NAMD
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#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 |
Container and data structures for MSM solver.
Definition at line 565 of file msm_defn.h.
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().
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().
int NL_Msm_t::approx |
Definition at line 642 of file msm_defn.h.
Referenced by anterpolation(), interpolation(), NL_msm_configure(), NL_msm_create(), print_status(), prolongation(), prolongation_factored(), restriction(), restriction_factored(), setup_grids(), and setup_hgrid_1d().
const double* NL_Msm_t::atom |
Definition at line 569 of file msm_defn.h.
Referenced by anterpolation(), bin_evaluation_1away(), bin_evaluation_k_away(), interpolation(), NL_msm_compute_force(), and spatial_hashing().
const float* NL_Msm_t::atom_f |
Definition at line 572 of file msm_defn.h.
Referenced by anterpolation(), bin_evaluation_1away(), bin_evaluation_k_away(), interpolation(), NL_msm_compute_force_sprec(), and spatial_hashing().
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().
double NL_Msm_t::binfill |
Definition at line 604 of file msm_defn.h.
Referenced by NL_msm_create(), and setup_bins_k_away().
int NL_Msm_t::block_total |
Definition at line 694 of file msm_defn.h.
double NL_Msm_t::bu[3] |
Definition at line 608 of file msm_defn.h.
Referenced by setup_bins_k_away().
double NL_Msm_t::bv[3] |
Definition at line 609 of file msm_defn.h.
Referenced by setup_bins_k_away().
double NL_Msm_t::bw[3] |
Definition at line 610 of file msm_defn.h.
Referenced by setup_bins_k_away().
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().
float NL_Msm_t::cellcenter_f[3] |
Definition at line 585 of file msm_defn.h.
Referenced by NL_msm_setup(), and spatial_hashing().
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().
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().
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().
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().
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().
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().
double NL_Msm_t::density |
Definition at line 605 of file msm_defn.h.
Referenced by NL_msm_create(), and setup_bins_k_away().
float* NL_Msm_t::device_egrids |
Definition at line 709 of file msm_defn.h.
float* NL_Msm_t::device_qgrids |
Definition at line 708 of file msm_defn.h.
NL_Msmgrid_double* NL_Msm_t::eh |
Definition at line 667 of file msm_defn.h.
Referenced by gridcutoff(), interpolation(), NL_msm_cleanup(), prolongation(), prolongation_factored(), and setup_grids().
NL_Msmgrid_float* NL_Msm_t::eh_f |
Definition at line 671 of file msm_defn.h.
Referenced by gridcutoff(), interpolation(), NL_msm_cleanup(), prolongation(), prolongation_factored(), and setup_grids().
double* NL_Msm_t::felec |
Definition at line 568 of file msm_defn.h.
Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), interpolation(), and NL_msm_compute_force().
float* NL_Msm_t::felec_f |
Definition at line 571 of file msm_defn.h.
Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), interpolation(), and NL_msm_compute_force_sprec().
NL_Msmgrid_double* NL_Msm_t::gc |
Definition at line 668 of file msm_defn.h.
Referenced by gridcutoff(), NL_msm_cleanup(), and setup_grids().
NL_Msmgrid_float* NL_Msm_t::gc_f |
Definition at line 672 of file msm_defn.h.
Referenced by gridcutoff(), NL_msm_cleanup(), and setup_grids().
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().
double NL_Msm_t::gx |
Definition at line 647 of file msm_defn.h.
Referenced by anterpolation(), interpolation(), NL_msm_setup(), print_status(), and setup_grids().
float NL_Msm_t::gx_f |
Definition at line 648 of file msm_defn.h.
Referenced by anterpolation(), interpolation(), and NL_msm_setup().
double NL_Msm_t::gy |
Definition at line 647 of file msm_defn.h.
Referenced by anterpolation(), interpolation(), NL_msm_setup(), print_status(), and setup_grids().
float NL_Msm_t::gy_f |
Definition at line 648 of file msm_defn.h.
Referenced by anterpolation(), interpolation(), and NL_msm_setup().
double NL_Msm_t::gz |
Definition at line 647 of file msm_defn.h.
Referenced by anterpolation(), interpolation(), NL_msm_setup(), print_status(), and setup_grids().
float NL_Msm_t::gz_f |
Definition at line 648 of file msm_defn.h.
Referenced by anterpolation(), interpolation(), and NL_msm_setup().
double NL_Msm_t::gzero |
Definition at line 650 of file msm_defn.h.
Referenced by interpolation(), and setup_grids().
float NL_Msm_t::gzero_f |
Definition at line 651 of file msm_defn.h.
Referenced by interpolation(), and setup_grids().
float* NL_Msm_t::host_egrids |
Definition at line 707 of file msm_defn.h.
float* NL_Msm_t::host_lfac |
Definition at line 700 of file msm_defn.h.
float* NL_Msm_t::host_qgrids |
Definition at line 706 of file msm_defn.h.
int* NL_Msm_t::host_sinfo |
Definition at line 699 of file msm_defn.h.
float* NL_Msm_t::host_wt |
Definition at line 703 of file msm_defn.h.
double NL_Msm_t::hx |
Definition at line 634 of file msm_defn.h.
Referenced by anterpolation(), interpolation(), NL_msm_setup(), print_status(), and setup_grids().
float NL_Msm_t::hx_f |
Definition at line 637 of file msm_defn.h.
Referenced by anterpolation(), interpolation(), and NL_msm_setup().
double NL_Msm_t::hy |
Definition at line 634 of file msm_defn.h.
Referenced by anterpolation(), interpolation(), NL_msm_setup(), print_status(), and setup_grids().
float NL_Msm_t::hy_f |
Definition at line 637 of file msm_defn.h.
Referenced by anterpolation(), interpolation(), and NL_msm_setup().
double NL_Msm_t::hz |
Definition at line 634 of file msm_defn.h.
Referenced by anterpolation(), interpolation(), NL_msm_setup(), print_status(), and setup_grids().
float NL_Msm_t::hz_f |
Definition at line 637 of file msm_defn.h.
Referenced by anterpolation(), interpolation(), and NL_msm_setup().
int NL_Msm_t::lk_maxgridpts |
Definition at line 710 of file msm_defn.h.
int NL_Msm_t::lk_maxlevels |
Definition at line 701 of file msm_defn.h.
int NL_Msm_t::lk_maxwts |
Definition at line 704 of file msm_defn.h.
int NL_Msm_t::lk_nlevels |
Definition at line 690 of file msm_defn.h.
int NL_Msm_t::lk_padding |
Definition at line 692 of file msm_defn.h.
int NL_Msm_t::lk_srad |
Definition at line 691 of file msm_defn.h.
double* NL_Msm_t::lyzd |
Definition at line 678 of file msm_defn.h.
Referenced by NL_msm_cleanup(), prolongation_factored(), restriction_factored(), and setup_grids().
float* NL_Msm_t::lyzd_f |
Definition at line 681 of file msm_defn.h.
Referenced by NL_msm_cleanup(), prolongation_factored(), restriction_factored(), and setup_grids().
double* NL_Msm_t::lzd |
Definition at line 677 of file msm_defn.h.
Referenced by NL_msm_cleanup(), prolongation_factored(), restriction_factored(), and setup_grids().
float* NL_Msm_t::lzd_f |
Definition at line 680 of file msm_defn.h.
Referenced by NL_msm_cleanup(), prolongation_factored(), restriction_factored(), and setup_grids().
int NL_Msm_t::max_lyzd |
Definition at line 676 of file msm_defn.h.
Referenced by setup_grids().
int NL_Msm_t::max_lzd |
Definition at line 676 of file msm_defn.h.
Referenced by setup_grids().
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().
int NL_Msm_t::maxbins |
Definition at line 593 of file msm_defn.h.
Referenced by setup_bins_1away(), and setup_bins_k_away().
int NL_Msm_t::maxlevels |
Definition at line 674 of file msm_defn.h.
Referenced by NL_msm_cleanup(), and setup_grids().
int NL_Msm_t::msmflags |
Definition at line 590 of file msm_defn.h.
Referenced by anterpolation(), bin_evaluation_1away(), bin_evaluation_k_away(), gridcutoff(), interpolation(), NL_msm_cleanup(), NL_msm_compute_force(), NL_msm_compute_force_sprec(), NL_msm_compute_long_range(), NL_msm_compute_long_range_sprec(), NL_msm_compute_short_range(), NL_msm_compute_short_range_sprec(), NL_msm_setup(), print_status(), prolongation(), prolongation_factored(), restriction(), restriction_factored(), setup_bins_1away(), setup_bins_k_away(), and setup_grids().
int NL_Msm_t::nbinslots |
Definition at line 606 of file msm_defn.h.
Referenced by NL_msm_create(), and setup_bins_k_away().
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().
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().
int NL_Msm_t::nbrhdmax |
Definition at line 614 of file msm_defn.h.
Referenced by setup_bins_k_away().
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().
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().
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().
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().
int NL_Msm_t::nlevels |
Definition at line 645 of file msm_defn.h.
Referenced by NL_msm_compute_long_range(), NL_msm_compute_long_range_sprec(), NL_msm_configure(), NL_msm_create(), print_status(), and setup_grids().
int NL_Msm_t::nradius |
Definition at line 615 of file msm_defn.h.
Referenced by setup_bins_k_away().
int NL_Msm_t::numatoms |
Definition at line 599 of file msm_defn.h.
Referenced by anterpolation(), interpolation(), 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().
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().
int NL_Msm_t::nx |
Definition at line 640 of file msm_defn.h.
Referenced by print_status(), and setup_grids().
int NL_Msm_t::ny |
Definition at line 640 of file msm_defn.h.
Referenced by print_status(), and setup_grids().
int NL_Msm_t::nz |
Definition at line 640 of file msm_defn.h.
Referenced by print_status(), and setup_grids().
NL_Msmgrid_double* NL_Msm_t::qh |
Definition at line 666 of file msm_defn.h.
Referenced by anterpolation(), gridcutoff(), interpolation(), NL_msm_cleanup(), print_status(), restriction(), restriction_factored(), and setup_grids().
NL_Msmgrid_float* NL_Msm_t::qh_f |
Definition at line 670 of file msm_defn.h.
Referenced by anterpolation(), gridcutoff(), interpolation(), NL_msm_cleanup(), print_status(), restriction(), restriction_factored(), and setup_grids().
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().
float NL_Msm_t::recipvec1_f[3] |
Definition at line 586 of file msm_defn.h.
Referenced by NL_msm_setup(), and spatial_hashing().
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().
float NL_Msm_t::recipvec2_f[3] |
Definition at line 587 of file msm_defn.h.
Referenced by NL_msm_setup(), and spatial_hashing().
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().
float NL_Msm_t::recipvec3_f[3] |
Definition at line 588 of file msm_defn.h.
Referenced by NL_msm_setup(), and spatial_hashing().
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(), NL_msm_compute_long_range(), NL_msm_compute_long_range_sprec(), and NL_msm_setup().
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().
int NL_Msm_t::subcube_total |
Definition at line 693 of file msm_defn.h.
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().
wkf_timerhandle NL_Msm_t::timer_longrng |
Definition at line 685 of file msm_defn.h.
Referenced by NL_msm_compute_long_range(), NL_msm_compute_long_range_sprec(), NL_msm_create(), and NL_msm_destroy().
double NL_Msm_t::uelec |
Definition at line 566 of file msm_defn.h.
Referenced by bin_evaluation_1away(), bin_evaluation_k_away(), interpolation(), NL_msm_compute_force(), and NL_msm_compute_force_sprec().