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37 #include "nbnxn_kernel_ref.h"
47 #include "gromacs/math/functions.h"
48 #include "gromacs/math/vec.h"
49 #include "gromacs/mdlib/gmx_omp_nthreads.h"
50 #include "gromacs/mdlib/nb_verlet.h"
51 #include "gromacs/mdlib/nbnxn_consts.h"
52 #include "gromacs/mdtypes/interaction_const.h"
53 #include "gromacs/mdtypes/md_enums.h"
54 #include "gromacs/pbcutil/ishift.h"
55 #include "gromacs/utility/fatalerror.h"
56 #include "gromacs/utility/smalloc.h"
59 /* Analytical reaction-field kernels */
62 #include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
64 #define LJ_FORCE_SWITCH
65 #include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
66 #undef LJ_FORCE_SWITCH
68 #include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
72 #define LJ_EWALD_COMB_GEOM
73 #include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
74 #undef LJ_EWALD_COMB_GEOM
75 #define LJ_EWALD_COMB_LB
76 #include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
77 #undef LJ_EWALD_COMB_LB
83 /* Tabulated exclusion interaction electrostatics kernels */
86 #include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
88 #define LJ_FORCE_SWITCH
89 #include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
90 #undef LJ_FORCE_SWITCH
92 #include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
96 #define LJ_EWALD_COMB_GEOM
97 #include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
98 #undef LJ_EWALD_COMB_GEOM
99 #define LJ_EWALD_COMB_LB
100 #include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
101 #undef LJ_EWALD_COMB_LB
104 /* Twin-range cut-off kernels */
105 #define VDW_CUTOFF_CHECK
107 #include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
109 #define LJ_FORCE_SWITCH
110 #include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
111 #undef LJ_FORCE_SWITCH
112 #define LJ_POT_SWITCH
113 #include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
117 #define LJ_EWALD_COMB_GEOM
118 #include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
119 #undef LJ_EWALD_COMB_GEOM
120 #define LJ_EWALD_COMB_LB
121 #include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
122 #undef LJ_EWALD_COMB_LB
125 #undef VDW_CUTOFF_CHECK