src/gromacs/topology/ifunc.cpp

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  38 /* This file is completely threadsafe - keep it that way! */
  39 #include "gmxpre.h"
  40
  41 #include "ifunc.h"
  42
  43 #define def_bonded(str, lstr, nra, nrpa, nrpb)    \
  44     {                                             \
  45         str, lstr, (nra), (nrpa), (nrpb), IF_BOND \
  46     }
  47
  48 #define def_bondedz(str, lstr, nra, nrpa, nrpb)                \
  49     {                                                          \
  50         str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_LIMZERO \
  51     }
  52
  53 #define def_bondedt(str, lstr, nra, nrpa, nrpb)                  \
  54     {                                                            \
  55         str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_TABULATED \
  56     }
  57
  58 #define def_bondedtz(str, lstr, nra, nrpa, nrpb)                              \
  59     {                                                                         \
  60         str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_TABULATED | IF_LIMZERO \
  61     }
  62
  63 #define def_angle(str, lstr, nra, nrpa, nrpb)                \
  64     {                                                        \
  65         str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_ATYPE \
  66     }
  67
  68 #define def_bond(str, lstr, nra, nrpa, nrpb)                               \
  69     {                                                                      \
  70         str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_CHEMBOND | IF_BTYPE \
  71     }
  72
  73 #define def_bondt(str, lstr, nra, nrpa, nrpb)                                  \
  74     {                                                                          \
  75         str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_CHEMBOND | IF_TABULATED \
  76     }
  77
  78 #define def_bondnb(str, lstr, nra, nrpa, nrpb)                  \
  79     {                                                           \
  80         str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_CHEMBOND \
  81     }
  82
  83 #define def_vsite(str, lstr, nra, nrpa)       \
  84     {                                         \
  85         str, lstr, (nra), (nrpa), 0, IF_VSITE \
  86     }
  87
  88 #define def_shk(str, lstr, nra, nrpa, nrpb)             \
  89     {                                                   \
  90         str, lstr, (nra), (nrpa), (nrpb), IF_CONSTRAINT \
  91     }
  92
  93 #define def_shkcb(str, lstr, nra, nrpa, nrpb)                         \
  94     {                                                                 \
  95         str, lstr, (nra), (nrpa), (nrpb), IF_CONSTRAINT | IF_CHEMBOND \
  96     }
  97
  98 #define def_nb(str, lstr, nra, nrp)         \
  99     {                                       \
 100         str, lstr, (nra), (nrp), 0, IF_NULL \
 101     }
 102
 103 #define def_nofc(str, lstr)         \
 104     {                               \
 105         str, lstr, 0, 0, 0, IF_NULL \
 106     }
 107
 108 /* this MUST correspond to the enum in src/gromacs/topology/ifunc.h */
 109 const t_interaction_function interaction_function[F_NRE] = {
 110     def_bond("BONDS", "Bond", 2, 2, 2), def_bond("G96BONDS", "G96Bond", 2, 2, 2),
 111     def_bond("MORSE", "Morse", 2, 3, 3), def_bond("CUBICBONDS", "Cubic Bonds", 2, 3, 0),
 112     def_bondnb("CONNBONDS", "Connect Bonds", 2, 0, 0),
 113     def_bonded("HARMONIC", "Harmonic Pot.", 2, 2, 2), def_bondnb("FENEBONDS", "FENE Bonds", 2, 2, 0),
 114     def_bondt("TABBONDS", "Tab. Bonds", 2, 2, 2), def_bondedtz("TABBONDSNC", "Tab. Bonds NC", 2, 2, 2),
 115     def_bonded("RESTRAINTPOT", "Restraint Pot.", 2, 4, 4), def_angle("ANGLES", "Angle", 3, 2, 2),
 116     def_angle("G96ANGLES", "G96Angle", 3, 2, 2), def_angle("RESTRANGLES", "Restricted Angles", 3, 2, 2),
 117     def_angle("LINEAR_ANGLES", "Lin. Angle", 3, 2, 2),
 118     def_bonded("CROSS_BOND_BOND", "Bond-Cross", 3, 3, 0),
 119     def_bonded("CROSS_BOND_ANGLE", "BA-Cross", 3, 4, 0), def_angle("UREY_BRADLEY", "U-B", 3, 4, 4),
 120     def_angle("QANGLES", "Quartic Angles", 3, 6, 0), def_bondedt("TABANGLES", "Tab. Angles", 3, 2, 2),
 121     def_bonded("PDIHS", "Proper Dih.", 4, 3, 3), def_bonded("RBDIHS", "Ryckaert-Bell.", 4, 6, 6),
 122     def_bonded("RESTRDIHS", "Restricted Dih.", 4, 2, 2), def_bonded("CBTDIHS", "CBT Dih.", 4, 6, 6),
 123     def_bonded("FOURDIHS", "Fourier Dih.", 4, 4, 4), def_bonded("IDIHS", "Improper Dih.", 4, 2, 2),
 124     def_bonded("PIDIHS", "Improper Dih.", 4, 3, 3), def_bondedt("TABDIHS", "Tab. Dih.", 4, 2, 2),
 125     def_bonded("CMAP", "CMAP Dih.", 5, -1, -1), def_nofc("GB12", "GB 1-2 Pol. (unused)"),
 126     def_nofc("GB13", "GB 1-3 Pol. (unused)"), def_nofc("GB14", "GB 1-4 Pol. (unused)"),
 127     def_nofc("GBPOL", "GB Polarization (unused)"), def_nofc("NPSOLVATION", "Nonpolar Sol. (unused)"),
 128     def_bondedz("LJ14", "LJ-14", 2, 2, 2), def_nofc("COUL14", "Coulomb-14"),
 129     def_bondedz("LJC14_Q", "LJC-14 q", 2, 5, 0), def_bondedz("LJC_NB", "LJC Pairs NB", 2, 4, 0),
 130     def_nb("LJ_SR", "LJ (SR)", 2, 2), def_nb("BHAM", "Buck.ham (SR)", 2, 3),
 131     def_nofc("LJ_LR", "LJ (unused)"), def_nofc("BHAM_LR", "B.ham (unused)"),
 132     def_nofc("DISPCORR", "Disper. corr."), def_nofc("COUL_SR", "Coulomb (SR)"),
 133     def_nofc("COUL_LR", "Coul (unused)"), def_nofc("RF_EXCL", "RF excl."),
 134     def_nofc("COUL_RECIP", "Coul. recip."), def_nofc("LJ_RECIP", "LJ recip."),
 135     def_nofc("DPD", "DPD"), def_bondnb("POLARIZATION", "Polarization", 2, 1, 0),
 136     def_bonded("WATERPOL", "Water Pol.", 5, 6, 0), def_bonded("THOLE", "Thole Pol.", 4, 3, 0),
 137     def_bondnb("ANHARM_POL", "Anharm. Pol.", 2, 3, 0), def_bonded("POSRES", "Position Rest.", 1, 3, 3),
 138     def_bonded("FBPOSRES", "Flat-bottom posres", 1, 3, 0), def_bonded("DISRES", "Dis. Rest.", 2, 6, 0),
 139     def_nofc("DISRESVIOL", "D.R.Viol. (nm)"), def_bonded("ORIRES", "Orient. Rest.", 2, 6, 0),
 140     def_nofc("ORDEV", "Ori. R. RMSD"), def_bonded("ANGRES", "Angle Rest.", 4, 3, 3),
 141     def_bonded("ANGRESZ", "Angle Rest. Z", 2, 3, 3), def_bonded("DIHRES", "Dih. Rest.", 4, 3, 3),
 142     def_nofc("DIHRESVIOL", "Dih. Rest. Viol."), /* obsolete */
 143     def_shkcb("CONSTR", "Constraint", 2, 1, 1), def_shk("CONSTRNC", "Constr. No Conn.", 2, 1, 1),
 144     def_shkcb("SETTLE", "Settle", 3, 2, 0), def_vsite("VSITE2", "Virtual site 2", 3, 1),
 145     def_vsite("VSITE2FD", "Virtual site 2fd", 3, 1), def_vsite("VSITE3", "Virtual site 3", 4, 2),
 146     def_vsite("VSITE3FD", "Virtual site 3fd", 4, 2), def_vsite("VSITE3FAD", "Virtual site 3fad", 4, 2),
 147     def_vsite("VSITE3OUT", "Virtual site 3out", 4, 3), def_vsite("VSITE4FD", "Virtual site 4fd", 5, 3),
 148     def_vsite("VSITE4FDN", "Virtual site 4fdn", 5, 3), def_vsite("VSITEN", "Virtual site N", 2, 2),
 149     def_nofc("COM_PULL", "COM Pull En."), def_nofc("DENSITYFIT", "Density fitting"),
 150     def_nofc("EQM", "Quantum En."), def_nofc("EPOT", "Potential"), def_nofc("EKIN", "Kinetic En."),
 151     def_nofc("ETOT", "Total Energy"), def_nofc("ECONS", "Conserved En."),
 152     def_nofc("TEMP", "Temperature"), def_nofc("VTEMP", "Vir. Temp. (not used)"),
 153     /* Note that pressure names can not be more than 8 char's,
 154      * because " (bar)" is appended to them.
 155      */
 156     def_nofc("PDISPCORR", "Pres. DC"), def_nofc("PRES", "Pressure"),
 157     def_nofc("DH/DL_CON", "dH/dl constr."), /* obsolete */
 158     def_nofc("DV/DL", "dVremain/dl"), def_nofc("DK/DL", "dEkin/dl"), def_nofc("DVC/DL", "dVcoul/dl"),
 159     def_nofc("DVV/DL", "dVvdw/dl"), def_nofc("DVB/DL", "dVbonded/dl"),
 160     def_nofc("DVR/DL", "dVrestraint/dl"), def_nofc("DVT/DL", "dVtemperature/dl")
 161 };