Gromacs
2024.4
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#include <vector>
#include "gromacs/math/vec.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/utility/real.h"
This file declares functions for "pair" interactions (i.e. listed non-bonded interactions, e.g. 1-4 interactions)
Classes | |
class | gmx::ArrayRef< typename > |
STL-like interface to a C array of T (or part of a std container of T). More... | |
Functions | |
void | do_pairs (int ftype, int nbonds, const t_iatom iatoms[], const t_iparams iparams[], const rvec x[], rvec4 f[], rvec fshift[], const struct t_pbc *pbc, const real *lambda, real *dvdl, gmx::ArrayRef< const real > chargeA, gmx::ArrayRef< const real > chargeB, gmx::ArrayRef< const bool > atomIsPerturbed, gmx::ArrayRef< const unsigned short > cENER, int numEnergyGroups, const t_forcerec *fr, bool havePerturbedPairs, const gmx::StepWorkload &stepWork, gmx_grppairener_t *grppener, int *global_atom_index) |
Calculate VdW/charge listed pair interactions (usually 1-4 interactions). More... | |
void do_pairs | ( | int | ftype, |
int | nbonds, | ||
const t_iatom | iatoms[], | ||
const t_iparams | iparams[], | ||
const rvec | x[], | ||
rvec4 | f[], | ||
rvec | fshift[], | ||
const struct t_pbc * | pbc, | ||
const real * | lambda, | ||
real * | dvdl, | ||
gmx::ArrayRef< const real > | chargeA, | ||
gmx::ArrayRef< const real > | chargeB, | ||
gmx::ArrayRef< const bool > | atomIsPerturbed, | ||
gmx::ArrayRef< const unsigned short > | cENER, | ||
const int | numEnergyGroups, | ||
const t_forcerec * | fr, | ||
const bool | havePerturbedInteractions, | ||
const gmx::StepWorkload & | stepWork, | ||
gmx_grppairener_t * | grppener, | ||
int * | global_atom_index | ||
) |
Calculate VdW/charge listed pair interactions (usually 1-4 interactions).
global_atom_index is only passed for printing error messages.
Calculate VdW/charge listed pair interactions (usually 1-4 interactions).