src/gromacs/topology/ifunc.h

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  37 #ifndef GMX_TOPOLOGY_IFUNC_H
  38 #define GMX_TOPOLOGY_IFUNC_H
  39
  40 #include "gromacs/math/vectypes.h"
  41
  42 struct t_fcdata;
  43 struct t_graph;
  44 union t_iparams;
  45 struct t_mdatoms;
  46 struct t_pbc;
  47
  48 /* TODO: Remove this typedef when t_ilist is removed */
  49 typedef int t_iatom;
  50
  51 /* Real vector type with an additional, unused 4th element.
  52  * This type is used to allow aligned 4-wide SIMD loads and stores.
  53  */
  54 typedef real rvec4[4];
  55
  56 /*
  57  * The function type t_ifunc() calculates one interaction, using iatoms[]
  58  * and iparams. Within the function the number of atoms to be used is
  59  * known. Within the function only the atomid part of the iatoms[] array
  60  * is supplied, not the type field (see also t_ilist). The function
  61  * returns the potential energy. If pbc==NULL the coordinates in x are
  62  * assumed to be such that no calculation of PBC is necessary,
  63  * If pbc!=NULL a full PBC calculation is performed.
  64  * If g!=NULL it is used for determining the shift forces.
  65  * With domain decomposition ddgatindex can be used for getting global
  66  * atom numbers for warnings and error messages.
  67  * ddgatindex is NULL when domain decomposition is not used.
  68  */
  69
  70 constexpr unsigned int IF_NULL       = 0;
  71 constexpr unsigned int IF_BOND       = 1 << 0;
  72 constexpr unsigned int IF_VSITE      = 1 << 1;
  73 constexpr unsigned int IF_CONSTRAINT = 1 << 2;
  74 constexpr unsigned int IF_CHEMBOND   = 1 << 3;
  75 constexpr unsigned int IF_BTYPE      = 1 << 4;
  76 constexpr unsigned int IF_ATYPE      = 1 << 5;
  77 constexpr unsigned int IF_TABULATED  = 1 << 6;
  78 constexpr unsigned int IF_LIMZERO    = 1 << 7;
  79 /* These flags tell to some of the routines what can be done with this
  80  * item in the list.
  81  * With IF_BOND a bonded interaction will be calculated.
  82  * With IF_BTYPE grompp can convert the bond to a Morse potential.
  83  * With IF_BTYPE or IF_ATYPE the bond/angle can be converted to
  84  * a constraint or used for vsite parameter determination by grompp.
  85  * IF_LIMZERO indicates that for a bonded interaction the potential
  86  * does goes to zero for large distances, thus if such an interaction
  87  * it not assigned to any node by the domain decompostion, the simulation
  88  * still continue, if mdrun has been told so.
  89  */
  90
  91 struct t_interaction_function // NOLINT (clang-analyzer-optin.performance.Padding)
  92 {
  93     const char *name;         /* the name of this function                      */
  94     const char *longname;     /* The name for printing etc.                   */
  95     int         nratoms;      /* nr of atoms needed for this function           */
  96     int         nrfpA, nrfpB; /* number of parameters for this function.      */
  97                               /* this corresponds to the number of params in  */
  98                               /* iparams struct! (see idef.h)                 */
  99     /* A and B are for normal and free energy components respectively.    */
 100     unsigned int    flags;    /* Flags (see above)                            */
 101 };
 102
 103 #define NRFPA(ftype) (interaction_function[(ftype)].nrfpA)
 104 #define NRFPB(ftype) (interaction_function[(ftype)].nrfpB)
 105 #define NRFP(ftype)  (NRFPA(ftype)+NRFPB(ftype))
 106 #define NRAL(ftype) (interaction_function[(ftype)].nratoms)
 107
 108 #define IS_CHEMBOND(ftype) (interaction_function[(ftype)].nratoms == 2 && (interaction_function[(ftype)].flags & IF_CHEMBOND))
 109 /* IS_CHEMBOND tells if function type ftype represents a chemical bond */
 110
 111 /* IS_ANGLE tells if a function type ftype represents an angle
 112  * Per Larsson, 2007-11-06
 113  */
 114 #define IS_ANGLE(ftype) (interaction_function[(ftype)].nratoms == 3 && (interaction_function[(ftype)].flags & IF_ATYPE))
 115 #define IS_VSITE(ftype) (interaction_function[(ftype)].flags & IF_VSITE)
 116
 117 #define IS_TABULATED(ftype) (interaction_function[(ftype)].flags & IF_TABULATED)
 118
 119 /* this MUST correspond to the
 120    t_interaction_function[F_NRE] in gmxlib/ifunc.c */
 121 enum
 122 {
 123     F_BONDS,
 124     F_G96BONDS,
 125     F_MORSE,
 126     F_CUBICBONDS,
 127     F_CONNBONDS,
 128     F_HARMONIC,
 129     F_FENEBONDS,
 130     F_TABBONDS,
 131     F_TABBONDSNC,
 132     F_RESTRBONDS,
 133     F_ANGLES,
 134     F_G96ANGLES,
 135     F_RESTRANGLES,
 136     F_LINEAR_ANGLES,
 137     F_CROSS_BOND_BONDS,
 138     F_CROSS_BOND_ANGLES,
 139     F_UREY_BRADLEY,
 140     F_QUARTIC_ANGLES,
 141     F_TABANGLES,
 142     F_PDIHS,
 143     F_RBDIHS,
 144     F_RESTRDIHS,
 145     F_CBTDIHS,
 146     F_FOURDIHS,
 147     F_IDIHS,
 148     F_PIDIHS,
 149     F_TABDIHS,
 150     F_CMAP,
 151     F_GB12_NOLONGERUSED,
 152     F_GB13_NOLONGERUSED,
 153     F_GB14_NOLONGERUSED,
 154     F_GBPOL_NOLONGERUSED,
 155     F_NPSOLVATION_NOLONGERUSED,
 156     F_LJ14,
 157     F_COUL14,
 158     F_LJC14_Q,
 159     F_LJC_PAIRS_NB,
 160     F_LJ,
 161     F_BHAM,
 162     F_LJ_LR_NOLONGERUSED,
 163     F_BHAM_LR_NOLONGERUSED,
 164     F_DISPCORR,
 165     F_COUL_SR,
 166     F_COUL_LR_NOLONGERUSED,
 167     F_RF_EXCL,
 168     F_COUL_RECIP,
 169     F_LJ_RECIP,
 170     F_DPD,
 171     F_POLARIZATION,
 172     F_WATER_POL,
 173     F_THOLE_POL,
 174     F_ANHARM_POL,
 175     F_POSRES,
 176     F_FBPOSRES,
 177     F_DISRES,
 178     F_DISRESVIOL,
 179     F_ORIRES,
 180     F_ORIRESDEV,
 181     F_ANGRES,
 182     F_ANGRESZ,
 183     F_DIHRES,
 184     F_DIHRESVIOL,
 185     F_CONSTR,
 186     F_CONSTRNC,
 187     F_SETTLE,
 188     F_VSITE2,
 189     F_VSITE3,
 190     F_VSITE3FD,
 191     F_VSITE3FAD,
 192     F_VSITE3OUT,
 193     F_VSITE4FD,
 194     F_VSITE4FDN,
 195     F_VSITEN,
 196     F_COM_PULL,
 197     F_EQM,
 198     F_EPOT,
 199     F_EKIN,
 200     F_ETOT,
 201     F_ECONSERVED,
 202     F_TEMP,
 203     F_VTEMP_NOLONGERUSED,
 204     F_PDISPCORR,
 205     F_PRES,
 206     F_DVDL_CONSTR,
 207     F_DVDL,
 208     F_DKDL,
 209     F_DVDL_COUL,
 210     F_DVDL_VDW,
 211     F_DVDL_BONDED,
 212     F_DVDL_RESTRAINT,
 213     F_DVDL_TEMPERATURE, /* not calculated for now, but should just be the energy (NVT) or enthalpy (NPT), or 0 (NVE) */
 214     F_NRE               /* This number is for the total number of energies      */
 215 };
 216
 217 static inline bool IS_RESTRAINT_TYPE(int ifunc)
 218 {
 219     return
 220         ifunc == F_POSRES || ifunc == F_FBPOSRES ||
 221         ifunc == F_DISRES || ifunc == F_RESTRBONDS || ifunc == F_DISRESVIOL ||
 222         ifunc == F_ORIRES || ifunc == F_ORIRESDEV ||
 223         ifunc == F_ANGRES || ifunc == F_ANGRESZ || ifunc == F_DIHRES;
 224 }
 225
 226 /* Maximum allowed number of atoms, parameters and terms in interaction_function.
 227  * Check kernel/toppush.c when you change these numbers.
 228  */
 229 constexpr int MAXATOMLIST   = 6;
 230 constexpr int MAXFORCEPARAM = 12;
 231 constexpr int NR_RBDIHS     = 6;
 232 constexpr int NR_CBTDIHS    = 6;
 233 constexpr int NR_FOURDIHS   = 4;
 234
 235 extern const t_interaction_function interaction_function[F_NRE];
 236 /* initialised interaction functions descriptor                         */
 237
 238 #endif