#define _pme_h
#include <stdio.h>
-#include "typedefs.h"
-#include "sim_util.h"
+
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/math/gmxcomplex.h"
+#include "gromacs/timing/wallcycle.h"
+#include "gromacs/timing/walltime_accounting.h"
#ifdef __cplusplus
extern "C" {
typedef real *splinevec[DIM];
enum {
- GMX_SUM_QGRID_FORWARD, GMX_SUM_QGRID_BACKWARD
+ GMX_SUM_GRID_FORWARD, GMX_SUM_GRID_BACKWARD
};
int gmx_pme_init(gmx_pme_t *pmedata, t_commrec *cr,
* Return value 0 indicates all well, non zero is an error code.
*/
-#define GMX_PME_SPREAD_Q (1<<0)
+#define GMX_PME_SPREAD (1<<0)
#define GMX_PME_SOLVE (1<<1)
#define GMX_PME_CALC_F (1<<2)
#define GMX_PME_CALC_ENER_VIR (1<<3)
*/
#define GMX_PME_DO_COULOMB (1<<13)
#define GMX_PME_DO_LJ (1<<14)
-#define GMX_PME_LJ_LB (1<<15)
-#define GMX_PME_DO_ALL_F (GMX_PME_SPREAD_Q | GMX_PME_SOLVE | GMX_PME_CALC_F)
+#define GMX_PME_DO_ALL_F (GMX_PME_SPREAD | GMX_PME_SOLVE | GMX_PME_CALC_F)
int gmx_pme_do(gmx_pme_t pme,
int start, int homenr,
void gmx_pme_calc_energy(gmx_pme_t pme, int n, rvec *x, real *q, real *V);
/* Calculate the PME grid energy V for n charges with a potential
* in the pme struct determined before with a call to gmx_pme_do
- * with at least GMX_PME_SPREAD_Q and GMX_PME_SOLVE specified.
+ * with at least GMX_PME_SPREAD and GMX_PME_SOLVE specified.
* Note that the charges are not spread on the grid in the pme struct.
* Currently does not work in parallel or with free energy.
*/
/* Initialize the PME-only side of the PME <-> PP communication */
void gmx_pme_send_parameters(t_commrec *cr,
+ const interaction_const_t *ic,
gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj,
real *chargeA, real *chargeB,
- real *c6A, real *c6B, real *sigmaA, real *sigmaB,
+ real *sqrt_c6A, real *sqrt_c6B,
+ real *sigmaA, real *sigmaB,
int maxshift_x, int maxshift_y);
/* Send the charges and maxshift to out PME-only node. */
pmerecvqxRESETCOUNTERS /* reset the cycle and flop counters */
};
-int gmx_pme_recv_params_coords(gmx_pme_pp_t pme_pp,
+int gmx_pme_recv_coeffs_coords(gmx_pme_pp_t pme_pp,
int *natoms,
real **chargeA, real **chargeB,
- real **c6A, real **c6B,
+ real **sqrt_c6A, real **sqrt_c6B,
real **sigmaA, real **sigmaB,
matrix box, rvec **x, rvec **f,
int *maxshift_x, int *maxshift_y,