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Cython3 syntax .pyx files - WARNING: not tested #8

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Sep 15, 2023
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Cython3 syntax .pyx files - WARNING: not tested #8

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8,068 changes: 5,566 additions & 2,502 deletions newanalysis/functions/py_functions.c
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68,560 changes: 38,437 additions & 30,123 deletions newanalysis/gfunction/gfunction.cpp
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20 changes: 10 additions & 10 deletions newanalysis/gfunction/gfunction.pyx
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Original file line number Diff line number Diff line change
Expand Up @@ -260,7 +260,7 @@ class RDF(object):
if use_cuda and cu.cuda:
self.cuda = True
elif use_cuda and not cu.cuda:
print "No suitable CUDA device was found to calculate radial distribution functions. Using CPU instead."
print("No suitable CUDA device was found to calculate radial distribution functions. Using CPU instead.")
self.cuda = False
else:
self.cuda = False
Expand Down Expand Up @@ -577,16 +577,16 @@ cdef void calcHistoVoronoi(double *core_xyz, double *surr_xyz, double *core_dip,
cdef double *dest = <double*> np_dest.data
cdef double *box_dim = <double*> np_box_dim.data
cdef int ds_pos1, ds_pos2, shell, ix3, ix4
cdef int apr_core = ncore / nm_core
cdef int apr_surround = nsurround / nm_surround
cdef int apr_core = ncore // nm_core
cdef int apr_surround = nsurround // nm_surround


#TODO: Change with nm_core, int nm_surround, int delaunay_matrix, nshells

for i in prange(ncore, nogil=True):
#ix2=i*histo_n
ix2 = i*nshells*histo_n #ROLLBACK: ERASE THESE 2, UNCOMMENT ABOVE
ds_pos1 = i/apr_core
ds_pos1 = i//apr_core

if mode_sel & 2 or mode_sel & 4 or mode_sel & 16 or mode_sel & 32:
cpx = core_dip[i*3]
Expand All @@ -598,7 +598,7 @@ cdef void calcHistoVoronoi(double *core_xyz, double *surr_xyz, double *core_dip,
else:
j_begin = 0
for j in range(j_begin,nsurround):
ds_pos2 = j/apr_surround # ROLLBACK: ERASE THESE 2
ds_pos2 = j//apr_surround # ROLLBACK: ERASE THESE 2
shell = delaunay_matrix[ds_pos1*nsurround + ds_pos2] #Correctly shaped?
shell = shell-1
if shell < 0: shell = nshells-1
Expand Down Expand Up @@ -674,16 +674,16 @@ cdef void calcHistoVoronoiNonSelf(double *core_xyz, double *surr_xyz, double *co
cdef double *dest = <double*> np_dest.data
cdef double *box_dim = <double*> np_box_dim.data
cdef int ds_pos1, ds_pos2, shell, ix3, ix4
cdef int apr_core = ncore / nm_core
cdef int apr_surround = nsurround / nm_surround
cdef int apr_core = ncore // nm_core
cdef int apr_surround = nsurround // nm_surround


#TODO: Change with nm_core, int nm_surround, int delaunay_matrix, nshells

for i in prange(ncore, nogil=True):
#ix2=i*histo_n
ix2 = i*nshells*histo_n #ROLLBACK: ERASE THESE 2, UNCOMMENT ABOVE
ds_pos1 = i/apr_core
ds_pos1 = i//apr_core

if mode_sel & 2 or mode_sel & 4 or mode_sel & 16 or mode_sel & 32:
cpx = core_dip[i*3]
Expand All @@ -695,7 +695,7 @@ cdef void calcHistoVoronoiNonSelf(double *core_xyz, double *surr_xyz, double *co
else:
j_begin = 0
for j in range(j_begin,nsurround):
ds_pos2 = j/apr_surround # ROLLBACK: ERASE THESE 3
ds_pos2 = j//apr_surround # ROLLBACK: ERASE THESE 3
if(ds_pos1 == ds_pos2): continue
shell = delaunay_matrix[ds_pos1*nsurround + ds_pos2] #Correctly shaped?
shell = shell-1
Expand Down Expand Up @@ -799,7 +799,7 @@ class RDF_voronoi(object):
if use_cuda and cu.cuda:
self.cuda = True
elif use_cuda and not cu.cuda:
print "No suitable CUDA device was found to calculate radial distribution functions. Using CPU instead."
print("No suitable CUDA device was found to calculate radial distribution functions. Using CPU instead.")
self.cuda = False
else:
self.cuda = False
Expand Down
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