ss: Allocate memory for the orbit information. Orbit building not done yet.

Former-commit-id: b8b0435bc90f456077e82e5f954644455a3dcc42

qpms/scatsystem.c

@@ -282,7 +282,7 @@ qpms_scatsys_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig, const qp
     for (qpms_ss_pi_t j = 0; j < i; ++j)
       assert(!cart3_isclose(orig->p[i].pos, orig->p[j].pos, 0, QPMS_SCATSYS_LEN_RTOL * lenscale));
 
-  // Allocate T-matrix and particle arrays
+  // Allocate T-matrix, particle and particle orbit info arrays
   qpms_scatsys_t *ss = malloc(sizeof(qpms_scatsys_t));
   ss->lenscale = lenscale;
 
@@ -291,6 +291,7 @@ qpms_scatsys_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig, const qp
 
   ss->p_capacity = sym->order * orig->p_count;
   ss->p = malloc(ss->p_capacity * sizeof(qpms_particle_tid_t));
+  ss->p_orbitinfo = malloc(ss->p_capacity * sizeof(qpms_ss_particle_orbitinfo_t));
 
   // Copy T-matrices; checking for duplicitie
 
@@ -343,12 +344,32 @@ qpms_scatsys_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig, const qp
   ss->tm_sym_map = realloc(ss->tm_sym_map, sizeof(qpms_ss_tmi_t) * sym->order * ss->tm_count);
   // tm could be realloc'd as well, but those are just pointers, not likely many.
  
+
   // allocate particle symmetry map
   ss->p_sym_map = malloc(sizeof(qpms_ss_pi_t) * sym->order * sym->order * ss->p_count);
+  // allocate orbit type array (TODO realloc later if too long)
+  ss->orbit_type_count = 0;
+  ss->orbit_types = calloc(ss->p_count, sizeof(qpms_ss_orbit_type_t));
+
+  ss->otspace_end = ss->otspace = malloc( // reallocate later
+      (sizeof(qpms_ss_orbit_pi_t) * sym->order
+       + sizeof(qpms_ss_tmi_t) * sym->order) * ss->p_count);
+  
+  // Workspace for the orbit type determination
+  qpms_ss_orbit_type_t ot_current;
+  qpms_ss_orbit_pi_t ot_current_action[sym->order];
+  qpms_ss_pi_t current_orbit[sym->order];
+  qpms_ss_tmi_t ot_current_tmatrices[sym->order];
+  ot_current.action = ot_current_action;
+  ot_current.tmatrices = ot_current_tmatrices;
+
+
   // Extend the particle list by the symmetry operations, check that particles mapped by symmetry ops on themselves
   // have the correct symmetry
-  // TODO this could be sped up to O(npart * log(npart)); let's see later if it is needed.
+  // TODO this could be sped up to O(npart * log(npart)); let's see later whether needed.
-  for (qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi)
+  for (qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) {
+    const bool new_orbit = (ss->p_orbitinfo[pi].size == 0); // TODO build the orbit!!!
+    
     for (qpms_gmi_t gmi = 0; gmi < sym->order; ++gmi) {
       cart3_t newpoint = qpms_irot3_apply_cart3(sym->rep3d[gmi], ss->p[pi].pos);
       qpms_ss_tmi_t new_tmi = ss->tm_sym_map[gmi + ss->p[pi].tmatrix_id * sym->order]; // transformed t-matrix index
@@ -368,9 +389,12 @@ qpms_scatsys_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig, const qp
       }
       ss->p_sym_map[gmi + pi * sym->order] = pi;
     }
+  }
   // Possibly free some space using the new ss->p_count instead of (old) ss->p_count*sym->order
   ss->p_sym_map = realloc(ss->p_sym_map, sizeof(qpms_ss_pi_t) * sym->order * ss->p_count);
-  ss->p = realloc(ss->p, sizeof(qpms_particle_tid_t) * ss->p_count); ss->p_capacity = ss->p_count;
+  ss->p = realloc(ss->p, sizeof(qpms_particle_tid_t) * ss->p_count); 
+  ss->p_orbitinfo = realloc(ss->p_orbitinfo, sizeof(qpms_ss_particle_orbitinfo_t)*ss->p_count);
+  ss->p_capacity = ss->p_count;
 
   ss->sym = sym;
 
@@ -392,6 +416,9 @@ void qpms_scatsys_free(qpms_scatsys_t *ss) {
   free(ss->fecv_pstarts);
   free(ss->tm_sym_map);
   free(ss->p_sym_map);
+  free(ss->otspace);
+  free(ss->p_orbitinfo);
+  free(ss->orbit_types);
   free(ss);
 }
 

qpms/scatsystem.h

@@ -220,6 +220,8 @@ typedef qpms_tmi_t qpms_ss_oti_t; ///< Auxilliary type used for labeling orbit t
  * TODO DOC how the process of assigning the particle IDs actually work, orbit type (non-)uniqueness.
  *
  *
+ * Memory is managed by qpms_scatspec_t; qpms_ss_orbit_type_t does not own anything.
+ *
  */
 typedef struct qpms_ss_orbit_type_t {
 	qpms_gmi_t size; ///< Size of the orbit (a divisor of the group order).
@@ -238,7 +240,7 @@ typedef struct qpms_ss_orbit_type_t {
 	 *
 	 * The size of this array is \a size.
 	 */
-	qpms_ss_tmi_t tmatrices;
+	qpms_ss_tmi_t *tmatrices;
 } qpms_ss_orbit_type_t;
 
 /// Auxillary type used in qpms_scatsys_t that identifies the particle's orbit and its id inside that orbit.
@@ -266,7 +268,7 @@ typedef struct qpms_scatsys_t {
 	qpms_ss_oti_t orbit_type_count;
 	qpms_ss_orbit_type_t *orbit_types; ///< (Array length is \a orbit_type_count.)
 
-	qpms_ss_particle_orbitinfo_t *orbitinfo; ///< Orbit type identification of each particle. (Array length is \a p_count.)
+	qpms_ss_particle_orbitinfo_t *p_orbitinfo; ///< Orbit type identification of each particle. (Array length is \a p_count.)
 
 	size_t fecv_size; ///< Number of elements of a full excitation coefficient vector size. 
 	//size_t *saecv_sizes; ///< NI. Number of elements of symmetry-adjusted coefficient vector sizes (order as in sym->irreps). 
@@ -278,6 +280,10 @@ typedef struct qpms_scatsys_t {
 	// TODO shifted origin of the symmetry group etc.
 	// TODO some indices for fast operations here.
 	// private
+	
+	// We keep the p_orbitinfo arrays in this chunk in order to avoid memory fragmentation
+	void *otspace;
+	char *otspace_end;
 	double lenscale; // radius of the array, used as a relative tolerance measure
 } qpms_scatsys_t;