GMX_TABLE_FORMAT_NR
};
-enum {
- eNL_VDWQQ, eNL_VDW, eNL_QQ,
- eNL_VDWQQ_FREE, eNL_VDW_FREE, eNL_QQ_FREE,
- eNL_VDWQQ_WATER, eNL_QQ_WATER,
- eNL_VDWQQ_WATERWATER, eNL_QQ_WATERWATER,
+enum
+{
+ eNL_VDWQQ,
+ eNL_VDW,
+ eNL_QQ,
+ eNL_VDWQQ_FREE,
+ eNL_VDW_FREE,
+ eNL_QQ_FREE,
+ eNL_VDWQQ_WATER,
+ eNL_QQ_WATER,
+ eNL_VDWQQ_WATERWATER,
+ eNL_QQ_WATERWATER,
eNL_NR
};
#define MAX_CG 1024
-typedef struct {
- int ncg;
- int nj;
- int jcg[MAX_CG];
+typedef struct
+{
+ int ncg;
+ int nj;
+ int jcg[MAX_CG];
} t_ns_buf;
typedef struct t_nblist
{
- int igeometry; /* The type of list (atom, water, etc.) */
- int ielec; /* Coulomb loop type index for kernels */
- int ielecmod; /* Coulomb modifier (e.g. switch/shift) */
- int ivdw; /* VdW loop type index for kernels */
- int ivdwmod; /* VdW modifier (e.g. switch/shift) */
- int type; /* Type of interaction, listed in
- gmx_nblist_interaction_type */
-
- int nri, maxnri; /* Current/max number of i particles */
- int nrj, maxnrj; /* Current/max number of j particles */
- int * iinr; /* The i-elements */
- int * iinr_end; /* The end atom, only with enlistCG */
- int * gid; /* Index in energy arrays */
- int * shift; /* Shift vector index */
- int * jindex; /* Index in jjnr */
- int * jjnr; /* The j-atom list */
- int * jjnr_end; /* The end atom, only with enltypeCG */
- char * excl_fep; /* Exclusions for FEP with Verlet scheme */
- t_excl * excl; /* Exclusions, only with enltypeCG */
+ int igeometry; /* The type of list (atom, water, etc.) */
+ int ielec; /* Coulomb loop type index for kernels */
+ int ielecmod; /* Coulomb modifier (e.g. switch/shift) */
+ int ivdw; /* VdW loop type index for kernels */
+ int ivdwmod; /* VdW modifier (e.g. switch/shift) */
+ int type; /* Type of interaction, listed in
+ gmx_nblist_interaction_type */
+
+ int nri, maxnri; /* Current/max number of i particles */
+ int nrj, maxnrj; /* Current/max number of j particles */
+ int* iinr; /* The i-elements */
+ int* iinr_end; /* The end atom, only with enlistCG */
+ int* gid; /* Index in energy arrays */
+ int* shift; /* Shift vector index */
+ int* jindex; /* Index in jjnr */
+ int* jjnr; /* The j-atom list */
+ int* jjnr_end; /* The end atom, only with enltypeCG */
+ char* excl_fep; /* Exclusions for FEP with Verlet scheme */
+ t_excl* excl; /* Exclusions, only with enltypeCG */
/* We use separate pointers for kernels that compute both potential
* and force (vf suffix), only potential (v) or only force (f)
*/
- void * kernelptr_vf;
- void * kernelptr_v;
- void * kernelptr_f;
+ void* kernelptr_vf;
+ void* kernelptr_v;
+ void* kernelptr_f;
/* Pad the list of neighbors for each i atom with "-1" entries up to the
* simd_padding_width, if it is larger than 0. This is necessary for many
* accelerated kernels using single-instruction multiple-data operations
* internally.
*/
- int simd_padding_width;
+ int simd_padding_width;
} t_nblist;
/* Structure describing the data in a single table */
struct t_forcetable
{
- t_forcetable(enum gmx_table_interaction interaction,
- enum gmx_table_format format);
+ t_forcetable(enum gmx_table_interaction interaction, enum gmx_table_format format);
~t_forcetable();
- enum gmx_table_interaction interaction; /* Types of interactions stored in this table */
- enum gmx_table_format format; /* Interpolation type and data format */
+ enum gmx_table_interaction interaction; /* Types of interactions stored in this table */
+ enum gmx_table_format format; /* Interpolation type and data format */
- real r; /* range of the table */
- int n; /* n+1 is the number of table points */
- real scale; /* distance (nm) between two table points */
- real * data; /* the actual table data */
+ real r; /* range of the table */
+ int n; /* n+1 is the number of table points */
+ real scale; /* distance (nm) between two table points */
+ real* data; /* the actual table data */
/* Some information about the table layout. This can also be derived from the interpolation
- * type and the table interactions, but it is convenient to have here for sanity checks, and it makes it
- * much easier to access the tables in the nonbonded kernels when we can set the data from variables.
- * It is always true that stride = formatsize*ninteractions
+ * type and the table interactions, but it is convenient to have here for sanity checks, and it
+ * makes it much easier to access the tables in the nonbonded kernels when we can set the data
+ * from variables. It is always true that stride = formatsize*ninteractions
*/
- int formatsize; /* Number of fp variables for each table point (1 for F, 2 for VF, 4 for YFGH, etc.) */
- int ninteractions; /* Number of interactions in table, 1 for coul-only, 3 for coul+rep+disp. */
- int stride; /* Distance to next table point (number of fp variables per table point in total) */
+ int formatsize; /* Number of fp variables for each table point (1 for F, 2 for VF, 4 for YFGH, etc.) */
+ int ninteractions; /* Number of interactions in table, 1 for coul-only, 3 for coul+rep+disp. */
+ int stride; /* Distance to next table point (number of fp variables per table point in total) */
};
struct t_nblists
{
- struct t_forcetable *table_elec;
- struct t_forcetable *table_vdw;
- struct t_forcetable *table_elec_vdw;
+ struct t_forcetable* table_elec;
+ struct t_forcetable* table_vdw;
+ struct t_forcetable* table_elec_vdw;
/* The actual neighbor lists, short and long range, see enum above
* for definition of neighborlist indices.
struct t_nblist nlist_lr[eNL_NR];
};
-struct gmx_ns_t {
- gmx_bool bCGlist;
- int *simple_aaj;
- struct t_grid*grid;
- t_excl *bexcl;
- gmx_bool *bHaveVdW;
- t_ns_buf **ns_buf;
- gmx_bool *bExcludeAlleg;
- int nra_alloc;
- int cg_alloc;
- int **nl_sr;
- int *nsr;
- int **nl_lr_ljc;
- int **nl_lr_one;
- int *nlr_ljc;
- int *nlr_one;
+struct gmx_ns_t
+{
+ gmx_bool bCGlist;
+ int* simple_aaj;
+ struct t_grid* grid;
+ t_excl* bexcl;
+ gmx_bool* bHaveVdW;
+ t_ns_buf** ns_buf;
+ gmx_bool* bExcludeAlleg;
+ int nra_alloc;
+ int cg_alloc;
+ int** nl_sr;
+ int* nsr;
+ int** nl_lr_ljc;
+ int** nl_lr_one;
+ int* nlr_ljc;
+ int* nlr_one;
/* the nblists should probably go in here */
- gmx_bool nblist_initialized; /* has the nblist been initialized? */
- int dump_nl; /* neighbour list dump level (from env. var. GMX_DUMP_NL)*/
+ gmx_bool nblist_initialized; /* has the nblist been initialized? */
+ int dump_nl; /* neighbour list dump level (from env. var. GMX_DUMP_NL)*/
};
#endif /* GMX_MDTYPES_NBLIST_H */
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff