#include <memory>
#include <vector>
#include <bitset>
#include "gromacs/math/vectypes.h"
#include "gromacs/topology/idef.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/utility/classhelpers.h"
This file contains declarations of high-level functions used by mdrun to compute energies and forces for listed interactions.
Clients of libgromacs that want to evaluate listed interactions should call functions declared here.
- Author
- Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m
-
Berk Hess hess@.nosp@m.kth..nosp@m.se
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using | BondedFunction = real(*)(int nbonds, const t_iatom iatoms[], const t_iparams iparams[], const rvec x[], rvec4 f[], rvec fshift[], const t_pbc *pbc, real lambda, gmx::ArrayRef< real > dvdlambda, const t_mdatoms *md, t_fcdata *fcd, t_disresdata *disresdata, t_oriresdata *oriresdata, int *ddgatindex) |
| Type of CPU function to compute a bonded interaction.
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