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#include <memory>
#include <vector>
#include <bitset>
#include "gromacs/math/vectypes.h"
#include "gromacs/topology/idef.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/classhelpers.h"
+ Include dependency graph for listed_forces.h:
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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, real *dvdlambda, const t_mdatoms *md, t_fcdata *fcd, 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.