Basic Python wrapper of qpms_scatsystem_t

Former-commit-id: e12b21cd5219f7a995c228de8758ef58498ac987

qpms/qpms_c.pyx

@@ -8,6 +8,7 @@ cimport cython
 from cython.parallel cimport parallel, prange
 import enum
 
+
 # Here will be enum and dtype definitions; maybe move these to a separate file
 class VSWFType(enum.IntEnum):
     ELECTRIC = QPMS_VSWF_ELECTRIC
@@ -1223,6 +1224,9 @@ cdef class FinitePointGroup:
             self.G = <qpms_finite_group_t *>0
             self.owns_data = False
 
+    cdef qpms_finite_group_t *rawpointer(self):
+        return self.G
+
 cdef class FinitePointGroupElement:
     '''TODO'''
     cdef readonly FinitePointGroup G
@@ -1286,7 +1290,48 @@ cdef class ScatteringSystem:
     '''
     Wrapper over the C qpms_scatsys_t structure.
     '''
-    pass
+    cdef list basespecs # Here we keep the references to occuring basespecs
+    #cdef list Tmatrices # Here we keep the references to occuring T-matrices
+    cdef qpms_scatsys_t *s
+
+    def __cinit__(self, particles, FinitePointGroup sym):
+        '''TODO doc.
+        Takes the particles (which have to be a sequence of instances of Particle),
+        fills them together with their t-matrices to the "proto-qpms_scatsys_t"
+        orig and calls qpms_scatsys_apply_symmetry
+        (and then cleans orig)
+        '''
+        cdef qpms_scatsys_t orig # This should be automatically init'd to 0 (CHECKME)
+        cdef qpms_ss_pi_t p_count = len(particles)
+        cdef qpms_ss_tmi_t tm_count = 0
+        tmindices = dict()
+        tmobjs = list()
+        for p in particles: # find and enumerate unique t-matrices
+            if id(p.t) not in tmindices:
+                tmindices[id(p.t)] = tm_count
+                tmobjs.append(p.t)
+                tm_count += 1
+        orig.tm_count = tm_count
+        orig.p_count = p_count
+        for tm in tmobjs: # create references to BaseSpec objects
+            self.basespecs.append(tm.spec)
+        try:
+            orig.tm = <qpms_tmatrix_t **>malloc(orig.tm_count * sizeof(orig.tm[0]))
+            if not orig.tm: raise MemoryError
+            orig.p = <qpms_particle_tid_t *>malloc(orig.p_count * sizeof(orig.p[0]))
+            if not orig.p: raise MemoryError
+            for tmi in range(tm_count):
+                orig.tm[tmi] = (<CTMatrix?>(tmobjs[tmi])).rawpointer()
+            for pi in range(p_count):
+                orig.p[pi].pos = particles[pi].p.pos
+                orig.p[pi].tmatrix_id = tmindices[id(particles[pi].t)]
+            self.s = qpms_scatsys_apply_symmetry(&orig, sym.rawpointer())
+        finally:
+            free(orig.tm)
+            free(orig.p)
+
+    def __dealloc__(self):
+        qpms_scatsys_free(self.s)
 
 def tlm2uvswfi(t, l, m):
     ''' TODO doc

qpms/qpms_cdefs.pxd

@@ -2,7 +2,7 @@ cimport numpy as np
 
 ctypedef double complex cdouble
 
-from libc.stdint cimport uintptr_t
+from libc.stdint cimport *
 
 cdef extern from "qpms_types.h":
     cdef struct cart3_t:
@@ -70,6 +70,8 @@ cdef extern from "qpms_types.h":
         QPMS_VSWF_ELECTRIC
         QPMS_VSWF_MAGNETIC
         QPMS_VSWF_LONGITUDINAL
+    ctypedef int32_t qpms_ss_tmi_t
+    ctypedef int32_t qpms_ss_pi_t
     ctypedef int qpms_gmi_t
     ctypedef int qpms_iri_t
     ctypedef const char * qpms_permutation_t
@@ -152,6 +154,8 @@ cdef extern from "groups.h":
         qpms_irot3_t *rep3d
         qpms_iri_t nirreps
         qpms_finite_group_irrep_t *irreps
+    qpms_finite_group_t QPMS_FINITE_GROUP_TRIVIAL
+    qpms_finite_group_t QPMS_FINITE_GROUP_TRIVIAL_G
 
 cdef extern from "symmetries.h":
     cdouble *qpms_zflip_uvswi_dense(cdouble *target, const qpms_vswf_set_spec_t *bspec)
@@ -212,14 +216,29 @@ cdef extern from "scatsystem.h":
     struct qpms_tmatrix_t:
         qpms_vswf_set_spec_t *spec
         cdouble *m
-        int owns_m # FIXME in fact bool
+        bint owns_m # FIXME in fact bool
     struct qpms_particle_t:
         cart3_t pos
         const qpms_tmatrix_t *tmatrix
+    struct qpms_particle_tid_t:
+        cart3_t pos
+        qpms_ss_tmi_t tmatrix_id
     struct qpms_tmatrix_interpolator_t:
         const qpms_vswf_set_spec_t *bspec
     struct qpms_scatsys_t:
-        pass # TODO
+        qpms_tmatrix_t **tm
+        qpms_ss_tmi_t tm_count
+        qpms_particle_tid_t *p
+        qpms_ss_pi_t p_count
+        # We shouldn't need more to construct a symmetric scatsystem
+    qpms_scatsys_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig, const qpms_finite_group_t *sym)
+    void qpms_scatsys_free(qpms_scatsys_t *s)
+    qpms_errno_t qpms_scatsys_dump(qpms_scatsys_t *ss, char *path) #NI
+    qpms_scatsys_t *qpms_scatsys_load(char *path) #NI
+    qpms_tmatrix_isclose(const qpms_tmatrix_t *A, const qpms_tmatrix_t *B,
+                const double rtol, const double atol)
+        
+        
 
 
 

qpms/scatsystem.h

@@ -290,6 +290,11 @@ typedef struct qpms_scatsys_t {
 
 /// Creates a new scatsys by applying a symmetry group, copying particles if needed.
 /** In fact, it copies everything except the vswf set specs, so keep them alive until scatsys is destroyed.
+ * The following fields must be filled:
+ * orig->tm
+ * orig->tm_count
+ * orig->p
+ * orig->p_count
  */
 qpms_scatsys_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig, const struct qpms_finite_group_t *sym);
 /// Destroys the result of qpms_scatsys_apply_symmetry or qpms_scatsys_load.