Make sure too close XTC Files.

2019-10-18 14:43:13 +02:00
parent a820741ec3
commit fa7e3347d9
1 changed files with 2 additions and 0 deletions
--- a/pygmx/xtcio.pyx
+++ b/pygmx/xtcio.pyx
@ -284,6 +284,8 @@ def append_xtcfile(filename, step, time, box, coords, prec):

    cdef t_fileio *fio = open_xtc(filename, b'a')
    write_xtc(fio, len(coords), step, time, <rvec *>b.data, <rvec *>x.data, <real> prec)
+    close_xtc(fio)
+