From 80e05199420e6ca1c3d6bb28c21aeb3644d56d2d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Niels=20M=C3=BCller?= Date: Tue, 27 Sep 2016 13:50:08 +0200 Subject: [PATCH] Fix type conversion bug in xtcreader. --- pygmx/xtcio.pyx | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/pygmx/xtcio.pyx b/pygmx/xtcio.pyx index 822f9cc..e39e2ff 100644 --- a/pygmx/xtcio.pyx +++ b/pygmx/xtcio.pyx @@ -72,7 +72,8 @@ cdef array get_xtc_index(t_fileio *fio): cdef class XTCReader: cdef: t_fileio *fio - int natoms, cur_step + int natoms + gmx_int64_t cur_step real start_time, timestep, prec, cur_time bint has_cache, has_times rvec *coords @@ -194,7 +195,7 @@ cdef class XTCReader: cdef np.ndarray[real, ndim=2] coords = np.empty((self.natoms, 3), dtype=np_real) if frame < len(self): self.seek(frame) - read_next_xtc(self.fio, self.natoms, self.cur_step, &time, box, + read_next_xtc(self.fio, self.natoms, &self.cur_step, &time, box, coords.data, &self.prec, &_bOK) if _bOK: frame = XTCFrame()