First draft of a python wrapper for gromacs library

This commit is contained in:
Niels Müller
2016-03-16 13:07:02 +01:00
parent b49941595b
commit 58d5d3a6c4
12 changed files with 18621 additions and 0 deletions

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pygmx/utility.pxd Normal file
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# C-API in gromacs/utility
#cdef extern from "inttypes.h":
ctypedef int __int64
cdef extern from "gromacs/utility/basedefinitions.h":
ctypedef int gmx_bool
ctypedef __int64 gmx_int64_t
cdef extern from "gromacs/utility/real.h":
ctypedef double real
cdef extern from "gromacs/utility/futil.h":
ctypedef gmx_int64_t gmx_off_t