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Scatsystem metadata to iterate the particles in the orbit-layout order. 

Former-commit-id: 468f8c3ef64c891ae8f0ef415c6f30a42307d471
This commit is contained in:
Marek Nečada 2019-03-17 16:46:22 +00:00
parent 3e94b1baec
commit 96a6fdf7fa
2 changed files with 22 additions and 1 deletions
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17
qpms/scatsystem.c
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@ -672,6 +672,22 @@ qpms_scatsys_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig, const qp
} }
} }
qpms_ss_pi_t p_ot_cumsum = 0;
for (qpms_ss_oti_t oti = 0; oti < ss->orbit_type_count; ++oti) {
qpms_ss_orbit_type_t *ot = ss->orbit_types + oti;
ot->p_offset = p_ot_cumsum;
p_ot_cumsum += ot->size * ot->instance_count;
}
// Set ss->p_by_orbit[]
QPMS_CRASHING_MALLOC(ss->p_by_orbit, sizeof(qpms_ss_pi_t) * ss->p_count);
for (qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) {
const qpms_ss_particle_orbitinfo_t *oi = ss->p_orbitinfo + pi;
const qpms_ss_oti_t oti = oi->t;
const qpms_ss_orbit_type_t *ot = ss->orbit_types + oti;
ss->p_by_orbit[ot->p_offset + ot->size * oi->osn + oi->p] = pi;
}
ss->c = qpms_trans_calculator_init(lMax, normalisation); ss->c = qpms_trans_calculator_init(lMax, normalisation);
return ss; return ss;
} }
@ -688,6 +704,7 @@ void qpms_scatsys_free(qpms_scatsys_t *ss) {
free(ss->p_orbitinfo); free(ss->p_orbitinfo);
free(ss->orbit_types); free(ss->orbit_types);
free(ss->saecv_sizes); free(ss->saecv_sizes);
free(ss->p_by_orbit);
qpms_trans_calculator_free(ss->c); qpms_trans_calculator_free(ss->c);
} }
free(ss); free(ss);

4
qpms/scatsystem.h
View File

@ -358,6 +358,8 @@ typedef struct qpms_ss_orbit_type_t {
complex double *irbases; complex double *irbases;
/// TODO doc. /// TODO doc.
size_t instance_count; size_t instance_count;
/// Cumulative sum of the preceding ot->siza * ot->instance_count;
qpms_ss_pi_t p_offset;
} qpms_ss_orbit_type_t; } qpms_ss_orbit_type_t;
typedef ptrdiff_t qpms_ss_osn_t; ///< "serial number" of av orbit in a given type. typedef ptrdiff_t qpms_ss_osn_t; ///< "serial number" of av orbit in a given type.
@ -406,6 +408,8 @@ typedef struct qpms_scatsys_t {
// private // private
size_t max_bspecn; ///< Maximum tm[...]->spec->n. Mainly for workspace allocation. size_t max_bspecn; ///< Maximum tm[...]->spec->n. Mainly for workspace allocation.
/// Particles grouped by orbit (in the order corresponding to the packed memory layout).
qpms_ss_pi_t *p_by_orbit;
// We keep the p_orbitinfo arrays in this chunk in order to avoid memory fragmentation // We keep the p_orbitinfo arrays in this chunk in order to avoid memory fragmentation
char *otspace; char *otspace;