IPKM/python-pygmx
3
0
Fork 0
Code Issues Pull Requests Activity

Make sure too close XTC Files.

Browse Source
This commit is contained in:
Niels Müller
2019-10-18 14:43:13 +02:00
parent a820741ec3
commit fa7e3347d9
1 changed files with 2 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
pygmx/xtcio.pyx
View File

@ -284,6 +284,8 @@ def append_xtcfile(filename, step, time, box, coords, prec):
cdef t_fileio *fio = open_xtc(filename, b'a') cdef t_fileio *fio = open_xtc(filename, b'a')
write_xtc(fio, len(coords), step, time, <rvec *>b.data, <rvec *>x.data, <real> prec) write_xtc(fio, len(coords), step, time, <rvec *>b.data, <rvec *>x.data, <real> prec)
close_xtc(fio)