First draft of a python wrapper for gromacs library

2016-03-16 13:07:02 +01:00
parent b49941595b
commit 58d5d3a6c4
12 changed files with 18621 additions and 0 deletions
--- a/pygmx/math.pxd
+++ b/pygmx/math.pxd
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+
+from utility cimport real
+
+cdef extern from "gromacs/math/vectypes.h":
+    ctypedef real   rvec[3]
+    ctypedef real   matrix[3][3]
+    ctypedef real   tensor[3][3]