src/gromacs/legacyheaders/types/ifunc.h

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  37
  38
  39 #ifndef _ifunc_h
  40 #define _ifunc_h
  41
  42 #include "gromacs/topology/idef.h"
  43
  44 #ifdef __cplusplus
  45 extern "C" {
  46 #endif
  47
  48 struct t_fcdata;
  49 struct t_graph;
  50 struct t_mdatoms;
  51 struct t_pbc;
  52
  53 typedef real t_ifunc (int nbonds, const t_iatom iatoms[],
  54                       const t_iparams iparams[],
  55                       const rvec x[], rvec f[], rvec fshift[],
  56                       const struct t_pbc *pbc, const struct t_graph *g,
  57                       real lambda, real *dvdlambda,
  58                       const struct t_mdatoms *md, struct t_fcdata *fcd,
  59                       int *ddgatindex);
  60
  61 /*
  62  * The function type t_ifunc() calculates one interaction, using iatoms[]
  63  * and iparams. Within the function the number of atoms to be used is
  64  * known. Within the function only the atomid part of the iatoms[] array
  65  * is supplied, not the type field (see also t_ilist). The function
  66  * returns the potential energy. If pbc==NULL the coordinates in x are
  67  * assumed to be such that no calculation of PBC is necessary,
  68  * If pbc!=NULL a full PBC calculation is performed.
  69  * If g!=NULL it is used for determining the shift forces.
  70  * With domain decomposition ddgatindex can be used for getting global
  71  * atom numbers for warnings and error messages.
  72  * ddgatindex is NULL when domain decomposition is not used.
  73  */
  74
  75 #define IF_NULL       0
  76 #define IF_BOND       1
  77 #define IF_VSITE      1<<1
  78 #define IF_CONSTRAINT 1<<2
  79 #define IF_CHEMBOND   1<<3
  80 #define IF_BTYPE      1<<4
  81 #define IF_ATYPE      1<<5
  82 #define IF_TABULATED  1<<6
  83 #define IF_LIMZERO    1<<7
  84 /* These flags tell to some of the routines what can be done with this
  85  * item in the list.
  86  * With IF_BOND a bonded interaction will be calculated.
  87  * With IF_BTYPE grompp can convert the bond to a Morse potential.
  88  * With IF_BTYPE or IF_ATYPE the bond/angle can be converted to
  89  * a constraint or used for vsite parameter determination by grompp.
  90  * IF_LIMZERO indicates that for a bonded interaction the potential
  91  * does goes to zero for large distances, thus if such an interaction
  92  * it not assigned to any node by the domain decompostion, the simulation
  93  * still continue, if mdrun has been told so.
  94  */
  95 typedef struct
  96 {
  97     const char *name;         /* the name of this function                      */
  98     const char *longname;     /* The name for printing etc.                   */
  99     int         nratoms;      /* nr of atoms needed for this function           */
 100     int         nrfpA, nrfpB; /* number of parameters for this function.      */
 101                               /* this corresponds to the number of params in  */
 102                               /* iparams struct! (see idef.h)                 */
 103     /* A and B are for normal and free energy components respectively.    */
 104     unsigned long   flags;    /* Flags (see above)                            */
 105     int             nrnb_ind; /* index for nrnb (-1 if unknown)               */
 106     t_ifunc        *ifunc;    /* the function it self                           */
 107 } t_interaction_function;
 108
 109 #define NRFPA(ftype) (interaction_function[(ftype)].nrfpA)
 110 #define NRFPB(ftype) (interaction_function[(ftype)].nrfpB)
 111 #define NRFP(ftype)  (NRFPA(ftype)+NRFPB(ftype))
 112 #define NRAL(ftype) (interaction_function[(ftype)].nratoms)
 113
 114 #define IS_CHEMBOND(ftype) (interaction_function[(ftype)].nratoms == 2 && (interaction_function[(ftype)].flags & IF_CHEMBOND))
 115 /* IS_CHEMBOND tells if function type ftype represents a chemical bond */
 116
 117 /* IS_ANGLE tells if a function type ftype represents an angle
 118  * Per Larsson, 2007-11-06
 119  */
 120 #define IS_ANGLE(ftype) (interaction_function[(ftype)].nratoms == 3 && (interaction_function[(ftype)].flags & IF_ATYPE))
 121 #define IS_VSITE(ftype) (interaction_function[(ftype)].flags & IF_VSITE)
 122
 123 #define IS_TABULATED(ftype) (interaction_function[(ftype)].flags & IF_TABULATED)
 124
 125 extern const t_interaction_function interaction_function[F_NRE];
 126 /* initialised interaction functions descriptor                         */
 127
 128 #ifdef __cplusplus
 129 }
 130 #endif
 131
 132
 133 #endif