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msmpot_setup.c File Reference

#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 []

Typedef Documentation

typedef struct InterpParams_t InterpParams

Function Documentation

int gcd ( int a,
int b
) [static]

Definition at line 402 of file msmpot_setup.c.

Referenced by setup_mapinterpcoef_1d.

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
)

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.

void Msmpot_cleanup ( Msmpot * msm )

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.

int Msmpot_configure ( Msmpot * msm,
int interp,
int split,
float cutoff,
float hmin,
int nlevels,
float density,
float binfill,
float errtol,
int usecuda
)

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.

void Msmpot_set_defaults ( Msmpot * msm )

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.

int Msmpot_setup ( Msmpot * msm )

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.

int setup_bins ( Msmpot * msm ) [static]

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.

int setup_domain ( Msmpot * msm ) [static]

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.

int setup_hierarchy ( Msmpot * msm ) [static]

Definition at line 802 of file msmpot_setup.c.

References Msmpot_t::a, ASSERT, Msmpot_t::dx, Msmpot_t::dy, Msmpot_t::dz, Msmpot_t::eh, ERROR, Msmpot_t::gc, GRID_INDEX, GRID_INDEX_CHECK, GRID_INIT, GRID_RESIZE, Msmpot_t::hx, Msmpot_t::hy, Msmpot_t::hz, Msmpot_t::interp, IS_SET_ANY, 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::lyzd, Msmpot_t::lz, Msmpot_t::lz0, Msmpot_t::lzd, Msmpot_t::max_lyzd, Msmpot_t::max_lzd, Msmpot_t::maxlevels, MSMPOT_ERROR_MALLOC, n, Msmpot_t::nlevels, NULL, Msmpot_t::nx, Msmpot_t::ny, Msmpot_t::nz, Msmpot_t::px, Msmpot_t::px0, Msmpot_t::py, Msmpot_t::py0, Msmpot_t::pz, Msmpot_t::pz0, Msmpot_t::qh, setup_nonperiodic_hlevelparams_1d, setup_periodic_hlevelparams_1d, Msmpot_t::split, SPOLY, Msmpot_t::xmax, Msmpot_t::ymax, and Msmpot_t::zmax.

Referenced by Msmpot_setup.

int setup_mapinterp ( Msmpot * msm ) [static]

Definition at line 353 of file msmpot_setup.c.

References ASSERT, Msmpot_t::cycle_x, Msmpot_t::cycle_y, Msmpot_t::cycle_z, Msmpot_t::dx, Msmpot_t::dy, Msmpot_t::dz, ERRMSG, ERROR, Msmpot_t::eyzd, Msmpot_t::ezd, Msmpot_t::hx, Msmpot_t::hx_dx, Msmpot_t::hy, Msmpot_t::hy_dy, Msmpot_t::hz, Msmpot_t::hz_dz, Msmpot_t::lx, Msmpot_t::ly, Msmpot_t::lz, Msmpot_t::max_eyzd, Msmpot_t::max_ezd, Msmpot_t::max_phi_x, Msmpot_t::max_phi_y, Msmpot_t::max_phi_z, MSMPOT_ERROR_MALLOC, MSMPOT_ERROR_SUPPORT, MSMPOT_SUCCESS, Msmpot_t::mx, Msmpot_t::my, Msmpot_t::mz, NULL, Msmpot_t::nx, Msmpot_t::ny, Msmpot_t::nz, Msmpot_t::phi_x, Msmpot_t::phi_y, Msmpot_t::phi_z, Msmpot_t::px, Msmpot_t::py, Msmpot_t::pz, Msmpot_t::rmap_x, Msmpot_t::rmap_y, Msmpot_t::rmap_z, and setup_mapinterpcoef_1d.

Referenced by Msmpot_setup.

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
) [static]

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.

int setup_nonperiodic_hlevelparams_1d ( Msmpot * msm,
float len,
float * hh,
int * nn,
int * aindex,
int * bindex
) [static]

Definition at line 749 of file msmpot_setup.c.

References Msmpot_t::hmin, Msmpot_t::interp, MSMPOT_SUCCESS, and n.

Referenced by setup_hierarchy.

int setup_origin ( Msmpot * msm ) [static]

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.

int setup_periodic_hlevelparams_1d ( Msmpot * msm,
float len,
float * hh,
int * nn,
int * aindex,
int * bindex
) [static]

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.

Variable Documentation

InterpParams INTERP_PARAMS[] [static]

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.

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