pme_internal.h File Reference

#include "config.h"
#include <vector>
#include "gromacs/math/gmxcomplex.h"
#include "gromacs/utility/alignedallocator.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/defaultinitializationallocator.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/gmxmpi.h"
#include "spline_vectors.h"

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Description

This file contains function declarations necessary for computing energies and forces for the PME long-ranged part (Coulomb and LJ).

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Macros
#define	PME_ORDER_MAX   12
	We only define a maximum to be able to use local arrays without allocation. An order larger than 12 should never be needed, even for test cases. If needed it can be changed here.
#define	PME_GRID_QA   0
	Grid indices for A state for charge and Lennard-Jones C6.
#define	PME_GRID_C6A   2
#define	DO_Q   2 /* Electrostatic grids have index q<2 */
	Flags that indicate the number of PME grids in use.
#define	DO_Q_AND_LJ   4 /* non-LB LJ grids have index 2 <= q < 4 */
#define	DO_Q_AND_LJ_LB   9 /* With LB rules we need a total of 2+7 grids */

Typedefs
typedef struct gmx_parallel_3dfft *	gmx_parallel_3dfft_t
	A repeat of typedef from parallel_3dfft.h.

Variables
static const real	lb_scale_factor []
	Pascal triangle coefficients scaled with (1/2)^6 for LJ-PME with LB-rules. More...
static const real	lb_scale_factor_symm [] = { 2.0 / 64, 12.0 / 64, 30.0 / 64, 20.0 / 64 }
	Pascal triangle coefficients used in solve_pme_lj_yzx, only need to do 4 calculations due to symmetry.

Variable Documentation

const real lb_scale_factor[]

static

Initial value:

= { 1.0 / 64,  6.0 / 64, 15.0 / 64, 20.0 / 64,
                                        15.0 / 64, 6.0 / 64, 1.0 / 64 }

Pascal triangle coefficients scaled with (1/2)^6 for LJ-PME with LB-rules.