setup_grids().

◆ recipvec1

double NL_Msm_t::recipvec1[3]

Definition at line 578 of file msm_defn.h.

Referenced by NL_msm_setup(), setup_bins_1away(), setup_bins_k_away(), setup_cell_vectors(), and spatial_hashing().

◆ recipvec1_f

float NL_Msm_t::recipvec1_f[3]

Definition at line 586 of file msm_defn.h.

Referenced by NL_msm_setup(), and spatial_hashing().

◆ recipvec2

double NL_Msm_t::recipvec2[3]

Definition at line 579 of file msm_defn.h.

Referenced by NL_msm_setup(), setup_bins_1away(), setup_bins_k_away(), setup_cell_vectors(), and spatial_hashing().

◆ recipvec2_f

float NL_Msm_t::recipvec2_f[3]

Definition at line 587 of file msm_defn.h.

Referenced by NL_msm_setup(), and spatial_hashing().

◆ recipvec3

double NL_Msm_t::recipvec3[3]

Definition at line 580 of file msm_defn.h.

Referenced by NL_msm_setup(), setup_bins_1away(), setup_bins_k_away(), setup_cell_vectors(), and spatial_hashing().

◆ recipvec3_f

float NL_Msm_t::recipvec3_f[3]

Definition at line 588 of file msm_defn.h.

Referenced by NL_msm_setup(), and spatial_hashing().

◆ report_timings

int NL_Msm_t::report_timings

Definition at line 683 of file msm_defn.h.

Referenced by NL_msm_compute_force(), NL_msm_compute_force_sprec(), and NL_msm_setup().

◆ split

int NL_Msm_t::split

Definition at line 643 of file msm_defn.h.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), NL_msm_configure(), NL_msm_create(), print_status(), and setup_grids().

◆ subcube_total

int NL_Msm_t::subcube_total

Definition at line 693 of file msm_defn.h.

◆ timer

wkf_timerhandle NL_Msm_t::timer

Definition at line 684 of file msm_defn.h.

Referenced by NL_msm_compute_force(), NL_msm_compute_force_sprec(), NL_msm_create(), and NL_msm_destroy().

◆ timer_longrng

wkf_timerhandle NL_Msm_t::timer_longrng

Definition at line 685 of file msm_defn.h.

Referenced by NL_msm_create(), and NL_msm_destroy().

◆ uelec

double NL_Msm_t::uelec

Definition at line 566 of file msm_defn.h.

Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), NL_msm_compute_force(), and NL_msm_compute_force_sprec().

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