#include "msmpot_internal.h"
Go to the source code of this file.
Compounds | |
struct | InterpParams_t |
Typedefs | |
typedef InterpParams_t | InterpParams |
Functions | |
int | Msmpot_check_params (Msmpot *msm, const float *epotmap, int mx, int my, int mz, float lx, float ly, float lz, float vx, float vy, float vz, const float *atom, int natoms) |
void | Msmpot_set_defaults (Msmpot *msm) |
int | Msmpot_configure (Msmpot *msm, int interp, int split, float cutoff, float hmin, int nlevels, float density, float binfill, float errtol, int usecuda) |
void | Msmpot_cleanup (Msmpot *msm) |
int | setup_domain (Msmpot *msm) |
int | setup_bins (Msmpot *msm) |
int | setup_origin (Msmpot *msm) |
int | setup_hierarchy (Msmpot *msm) |
int | setup_periodic_hlevelparams_1d (Msmpot *msm, float len, float *hh, int *nn, int *aindex, int *bindex) |
int | setup_nonperiodic_hlevelparams_1d (Msmpot *msm, float len, float *hh, int *nn, int *aindex, int *bindex) |
int | setup_mapinterp (Msmpot *msm) |
int | setup_mapinterpcoef_1d (Msmpot *msm, float h, float delta, int n, int m, float *p_h_delta, int *p_cycle, int *p_rmap, float **p_phi, int *p_max_phi) |
int | Msmpot_setup (Msmpot *msm) |
int | gcd (int a, int b) |
Variables | |
InterpParams | INTERP_PARAMS [] |
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Definition at line 402 of file msmpot_setup.c. Referenced by setup_mapinterpcoef_1d. |
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Definition at line 21 of file msmpot_setup.c. References ERRMSG, Msmpot_t::hmin, MSMPOT_ERROR_PARAM, MSMPOT_SUCCESS, and NULL. Referenced by Msmpot_compute. |
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Definition at line 132 of file msmpot_setup.c. References Msmpot_t::bin, Msmpot_t::bincount, Msmpot_t::boff, Msmpot_t::eh, Msmpot_t::eyzd, Msmpot_t::ezd, Msmpot_t::first_atom_index, Msmpot_t::gc, GRID_DONE, Msmpot_t::lyzd, Msmpot_t::lzd, Msmpot_t::maxlevels, Msmpot_t::next_atom_index, Msmpot_t::over, Msmpot_t::phi_x, Msmpot_t::phi_y, Msmpot_t::phi_z, and Msmpot_t::qh. Referenced by Msmpot_destroy. |
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Definition at line 75 of file msmpot_setup.c. References Msmpot_t::a, Msmpot_t::binfill, DEFAULT_BINFILL, DEFAULT_CUTOFF, DEFAULT_DENSITY, DEFAULT_ERRTOL, DEFAULT_HMIN, Msmpot_t::density, ERROR, Msmpot_t::errtol, Msmpot_t::hmin, Msmpot_t::interp, MSMPOT_ERROR_PARAM, MSMPOT_ERROR_SUPPORT, MSMPOT_INTERPMAX, MSMPOT_SPLITMAX, MSMPOT_SUCCESS, Msmpot_t::nlevels, and Msmpot_t::split. Referenced by VolMapCreateCoulombPotentialMSM::compute_frame. |
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Definition at line 56 of file msmpot_setup.c. References Msmpot_t::a, Msmpot_t::bindepth, Msmpot_t::binfill, DEFAULT_BINDEPTH, DEFAULT_BINFILL, DEFAULT_CUTOFF, DEFAULT_DENSITY, DEFAULT_ERRTOL, DEFAULT_HMIN, DEFAULT_INTERP, DEFAULT_SPLIT, Msmpot_t::density, Msmpot_t::errtol, Msmpot_t::hmin, Msmpot_t::interp, and Msmpot_t::split. Referenced by Msmpot_create. |
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Definition at line 205 of file msmpot_setup.c. References ERROR, Msmpot_t::lx, Msmpot_t::ly, Msmpot_t::lz, Msmpot_cuda_setup, MSMPOT_SUCCESS, Msmpot_t::px, Msmpot_t::py, Msmpot_t::pz, REPORT, setup_bins, setup_domain, setup_hierarchy, setup_mapinterp, and setup_origin. Referenced by Msmpot_compute. |
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Definition at line 628 of file msmpot_setup.c. References ASSERT, ATOM_SIZE, Msmpot_t::bin, Msmpot_t::bincount, Msmpot_t::bindepth, Msmpot_t::binfill, Msmpot_t::bx, Msmpot_t::by, Msmpot_t::bz, DEFAULT_OVER, Msmpot_t::density, ERROR, Msmpot_t::first_atom_index, Msmpot_t::invbx, Msmpot_t::invby, Msmpot_t::invbz, Msmpot_t::maxatoms, Msmpot_t::maxbin, Msmpot_t::maxover, MSMPOT_ERROR_MALLOC, MSMPOT_SUCCESS, Msmpot_t::natoms, Msmpot_t::nbx, Msmpot_t::nby, Msmpot_t::nbz, Msmpot_t::next_atom_index, NULL, Msmpot_t::over, Msmpot_t::px, Msmpot_t::py, and Msmpot_t::pz. Referenced by Msmpot_setup. |
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Definition at line 490 of file msmpot_setup.c. References ASSERT, Msmpot_t::atom, ATOM_X, ATOM_Y, ATOM_Z, Msmpot_t::dx, Msmpot_t::dy, Msmpot_t::dz, IS_SET_X, IS_SET_Y, IS_SET_Z, Msmpot_t::isperiodic, Msmpot_t::lx, Msmpot_t::lx0, Msmpot_t::ly, Msmpot_t::ly0, Msmpot_t::lz, Msmpot_t::lz0, MSMPOT_SUCCESS, n, Msmpot_t::natoms, Msmpot_t::px, Msmpot_t::px0, Msmpot_t::py, Msmpot_t::py0, Msmpot_t::pz, Msmpot_t::pz0, Msmpot_t::xmax, Msmpot_t::xmin, Msmpot_t::ymax, Msmpot_t::ymin, z, Msmpot_t::zmax, and Msmpot_t::zmin. Referenced by Msmpot_setup. |
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Definition at line 413 of file msmpot_setup.c. References ASSERT, ERRMSG, ERROR, gcd, Msmpot_t::interp, MSMPOT_ERROR_MALLOC, MSMPOT_ERROR_SUPPORT, MSMPOT_INTERP_CUBIC, MSMPOT_INTERP_QUINTIC, MSMPOT_SUCCESS, n, and NULL. Referenced by setup_mapinterp. |
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Definition at line 749 of file msmpot_setup.c. References Msmpot_t::hmin, Msmpot_t::interp, MSMPOT_SUCCESS, and n. Referenced by setup_hierarchy. |
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Definition at line 693 of file msmpot_setup.c. References Msmpot_t::a, Msmpot_t::bx, Msmpot_t::by, Msmpot_t::bz, Msmpot_t::invbx, Msmpot_t::invby, Msmpot_t::invbz, IS_SET_X, IS_SET_Y, IS_SET_Z, Msmpot_t::isbinwrap, Msmpot_t::islongcutoff, Msmpot_t::isperiodic, Msmpot_t::lx, Msmpot_t::lx0, Msmpot_t::ly, Msmpot_t::ly0, Msmpot_t::lz, Msmpot_t::lz0, MSMPOT_SUCCESS, Msmpot_t::nbx, Msmpot_t::nby, Msmpot_t::nbz, Msmpot_t::px, Msmpot_t::px0, Msmpot_t::py, Msmpot_t::py0, Msmpot_t::pz, Msmpot_t::pz0, SET_X, SET_Y, and SET_Z. Referenced by Msmpot_setup. |
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Definition at line 768 of file msmpot_setup.c. References ERRMSG, Msmpot_t::hmin, MSMPOT_ERROR_PARAM, MSMPOT_SUCCESS, and n. Referenced by setup_hierarchy. |
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Initial value: { { 1, 4, 6 }, { 2, 6, 10 }, { 2, 6, 10 }, { 3, 8, 14 }, { 3, 8, 14 }, { 4, 10, 18 }, { 4, 10, 18 }, } Definition at line 260 of file msmpot_setup.c. |