END_TEST
START_TEST (test_nb)
{
freesasa_set_verbosity(FREESASA_V_SILENT);
ck_assert_ptr_eq(cell_list_new(1,&coord),NULL);
ck_assert_int_eq(fill_cells(&a_cell_list,&coord),FREESASA_FAIL);
ck_assert_ptr_eq(freesasa_nb_alloc(10),NULL);
for (int i = 1; i < 50; ++i) {
set_fail_freq(i);
ck_assert_ptr_eq(freesasa_nb_alloc(2*i),NULL);
set_fail_freq(i);
ck_assert_ptr_eq(freesasa_nb_new(&coord,r),NULL);
}
set_fail_freq(1);
freesasa_set_verbosity(FREESASA_V_NORMAL);
}
int
init_sr(sr_data* sr_p,
double *sasa,
const coord_t *xyz,
const double *r,
double probe_radius,
int n_points)
{
int n_atoms = freesasa_coord_n(xyz);
coord_t *srp = test_points(n_points);
if (srp == NULL) return fail_msg("Failed to initialize test points.");
//store parameters and reference arrays
sr_data sr = {.n_atoms = n_atoms, .n_points = n_points,
.probe_radius = probe_radius,
.xyz = xyz, .srp = srp,
.sasa = sasa};
sr.r = malloc(sizeof(double)*n_atoms);
sr.r2 = malloc(sizeof(double)*n_atoms);
if (sr.r == NULL || sr.r2 == NULL) {
freesasa_coord_free(srp);
free(sr.r);
free(sr.r2);
return mem_fail();
}
for (int i = 0; i < n_atoms; ++i) {
sr.r[i] = r[i] + probe_radius;
sr.r2[i] = sr.r[i]*sr.r[i];
}
//calculate distances
sr.nb = freesasa_nb_new(xyz,sr.r);
if (sr.nb == NULL) {
freesasa_coord_free(srp);
free(sr.r);
free(sr.r2);
return mem_fail();
}
*sr_p = sr;
return FREESASA_SUCCESS;
}
int
init_sr(sr_data *sr,
double *sasa,
const coord_t *xyz,
const double *r,
double probe_radius,
int n_points)
{
int n_atoms = freesasa_coord_n(xyz);
coord_t *srp = test_points(n_points);
if (srp == NULL) return fail_msg("Failed to initialize test points.");
//store parameters and reference arrays
sr->n_atoms = n_atoms;
sr->n_points = n_points;
sr->probe_radius = probe_radius;
sr->xyz = xyz;
sr->srp = srp;
sr->sasa = sasa;
sr->nb = NULL;
sr->r = malloc(sizeof(double)*n_atoms);
sr->r2 = malloc(sizeof(double)*n_atoms);
if (sr->r == NULL || sr->r2 == NULL) goto cleanup;
for (int i = 0; i < n_atoms; ++i) {
double ri = r[i] + probe_radius;
sr->r[i] = ri;
sr->r2[i] = ri * ri;
}
//calculate distances
sr->nb = freesasa_nb_new(xyz, sr->r);
if (sr->nb == NULL) goto cleanup;
return FREESASA_SUCCESS;
cleanup:
release_sr(sr);
return mem_fail();
}