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Include Gromacs internal function for making Frames Whole

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Niels Müller
2019-10-24 12:45:13 +02:00
parent fa7e3347d9
commit b8b61380c8
2 changed files with 17 additions and 0 deletions
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pygmx/topology.pxd
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@ -146,3 +146,11 @@ cdef extern from "gromacs/topology/topology.h":
# cdef extern from "gromacs/topology/topology.h":
# generate a t_atoms struct for the system from gmx_mtop_t
# t_atoms* mtop2atoms(gmx_mtop_t *mtop)
cdef extern from "gromacs/topology/mtop_util.h":
t_atoms gmx_mtop_global_atoms(const gmx_mtop_t *mtop)
cdef extern from "gromacs/pbcutil/rmpbc.h":
void rm_gropbc(const t_atoms *atoms, rvec x[], const matrix box);