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Fix points2d_rordered_frompoints last layer r; 

dump lattices intests/ewalds.c


Former-commit-id: 1addca6a1c240310e86213c283df4162b2536b87
This commit is contained in:
Marek Nečada 2018-09-12 20:12:49 +03:00
parent 5857ade9d1
commit 3d83d174bd
2 changed files with 43 additions and 5 deletions
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10
qpms/lattices2d.c
View File

@ -66,9 +66,14 @@ points2d_rordered_t points2d_rordered_annulus(const points2d_rordered_t *orig,
ptrdiff_t imin, imax;
imin = points2d_rordered_locate_r(orig, minr);
imax = points2d_rordered_locate_r(orig, maxr);
// TODO check
if(imax >= orig->nrs) --imax;
if(imax < 0) goto nothing;
// END TODO
if (!inc_minr && (orig->rs[imin] <= minr)) ++imin;
if (!inc_maxr && (orig->rs[imax] >= maxr)) --imax;
if (imax < imin) { // it's empty
nothing:
p.nrs = 0;
p.base = NULL;
p.rs = NULL;
@ -148,7 +153,7 @@ static points2d_rordered_t *points2d_rordered_frompoints_c(point2d *orig_base, c
for (size_t i = 0; i < nmemb; ++i) {
rcur = prn(p->base[i]);
if (rcur > rcurmax) {
p->rs[ri] = rcursum / rcurcount; // average of the accrued r's within tolerance
p->rs[ri] = rcursum / (double) rcurcount; // average of the accrued r's within tolerance
++ri;
p->r_offsets[ri] = i; //r_offsets[ri-1] + rcurcount (is the same)
rcurcount = 0;
@ -158,6 +163,7 @@ static points2d_rordered_t *points2d_rordered_frompoints_c(point2d *orig_base, c
rcursum += rcur;
++rcurcount;
}
p->rs[ri] = rcursum / (double) rcurcount;
p->r_offsets[rcount] = nmemb;
return p;
@ -178,7 +184,7 @@ points2d_rordered_t *points2d_rordered_shift(const points2d_rordered_t *orig, co
point2d * shifted = malloc(n * sizeof(point2d));
for(size_t i = 0; i < n; ++i)
shifted[i] = cart2_add(orig->base[i], shift);
shifted[i] = cart2_add(orig->base[i+orig->r_offsets[0]], shift);
return points2d_rordered_frompoints_c(shifted, n,rtol, atol, false);
}

38
tests/ewalds.c
View File

@ -37,7 +37,8 @@ typedef struct ewaldtest_triang_results {
ewaldtest_triang_params paramslist[] = {
{ 3, {1.1, 0.23}, 2.3, 0.97, 0.5, 20, 20, 1., TRIANGULAR_HORIZONTAL},
// lMax, beta, k, a, eta, maxR, maxK, csphase, orientation
#if 0
{ 3, {1.1, 0.23}, 2.3, 0.97, 0.5, 20, 20, 1., TRIANGULAR_VERTICAL},
{ 3, {1.1, 0.23}, 2.3, 0.97, 0.5, 30, 30, -1., TRIANGULAR_VERTICAL},
{ 3, {1.1, 0.23}, 2.3, 0.97, 0.9, 30, 30, 1., TRIANGULAR_VERTICAL},
@ -50,6 +51,17 @@ ewaldtest_triang_params paramslist[] = {
{ 6, {1.1, 0.23}, 2.3, 0.97, 4.5, 40, 40, 1., TRIANGULAR_VERTICAL},
{ 6, {1.1, 0.23}, 2.3, 0.97, 2.3, 100, 100, 1., TRIANGULAR_VERTICAL},
{ 6, {1.1, 0.23}, 2.3, 0.97, 2.9, 100, 100, 1., TRIANGULAR_VERTICAL},
#endif
{ 2, {1.1, 0.23}, 2.3, 0.97, 0.5, 20, 20, 1., TRIANGULAR_VERTICAL},
{ 2, {-1.1, -0.23}, 2.3, 0.97, 0.5, 20, 20, 1., TRIANGULAR_VERTICAL},
{ 2, {0, 1.1}, 2.3, 0.97, 0.5, 20, 20, 1., TRIANGULAR_VERTICAL},
{ 2, {0, -1.1}, 2.3, 0.97, 0.5, 20, 20, 1., TRIANGULAR_VERTICAL},
{ 2, {-1.1, 0}, 2.3, 0.97, 0.5, 20, 20, 1., TRIANGULAR_VERTICAL},
{ 2, {1.1, 0}, 2.3, 0.97, 0.5, 20, 20, 1., TRIANGULAR_VERTICAL},
{ 2, {1.1, 0}, 2.3, 0.97, 0.5, 10, 10, 1., TRIANGULAR_VERTICAL},
{ 2, {1.1, 0}, 2.3, 0.97, 0.5, 5, 5, 1., TRIANGULAR_VERTICAL},
{ 2, {1.1, 0}, 2.3, 0.97, 0.5, 2, 2, 1., TRIANGULAR_VERTICAL},
// end:
// { 0, {0, 0}, 0, 0, 0, 0, 0, 0, 0}
};
@ -65,6 +77,18 @@ void ewaldtest_triang_results_free(ewaldtest_triang_results *r) {
free(r);
}
void dump_points2d_rordered(const points2d_rordered_t *ps, char *filename) {
FILE *f = fopen(filename, "w");
for (size_t i = 0; i < ps->nrs; ++i) {
fprintf(f, "# r = %.16g\n", ps->rs[i]);
for (ptrdiff_t j = ps->r_offsets[i]; j < ps->r_offsets[i+1]; ++j)
fprintf(f, "%.16g %.16g\n", ps->base[j].x, ps->base[j].y);
}
fclose(f);
}
ewaldtest_triang_results *ewaldtest_triang(const ewaldtest_triang_params p);
int main() {
@ -74,8 +98,8 @@ int main() {
ewaldtest_triang_results *r = ewaldtest_triang(p);
// TODO print per-test header here
printf("===============================\n");
printf("Kmax = %g, Rmax = %g, lMax = %d, eta = %g, k = %g, beta = (%g,%g), csphase = %g\n",
p.maxK, p.maxR, p.lMax, p.eta, p.k, p.beta.x, p.beta.y, p.csphase);
printf("a = %g, K = %g, Kmax = %g, Rmax = %g, lMax = %d, eta = %g, k = %g, beta = (%g,%g), csphase = %g\n",
p.a, 4*M_PI/sqrt(3)/p.a, p.maxK, p.maxR, p.lMax, p.eta, p.k, p.beta.x, p.beta.y, p.csphase);
printf("sigma0: %.16g%+.16gj\n", creal(r->sigma0), cimag(r->sigma0));
for (qpms_l_t n = 0; n <= p.lMax; ++n) {
for (qpms_m_t m = -n; m <= n; ++m){
@ -101,6 +125,9 @@ int main() {
}
int ewaldtest_counter = 0;
ewaldtest_triang_results *ewaldtest_triang(const ewaldtest_triang_params p) {
const double a = p.a; //const double a = p.h * sqrt(3);
@ -134,6 +161,10 @@ ewaldtest_triang_results *ewaldtest_triang(const ewaldtest_triang_params p) {
points2d_rordered_t *Kpoints_plus_beta = points2d_rordered_shift(&(Klg->ps), p.beta,
8*DBL_EPSILON, 8*DBL_EPSILON);
char filename[BUFSIZ];
sprintf(filename, "betalattice_%d.out", ewaldtest_counter);
dump_points2d_rordered(Kpoints_plus_beta, filename);
point2d particle_shift = {0,0}; // TODO make this a parameter
if (0!=ewald32_sigma_long_shiftedpoints(results->sigmas_long,
@ -192,5 +223,6 @@ ewaldtest_triang_results *ewaldtest_triang(const ewaldtest_triang_params p) {
qpms_ewald32_constants_free(c);
triangular_lattice_gen_free(Klg);
triangular_lattice_gen_free(Rlg);
++ewaldtest_counter;
return results;
}