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Fix type conversion bug in xtcreader.

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Niels Müller
2016-09-27 13:50:08 +02:00
parent ad482006b0
commit 80e0519942
1 changed files with 3 additions and 2 deletions
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5
pygmx/xtcio.pyx
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@ -72,7 +72,8 @@ cdef array get_xtc_index(t_fileio *fio):
cdef class XTCReader: cdef class XTCReader:
cdef: cdef:
t_fileio *fio t_fileio *fio
int natoms, cur_step int natoms
gmx_int64_t cur_step
real start_time, timestep, prec, cur_time real start_time, timestep, prec, cur_time
bint has_cache, has_times bint has_cache, has_times
rvec *coords rvec *coords
@ -194,7 +195,7 @@ cdef class XTCReader:
cdef np.ndarray[real, ndim=2] coords = np.empty((self.natoms, 3), dtype=np_real) cdef np.ndarray[real, ndim=2] coords = np.empty((self.natoms, 3), dtype=np_real)
if frame < len(self): if frame < len(self):
self.seek(frame) self.seek(frame)
read_next_xtc(self.fio, self.natoms, <gmx_int64_t *>self.cur_step, &time, box, read_next_xtc(self.fio, self.natoms, &self.cur_step, &time, box,
<rvec *>coords.data, &self.prec, &_bOK) <rvec *>coords.data, &self.prec, &_bOK)
if _bOK: if _bOK:
frame = XTCFrame() frame = XTCFrame()