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47 } /* fixes auto-indentation problems */
51 #include "types/simple.h"
54 /* Structure to collect kernel data not available in forcerec or mdatoms structures.
55 * This is only used inside the nonbonded module.
60 t_blocka * exclusions;
64 /* pointers to tables */
65 t_forcetable * table_elec;
66 t_forcetable * table_vdw;
67 t_forcetable * table_elec_vdw;
70 real * energygrp_elec;
72 real * energygrp_polarization;
78 nb_kernel_t (t_nblist * nlist,
83 nb_kernel_data_t * kernel_data,
87 /* Structure with a kernel pointer and settings. This cannot be abstract
88 * since we define the kernel list statically for each architecture in a header,
89 * and use it to set up the kernel hash functions to find kernels.
91 * The electrostatics/vdw names should be obvious and correspond to the
92 * forms of the interactions calculated in this function, and the interaction
93 * modifiers describe switch/shift and similar alterations. Geometry refers
94 * to whether this kernel calculates interactions between single particles or
95 * waters (groups of 3/4 atoms) for better performance. Finally, the VF string
96 * selects whether the kernel calculates only potential, only force, or both
98 * The allowed values for kernel interactions are described by the
99 * enumerated types gmx_nbkernel_elec and gmx_nbkernel_vdw (see types/enums.h).
100 * Note that these are deliberately NOT identical to the interactions the
101 * user can set, since some user-specified interactions will be tabulated, and
102 * Lennard-Jones and Buckingham use different kernels while their setting in
103 * the input is decided by nonbonded parameter formats rather than mdp options.
105 * The interaction modifiers are described by the eintmod enum type, while
106 * the kernel geometry is decided from the neighborlist geometry, which is
107 * described by the enum gmx_nblist_kernel_geometry (again, see types/enums.h).
110 * Note that any particular implementation of kernels might not support all of
111 * these strings. In fact, some might not be supported by any architecture yet.
112 * The whole point of using strings and hashes is that we do not have to define a
113 * unique set of strings in a single place. Thus, as long as you implement a
114 * corresponding kernel, you could in theory provide any string you want.
116 typedef struct nb_kernel_info
118 nb_kernel_t * kernelptr;
119 const char * kernelname;
120 const char * architecture; /* e.g. "C", "SSE", "BlueGene", etc. */
122 const char * electrostatics;
123 const char * electrostatics_modifier;
125 const char * vdw_modifier;
126 const char * geometry;
127 const char * other; /* Any extra info you want/need to select a kernel */
128 const char * vf; /* "PotentialAndForce", "Potential", or "Force" */
134 nb_kernel_list_add_kernels(nb_kernel_info_t * new_kernelinfo,
138 nb_kernel_list_hash_init(void);
140 /* Return a function pointer to the nonbonded kernel pointer with
141 * settings according to the text strings provided. GROMACS does not guarantee
142 * the existence of accelerated kernels for any combination, so the return value
144 * In that case, you can try a different/lower-level acceleration, and
145 * eventually you need to prepare to fall back to generic kernels or change
146 * your settings and try again.
148 * The names of the text strings are obviously meant to reflect settings in
149 * GROMACS, but inside this routine they are merely used as a set of text
150 * strings not defined here. The routine will simply compare the arguments with
151 * the contents of the corresponding strings in the nb_kernel_list_t structure.
153 * This function does not check whether the kernel in question can run on the
154 * present architecture since that would require a slow cpuid call for every
158 nb_kernel_list_findkernel(FILE * log,
159 const char * architecture,
160 const char * electrostatics,
161 const char * electrostatics_modifier,
163 const char * vdw_modifier,
164 const char * geometry,
174 #endif /* _nb_kernel_h_ */