src/gromacs/topology/ifunc.h

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  38 #ifndef GMX_TOPOLOGY_IFUNC_H
  39 #define GMX_TOPOLOGY_IFUNC_H
  40
  41 #include "gromacs/math/vectypes.h"
  42
  43 struct t_fcdata;
  44 struct t_graph;
  45 union t_iparams;
  46 struct t_mdatoms;
  47 struct t_pbc;
  48
  49 /* TODO: Remove this typedef when t_ilist is removed */
  50 typedef int t_iatom;
  51
  52 /* Real vector type with an additional, unused 4th element.
  53  * This type is used to allow aligned 4-wide SIMD loads and stores.
  54  */
  55 typedef real rvec4[4];
  56
  57 /*
  58  * The function type t_ifunc() calculates one interaction, using iatoms[]
  59  * and iparams. Within the function the number of atoms to be used is
  60  * known. Within the function only the atomid part of the iatoms[] array
  61  * is supplied, not the type field (see also t_ilist). The function
  62  * returns the potential energy. If pbc==NULL the coordinates in x are
  63  * assumed to be such that no calculation of PBC is necessary,
  64  * If pbc!=NULL a full PBC calculation is performed.
  65  * If g!=NULL it is used for determining the shift forces.
  66  * With domain decomposition ddgatindex can be used for getting global
  67  * atom numbers for warnings and error messages.
  68  * ddgatindex is NULL when domain decomposition is not used.
  69  */
  70
  71 constexpr unsigned int IF_NULL       = 0;
  72 constexpr unsigned int IF_BOND       = 1 << 0;
  73 constexpr unsigned int IF_VSITE      = 1 << 1;
  74 constexpr unsigned int IF_CONSTRAINT = 1 << 2;
  75 constexpr unsigned int IF_CHEMBOND   = 1 << 3;
  76 constexpr unsigned int IF_BTYPE      = 1 << 4;
  77 constexpr unsigned int IF_ATYPE      = 1 << 5;
  78 constexpr unsigned int IF_TABULATED  = 1 << 6;
  79 constexpr unsigned int IF_LIMZERO    = 1 << 7;
  80 /* These flags tell to some of the routines what can be done with this
  81  * item in the list.
  82  * With IF_BOND a bonded interaction will be calculated.
  83  * With IF_BTYPE grompp can convert the bond to a Morse potential.
  84  * With IF_BTYPE or IF_ATYPE the bond/angle can be converted to
  85  * a constraint or used for vsite parameter determination by grompp.
  86  * IF_LIMZERO indicates that for a bonded interaction the potential
  87  * does goes to zero for large distances, thus if such an interaction
  88  * it not assigned to any node by the domain decompostion, the simulation
  89  * still continue, if mdrun has been told so.
  90  */
  91
  92 struct t_interaction_function // NOLINT (clang-analyzer-optin.performance.Padding)
  93 {
  94     const char* name;         /* the name of this function                      */
  95     const char* longname;     /* The name for printing etc.                   */
  96     int         nratoms;      /* nr of atoms needed for this function           */
  97     int         nrfpA, nrfpB; /* number of parameters for this function.      */
  98                               /* this corresponds to the number of params in  */
  99                               /* iparams struct! (see idef.h)                 */
 100     /* A and B are for normal and free energy components respectively.    */
 101     unsigned int flags; /* Flags (see above)                            */
 102 };
 103
 104 #define NRFPA(ftype) (interaction_function[(ftype)].nrfpA)
 105 #define NRFPB(ftype) (interaction_function[(ftype)].nrfpB)
 106 #define NRFP(ftype) (NRFPA(ftype) + NRFPB(ftype))
 107 #define NRAL(ftype) (interaction_function[(ftype)].nratoms)
 108
 109 #define IS_CHEMBOND(ftype) \
 110     (interaction_function[(ftype)].nratoms == 2 && (interaction_function[(ftype)].flags & IF_CHEMBOND))
 111 /* IS_CHEMBOND tells if function type ftype represents a chemical bond */
 112
 113 /* IS_ANGLE tells if a function type ftype represents an angle
 114  * Per Larsson, 2007-11-06
 115  */
 116 #define IS_ANGLE(ftype) \
 117     (interaction_function[(ftype)].nratoms == 3 && (interaction_function[(ftype)].flags & IF_ATYPE))
 118 #define IS_VSITE(ftype) (interaction_function[(ftype)].flags & IF_VSITE)
 119
 120 #define IS_TABULATED(ftype) (interaction_function[(ftype)].flags & IF_TABULATED)
 121
 122 /* this MUST correspond to the
 123    t_interaction_function[F_NRE] in gmxlib/ifunc.cpp */
 124 enum
 125 {
 126     F_BONDS,
 127     F_G96BONDS,
 128     F_MORSE,
 129     F_CUBICBONDS,
 130     F_CONNBONDS,
 131     F_HARMONIC,
 132     F_FENEBONDS,
 133     F_TABBONDS,
 134     F_TABBONDSNC,
 135     F_RESTRBONDS,
 136     F_ANGLES,
 137     F_G96ANGLES,
 138     F_RESTRANGLES,
 139     F_LINEAR_ANGLES,
 140     F_CROSS_BOND_BONDS,
 141     F_CROSS_BOND_ANGLES,
 142     F_UREY_BRADLEY,
 143     F_QUARTIC_ANGLES,
 144     F_TABANGLES,
 145     F_PDIHS,
 146     F_RBDIHS,
 147     F_RESTRDIHS,
 148     F_CBTDIHS,
 149     F_FOURDIHS,
 150     F_IDIHS,
 151     F_PIDIHS,
 152     F_TABDIHS,
 153     F_CMAP,
 154     F_GB12_NOLONGERUSED,
 155     F_GB13_NOLONGERUSED,
 156     F_GB14_NOLONGERUSED,
 157     F_GBPOL_NOLONGERUSED,
 158     F_NPSOLVATION_NOLONGERUSED,
 159     F_LJ14,
 160     F_COUL14,
 161     F_LJC14_Q,
 162     F_LJC_PAIRS_NB,
 163     F_LJ,
 164     F_BHAM,
 165     F_LJ_LR_NOLONGERUSED,
 166     F_BHAM_LR_NOLONGERUSED,
 167     F_DISPCORR,
 168     F_COUL_SR,
 169     F_COUL_LR_NOLONGERUSED,
 170     F_RF_EXCL,
 171     F_COUL_RECIP,
 172     F_LJ_RECIP,
 173     F_DPD,
 174     F_POLARIZATION,
 175     F_WATER_POL,
 176     F_THOLE_POL,
 177     F_ANHARM_POL,
 178     F_POSRES,
 179     F_FBPOSRES,
 180     F_DISRES,
 181     F_DISRESVIOL,
 182     F_ORIRES,
 183     F_ORIRESDEV,
 184     F_ANGRES,
 185     F_ANGRESZ,
 186     F_DIHRES,
 187     F_DIHRESVIOL,
 188     F_CONSTR,
 189     F_CONSTRNC,
 190     F_SETTLE,
 191     F_VSITE2,
 192     F_VSITE2FD,
 193     F_VSITE3,
 194     F_VSITE3FD,
 195     F_VSITE3FAD,
 196     F_VSITE3OUT,
 197     F_VSITE4FD,
 198     F_VSITE4FDN,
 199     F_VSITEN,
 200     F_COM_PULL,
 201     F_DENSITYFITTING,
 202     F_EQM,
 203     F_EPOT,
 204     F_EKIN,
 205     F_ETOT,
 206     F_ECONSERVED,
 207     F_TEMP,
 208     F_VTEMP_NOLONGERUSED,
 209     F_PDISPCORR,
 210     F_PRES,
 211     F_DVDL_CONSTR,
 212     F_DVDL,
 213     F_DKDL,
 214     F_DVDL_COUL,
 215     F_DVDL_VDW,
 216     F_DVDL_BONDED,
 217     F_DVDL_RESTRAINT,
 218     F_DVDL_TEMPERATURE, /* not calculated for now, but should just be the energy (NVT) or enthalpy (NPT), or 0 (NVE) */
 219     F_NRE /* This number is for the total number of energies      */
 220 };
 221
 222 static inline bool IS_RESTRAINT_TYPE(int ifunc)
 223 {
 224     return ifunc == F_POSRES || ifunc == F_FBPOSRES || ifunc == F_DISRES || ifunc == F_RESTRBONDS
 225            || ifunc == F_DISRESVIOL || ifunc == F_ORIRES || ifunc == F_ORIRESDEV
 226            || ifunc == F_ANGRES || ifunc == F_ANGRESZ || ifunc == F_DIHRES;
 227 }
 228
 229 /* Maximum allowed number of atoms, parameters and terms in interaction_function.
 230  * Check kernel/toppush.c when you change these numbers.
 231  */
 232 constexpr int MAXATOMLIST   = 6;
 233 constexpr int MAXFORCEPARAM = 12;
 234 constexpr int NR_RBDIHS     = 6;
 235 constexpr int NR_CBTDIHS    = 6;
 236 constexpr int NR_FOURDIHS   = 4;
 237
 238 extern const t_interaction_function interaction_function[F_NRE];
 239 /* initialised interaction functions descriptor                         */
 240
 241 #endif