listed_forces.h File Reference

#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"

Include dependency graph for listed_forces.h:

Description

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

Classes
class	gmx::ArrayRef< typename >
	STL-like interface to a C array of T (or part of a std container of T). More...
class	gmx::ArrayRefWithPadding< typename >
	Interface to a C array of T (or part of a std container of T), that includes padding that is suitable for the kinds of SIMD operations GROMACS uses. More...
class	ListedForces
	Class for calculating listed interactions, uses OpenMP parallelization. More...

Typedefs
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.

Functions
BondedFunction	bondedFunction (int ftype)
	Getter for finding a callable CPU function to compute an ftype interaction.