/usr/include/gromacs/legacyheaders/tables.h is in libgromacs-dev 5.1.2-1ubuntu1.
This file is owned by root:root, with mode 0o644.
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* This file is part of the GROMACS molecular simulation package.
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* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
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#ifndef _tables_h
#define _tables_h
#include "gromacs/legacyheaders/types/interaction_const.h"
#include "gromacs/legacyheaders/types/simple.h"
#ifdef __cplusplus
extern "C" {
#endif
#if 0
}
#endif
typedef double (*real_space_grid_contribution_computer)(double, double);
/* Function pointer used to tell table_spline3_fill_ewald_lr whether it
* should calculate the grid contribution for electrostatics or LJ.
*/
void table_spline3_fill_ewald_lr(real *table_F,
real *table_V,
real *table_FDV0,
int ntab,
double dx,
real beta,
real_space_grid_contribution_computer v_lr);
/* Fill tables of ntab points with spacing dr with the ewald long-range
* (mesh) force.
* There are three separate tables with format FDV0, F, and V.
* This function interpolates the Ewald mesh potential contribution
* with coefficient beta using a quadratic spline.
* The force can then be interpolated linearly.
*/
real ewald_spline3_table_scale(const interaction_const_t *ic);
/* Return the scaling for the Ewald quadratic spline tables. */
double v_q_ewald_lr(double beta, double r);
/* Return the real space grid contribution for Ewald*/
double v_lj_ewald_lr(double beta, double r);
/* Return the real space grid contribution for LJ-Ewald*/
#ifdef __cplusplus
}
#endif
#endif /* _tables\_h */
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