int Msmpot_compute(Msmpot *msm,
float *epotmap, /* electrostatic potential map
assumed to be length mx*my*mz,
stored flat in row-major order, i.e.,
&ep[i,j,k] == ep + ((k*my+j)*mx+i) */
long mx, long my, long mz, /* lattice dimensions of map:
must be 2^m or 3*2^m for periodic,
must be positive for aperiodic */
float dx, float dy, float dz, /* lattice spacing:
positive for aperiodic, 0 for periodic */
float lx, float ly, float lz, /* cell lengths:
positive for periodic, 0 for aperiodic */
float x0, float y0, float z0, /* minimum reference position of map */
const float *atom, /* atoms stored x/y/z/q (length 4*natoms) */
long natoms /* number of atoms */
) {
int err = 0;
err = check_params(msm, epotmap, mx, my, mz, dx, dy, dz, lx, ly, lz,
atom, natoms);
if (err) return ERROR(err);
/* store user parameters */
msm->atom = atom;
msm->natoms = natoms;
msm->epotmap = epotmap;
msm->mx = mx;
msm->my = my;
msm->mz = mz;
msm->dx = dx;
msm->dy = dy;
msm->dz = dz;
msm->lx = lx;
msm->ly = ly;
msm->lz = lz;
msm->xm0 = x0;
msm->ym0 = y0;
msm->zm0 = z0;
err = Msmpot_setup(msm);
if (err) return ERROR(err);
memset(epotmap, 0, mx*my*mz*sizeof(float)); /* clear epotmap */
#ifdef MSMPOT_CUDA
if (msm->use_cuda_shortrng) {
err = Msmpot_cuda_compute_shortrng(msm->msmcuda);
if (err) { /* fall back on CPU version if any problems using CUDA */
err = Msmpot_compute_shortrng(msm, msm->atom, msm->natoms);
if (err) return ERROR(err);
}
}
else {
err = Msmpot_compute_shortrng(msm, msm->atom, msm->natoms);
if (err) return ERROR(err);
}
#else
err = Msmpot_compute_shortrng(msm, msm->atom, msm->natoms);
if (err) return ERROR(err);
#endif
err = Msmpot_compute_longrng(msm);
if (err) return ERROR(err);
return OK;
}
int Msmpot_compute(Msmpot *msm,
float *epotmap, /* electrostatic potential map
assumed to be length mx*my*mz,
stored flat in row-major order, i.e.,
&ep[i,j,k] == ep + ((k*my+j)*mx+i) */
int mx, int my, int mz, /* map lattice dimensions */
float lx, float ly, float lz, /* map lattice lengths */
float x0, float y0, float z0, /* map origin (lower-left corner) */
float vx, float vy, float vz, /* periodic cell lengths along x, y, z;
set to 0 for non-periodic direction */
const float *atom, /* atoms stored x/y/z/q (length 4*natoms) */
int natoms /* number of atoms */
) {
int err;
REPORT("Performing MSM calculation of electrostatic potential map.");
err = Msmpot_check_params(msm, epotmap, mx, my, mz, lx, ly, lz,
vx, vy, vz, atom, natoms);
if (err != MSMPOT_SUCCESS) return ERROR(err);
/* store user parameters */
msm->atom = atom;
msm->natoms = natoms;
msm->epotmap = epotmap;
msm->mx = mx;
msm->my = my;
msm->mz = mz;
msm->lx = lx;
msm->ly = ly;
msm->lz = lz;
msm->lx0 = x0;
msm->ly0 = y0;
msm->lz0 = z0;
msm->dx = lx / mx;
msm->dy = ly / my;
msm->dz = lz / mz;
msm->px = vx;
msm->py = vy;
msm->pz = vz;
msm->isperiodic = 0; /* reset flags for periodicity */
/* zero length indicates nonperiodic direction */
if (vx > 0) SET_X(msm->isperiodic);
if (vy > 0) SET_Y(msm->isperiodic);
if (vz > 0) SET_Z(msm->isperiodic);
err = Msmpot_setup(msm);
if (err != MSMPOT_SUCCESS) return ERROR(err);
memset(epotmap, 0, mx*my*mz*sizeof(float)); /* clear epotmap */
#if !defined(MSMPOT_LONGRANGE_ONLY)
#ifdef MSMPOT_CUDA
if (msm->use_cuda_shortrng) {
err = Msmpot_cuda_compute_shortrng(msm->msmcuda);
if (err && msm->cuda_optional) { /* fall back on CPU */
#ifdef USE_BIN_HASHING
err = Msmpot_compute_shortrng_bins(msm);
#else
err = Msmpot_compute_shortrng_linklist(msm, msm->atom, msm->natoms);
#endif
if (err) return ERROR(err);
}
else if (err) return ERROR(err);
}
else {
#ifdef USE_BIN_HASHING
err = Msmpot_compute_shortrng_bins(msm);
#else
err = Msmpot_compute_shortrng_linklist(msm, msm->atom, msm->natoms);
#endif /* USE_BIN_HASHING */
if (err) return ERROR(err);
}
#else
#ifdef USE_BIN_HASHING
err = Msmpot_compute_shortrng_bins(msm);
#else
err = Msmpot_compute_shortrng_linklist(msm, msm->atom, msm->natoms);
#endif /* USE_BIN_HASHING */
if (err) return ERROR(err);
#endif
#endif
#if !defined(MSMPOT_SHORTRANGE_ONLY)
err = Msmpot_compute_longrng(msm);
if (err) return ERROR(err);
#endif
#ifdef MSMPOT_VERBOSE
#ifdef MSMPOT_CHECKMAPINDEX
printf("epotmap[%d]=%g\n", MAPINDEX, epotmap[MAPINDEX]);
#endif
#endif
return MSMPOT_SUCCESS;
}