* the research papers on the package. Check out http://www.gromacs.org.
*/
-#ifndef _INTERACTION_CONST_
-#define _INTERACTION_CONST_
+#ifndef GMX_LEGACYHEADERS_INTERACTION_CONST_H
+#define GMX_LEGACYHEADERS_INTERACTION_CONST_H
+
+#include "gromacs/utility/real.h"
#ifdef __cplusplus
extern "C" {
typedef struct {
/* VdW */
+ int vdwtype;
int vdw_modifier;
real rvdw;
real rvdw_switch;
/* type of electrostatics (defined in enums.h) */
int eeltype;
+ int coulomb_modifier;
/* Coulomb */
real rcoulomb;
/* PME/Ewald */
real ewaldcoeff_q;
real ewaldcoeff_lj;
- real sh_ewald; /* -sh_ewald is added to the direct space potential */
+ int ljpme_comb_rule; /* LJ combination rule for the LJ PME mesh part */
+ real sh_ewald; /* -sh_ewald is added to the direct space potential */
+ real sh_lj_ewald; /* sh_lj_ewald is added to the correction potential */
/* Dielectric constant resp. multiplication factor for charges */
real epsilon_r;
entry quadruplets are: F[i], F[i+1]-F[i], V[i], 0,
this is used with single precision x86 SIMD for aligned loads */
real *tabq_coul_FDV0;
+
+ /* Vdw force table for LJ-PME, size of array is tabq_size (when used) */
+ real *tabq_vdw_F;
+ /* Vdw energy table for LJ-PME, size of array is tabq_size (when used) */
+ real *tabq_vdw_V;
+ /* Vdw force+energy table for LJ-PME, size of array is tabq_size*4, entry
+ quadruplets are: F[i], F[i+1]-F[i], V[i], 0, this is used with
+ single precision x86 SIMD for aligned loads */
+ real *tabq_vdw_FDV0;
+
} interaction_const_t;
#ifdef __cplusplus
}
#endif
-#endif /* _INTERACTION_CONST_ */
+#endif