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ScatteringSystem constructor and destructor now run without crashing. 

Former-commit-id: ada6d5862be9226a467a7dafe2b9f197d3b67f69
This commit is contained in:
Marek Nečada 2019-03-03 00:56:06 +00:00
parent f785c7de29
commit 97843e2a3a
2 changed files with 7 additions and 1 deletions
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7
qpms/qpms_c.pyx
View File

@ -1260,6 +1260,10 @@ cdef class Particle:
def __get__(self): def __get__(self):
return <uintptr_t> &(self.p) return <uintptr_t> &(self.p)
cdef qpms_particle_t cval(Particle self):
'''Provides a copy for assigning in cython code'''
return self.p
property x: property x:
def __get__(self): def __get__(self):
return self.p.pos.x return self.p.pos.x
@ -1306,6 +1310,7 @@ cdef class ScatteringSystem:
cdef qpms_ss_tmi_t tm_count = 0 cdef qpms_ss_tmi_t tm_count = 0
tmindices = dict() tmindices = dict()
tmobjs = list() tmobjs = list()
self.basespecs=list()
for p in particles: # find and enumerate unique t-matrices for p in particles: # find and enumerate unique t-matrices
if id(p.t) not in tmindices: if id(p.t) not in tmindices:
tmindices[id(p.t)] = tm_count tmindices[id(p.t)] = tm_count
@ -1323,7 +1328,7 @@ cdef class ScatteringSystem:
for tmi in range(tm_count): for tmi in range(tm_count):
orig.tm[tmi] = (<CTMatrix?>(tmobjs[tmi])).rawpointer() orig.tm[tmi] = (<CTMatrix?>(tmobjs[tmi])).rawpointer()
for pi in range(p_count): for pi in range(p_count):
orig.p[pi].pos = particles[pi].p.pos orig.p[pi].pos = (<Particle?>(particles[pi])).cval().pos
orig.p[pi].tmatrix_id = tmindices[id(particles[pi].t)] orig.p[pi].tmatrix_id = tmindices[id(particles[pi].t)]
self.s = qpms_scatsys_apply_symmetry(&orig, sym.rawpointer()) self.s = qpms_scatsys_apply_symmetry(&orig, sym.rawpointer())
finally: finally:

1
qpms/scatsystem.c
View File

@ -433,6 +433,7 @@ qpms_scatsys_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig, const qp
for (opj = 0; opj < ot_current.size; ++opj) for (opj = 0; opj < ot_current.size; ++opj)
if (current_orbit[opj] == pj) break; // HIT, pj already on current orbit if (current_orbit[opj] == pj) break; // HIT, pj already on current orbit
if (opj == ot_current.size) { // MISS, pj is new on the orbit, extend the size and set the T-matrix id if (opj == ot_current.size) { // MISS, pj is new on the orbit, extend the size and set the T-matrix id
current_orbit[opj] = pj;
++ot_current.size; ++ot_current.size;
ot_current.tmatrices[opj] = ss->p[pj].tmatrix_id; ot_current.tmatrices[opj] = ss->p[pj].tmatrix_id;
} }