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enabled selecting between serial and OpenMP distance functions #529

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Merged
richardjgowers merged 3 commits into from
Nov 12, 2015
Merged

enabled selecting between serial and OpenMP distance functions #529

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34defab
enabled selecting between serial and OpenMP distance functions
orbeckst Nov 11, 2015
789acd9
removed c_numpy.pxd and replaced with 'cimport numpy'
orbeckst Nov 11, 2015
19400a5
small modifications of distance calc backend selection
orbeckst Nov 12, 2015
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4,602 changes: 3,913 additions & 689 deletions package/MDAnalysis/coordinates/dcdtimeseries.c
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12 changes: 6 additions & 6 deletions package/MDAnalysis/coordinates/dcdtimeseries.pyx
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Original file line number Diff line number Diff line change
Expand Up @@ -15,8 +15,8 @@
# doi:10.1002/jcc.21787
#

cimport c_numpy
c_numpy.import_array()
import numpy
cimport numpy

ctypedef int size_t

Expand Down Expand Up @@ -61,8 +61,8 @@ import numpy as np

def __read_timecorrel(object self, object atoms, object atomcounts, object format, object auxdata, int sizedata, int lowerb, int upperb, int start, int stop, int skip):
cdef dcdhandle* dcd
cdef c_numpy.ndarray atomlist, atomcountslist, auxlist
cdef c_numpy.ndarray data, temp
cdef numpy.ndarray atomlist, atomcountslist, auxlist
cdef numpy.ndarray data, temp
cdef float *tempX, *tempY, *tempZ
cdef int rc
cdef char* fmtstr
Expand Down Expand Up @@ -135,8 +135,8 @@ def __read_timecorrel(object self, object atoms, object atomcounts, object forma

def __read_timeseries(object self, object atoms, int skip):
cdef dcdhandle* dcd
cdef c_numpy.ndarray atomlist
cdef c_numpy.ndarray coord, temp
cdef numpy.ndarray atomlist
cdef numpy.ndarray coord, temp
cdef float *tempX, *tempY, *tempZ
cdef int rc

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