src/gromacs/topology/ifunc.cpp

   1 /*
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  37 /* This file is completely threadsafe - keep it that way! */
  38 #include "gmxpre.h"
  39
  40 #include "ifunc.h"
  41
  42 #include "gromacs/listed-forces/bonded.h"
  43 #include "gromacs/listed-forces/disre.h"
  44 #include "gromacs/listed-forces/orires.h"
  45
  46 #define  def_bonded(str, lstr, nra, nrpa, nrpb, ind, func) \
  47     {str, lstr, (nra), (nrpa), (nrpb), IF_BOND,                        (ind), (func)}
  48
  49 #define  def_bondedz(str, lstr, nra, nrpa, nrpb, ind, func) \
  50     {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_LIMZERO,           (ind), (func)}
  51
  52 #define  def_bondedt(str, lstr, nra, nrpa, nrpb, ind, func) \
  53     {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_TABULATED,         (ind), (func)}
  54
  55 #define  def_bondedtz(str, lstr, nra, nrpa, nrpb, ind, func) \
  56     {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_TABULATED | IF_LIMZERO, (ind), (func)}
  57
  58 #define   def_angle(str, lstr, nra, nrpa, nrpb, ind, func) \
  59     {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_ATYPE, (ind), (func)}
  60
  61 #define    def_bond(str, lstr, nra, nrpa, nrpb, ind, func) \
  62     {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_CHEMBOND | IF_BTYPE, (ind), (func)}
  63
  64 #define    def_bondt(str, lstr, nra, nrpa, nrpb, ind, func) \
  65     {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_CHEMBOND | IF_TABULATED, (ind), (func)}
  66
  67 #define  def_bondnb(str, lstr, nra, nrpa, nrpb, ind, func) \
  68     {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_CHEMBOND, (ind), (func)}
  69
  70 #define   def_vsite(str, lstr, nra, nrpa) \
  71     {str, lstr, (nra), (nrpa),     0, IF_VSITE,                  -1, unimplemented}
  72
  73 #define     def_shk(str, lstr, nra, nrpa, nrpb) \
  74     {str, lstr, (nra), (nrpa), (nrpb), IF_CONSTRAINT,             -1, unimplemented}
  75
  76 #define   def_shkcb(str, lstr, nra, nrpa, nrpb) \
  77     {str, lstr, (nra), (nrpa), (nrpb), IF_CONSTRAINT | IF_CHEMBOND, -1, unimplemented}
  78
  79 #define      def_nb(str, lstr, nra, nrp) \
  80     {str, lstr, (nra), (nrp),     0, IF_NULL,                    -1, unimplemented}
  81
  82 #define    def_nofc(str, lstr) \
  83     {str, lstr,    0,     0,     0, IF_NULL,                    -1, unimplemented}
  84
  85 /* this MUST correspond to the enum in src/gromacs/topology/idef.h */
  86 const t_interaction_function interaction_function[F_NRE] =
  87 {
  88     def_bond    ("BONDS",    "Bond",            2, 2, 2,  eNR_BONDS,  bonds         ),
  89     def_bond    ("G96BONDS", "G96Bond",         2, 2, 2,  eNR_BONDS,  g96bonds      ),
  90     def_bond    ("MORSE",    "Morse",           2, 3, 3,  eNR_MORSE,  morse_bonds   ),
  91     def_bond    ("CUBICBONDS", "Cubic Bonds",    2, 3, 0,  eNR_CUBICBONDS, cubic_bonds),
  92     def_bondnb  ("CONNBONDS", "Connect Bonds",   2, 0, 0,  0,      unimplemented     ),
  93     def_bonded  ("HARMONIC", "Harmonic Pot.",   2, 2, 2,  eNR_BONDS,  bonds         ),
  94     def_bondnb  ("FENEBONDS", "FENE Bonds",     2, 2, 0,  eNR_FENEBONDS, FENE_bonds ),
  95     def_bondt   ("TABBONDS", "Tab. Bonds",      2, 2, 2,  eNR_TABBONDS, tab_bonds   ),
  96     def_bondedtz("TABBONDSNC", "Tab. Bonds NC", 2, 2, 2,  eNR_TABBONDS, tab_bonds   ),
  97     def_bonded  ("RESTRAINTPOT", "Restraint Pot.", 2, 4, 4,  eNR_RESTRBONDS,  restraint_bonds ),
  98     def_angle   ("ANGLES",   "Angle",           3, 2, 2,  eNR_ANGLES, angles        ),
  99     def_angle   ("G96ANGLES", "G96Angle",        3, 2, 2,  eNR_ANGLES, g96angles     ),
 100     def_angle   ("RESTRANGLES", "Restricted Angles", 3, 2, 2,  eNR_ANGLES, restrangles),
 101     def_angle   ("LINEAR_ANGLES", "Lin. Angle", 3, 2, 2,  eNR_LINEAR_ANGLES, linear_angles ),
 102     def_bonded  ("CROSS_BOND_BOND", "Bond-Cross", 3, 3, 0, eNR_CROSS_BOND_BOND, cross_bond_bond ),
 103     def_bonded  ("CROSS_BOND_ANGLE", "BA-Cross",   3, 4, 0, eNR_CROSS_BOND_ANGLE, cross_bond_angle ),
 104     def_angle   ("UREY_BRADLEY", "U-B",          3, 4, 4,  eNR_UREY_BRADLEY, urey_bradley ),
 105     def_angle   ("QANGLES", "Quartic Angles",    3, 6, 0,  eNR_QANGLES, quartic_angles ),
 106     def_bondedt ("TABANGLES", "Tab. Angles",    3, 2, 2,  eNR_TABANGLES, tab_angles ),
 107     def_bonded  ("PDIHS",    "Proper Dih.",     4, 3, 3,  eNR_PROPER, pdihs         ),
 108     def_bonded  ("RBDIHS",   "Ryckaert-Bell.",  4, 6, 6,  eNR_RB, rbdihs            ),
 109     def_bonded  ("RESTRDIHS",  "Restricted Dih.",     4, 2, 2,  eNR_PROPER,  restrdihs),
 110     def_bonded  ("CBTDIHS",   "CBT Dih.",  4, 6, 6,  eNR_RB, cbtdihs            ),
 111     def_bonded  ("FOURDIHS", "Fourier Dih.",    4, 4, 4,  eNR_FOURDIH, rbdihs       ),
 112     def_bonded  ("IDIHS",    "Improper Dih.",   4, 2, 2,  eNR_IMPROPER, idihs        ),
 113     def_bonded  ("PIDIHS",   "Improper Dih.",   4, 3, 3,  eNR_IMPROPER, pdihs       ),
 114     def_bondedt ("TABDIHS", "Tab. Dih.",        4, 2, 2,  eNR_TABDIHS, tab_dihs     ),
 115     def_bonded  ("CMAP",  "CMAP Dih.",          5, -1, -1,  eNR_CMAP,   unimplemented ),
 116     def_nofc    ("GB12",     "GB 1-2 Pol. (unused)" ),
 117     def_nofc    ("GB13",     "GB 1-3 Pol. (unused)" ),
 118     def_nofc    ("GB14",     "GB 1-4 Pol. (unused)" ),
 119     def_nofc    ("GBPOL",    "GB Polarization (unused)" ),
 120     def_nofc    ("NPSOLVATION", "Nonpolar Sol. (unused)" ),
 121     def_bondedz ("LJ14",     "LJ-14",           2, 2, 2,  eNR_NB14,   unimplemented ),
 122     def_nofc    ("COUL14",   "Coulomb-14"                                           ),
 123     def_bondedz ("LJC14_Q",  "LJC-14 q",        2, 5, 0,  eNR_NB14,   unimplemented ),
 124     def_bondedz ("LJC_NB",   "LJC Pairs NB",    2, 4, 0,  eNR_NB14,   unimplemented ),
 125     def_nb      ("LJ_SR",    "LJ (SR)",         2, 2                                ),
 126     def_nb      ("BHAM",     "Buck.ham (SR)",   2, 3                                ),
 127     def_nofc    ("LJ_LR",    "LJ (unused)"                                          ),
 128     def_nofc    ("BHAM_LR",  "B.ham (unused)"                                       ),
 129     def_nofc    ("DISPCORR", "Disper. corr."                                        ),
 130     def_nofc    ("COUL_SR",  "Coulomb (SR)"                                         ),
 131     def_nofc    ("COUL_LR",  "Coul (unused)"                                        ),
 132     def_nofc    ("RF_EXCL",  "RF excl."                                             ),
 133     def_nofc    ("COUL_RECIP", "Coul. recip."                                       ),
 134     def_nofc    ("LJ_RECIP", "LJ recip."                                            ),
 135     def_nofc    ("DPD",      "DPD"                                                  ),
 136     def_bondnb  ("POLARIZATION", "Polarization", 2, 1, 0,  eNR_POLARIZE, polarize      ),
 137     def_bonded  ("WATERPOL", "Water Pol.",      5, 6, 0,  eNR_WPOL,   water_pol     ),
 138     def_bonded  ("THOLE",    "Thole Pol.",      4, 3, 0,  eNR_THOLE,  thole_pol     ),
 139     def_bondnb  ("ANHARM_POL", "Anharm. Pol.", 2, 3, 0, eNR_ANHARM_POL, anharm_polarize      ),
 140     def_bonded  ("POSRES",   "Position Rest.",  1, 3, 3,  eNR_POSRES, unimplemented ),
 141     def_bonded  ("FBPOSRES", "Flat-bottom posres", 1, 3, 0, eNR_FBPOSRES, unimplemented ),
 142     def_bonded  ("DISRES",   "Dis. Rest.",      2, 6, 0,  eNR_DISRES, ta_disres     ),
 143     def_nofc    ("DISRESVIOL",   "D.R.Viol. (nm)"                                       ),
 144     def_bonded  ("ORIRES",   "Orient. Rest.",   2, 6, 0,  eNR_ORIRES, orires        ),
 145     def_nofc    ("ORDEV",    "Ori. R. RMSD"                                         ),
 146     def_bonded  ("ANGRES",   "Angle Rest.",     4, 3, 3,  eNR_ANGRES, angres        ),
 147     def_bonded  ("ANGRESZ",  "Angle Rest. Z",   2, 3, 3,  eNR_ANGRESZ, angresz       ),
 148     def_bonded  ("DIHRES",   "Dih. Rest.",      4, 3, 3,  eNR_DIHRES, dihres        ),
 149     def_nofc    ("DIHRESVIOL",  "Dih. Rest. Viol."                                     ), /* obsolete */
 150     def_shkcb   ("CONSTR",   "Constraint",      2, 1, 1                             ),
 151     def_shk     ("CONSTRNC", "Constr. No Conn.", 2, 1, 1                             ),
 152     def_shkcb   ("SETTLE",   "Settle",          3, 2, 0                             ),
 153     def_vsite   ("VSITE2",   "Virtual site 2",  3, 1                                ),
 154     def_vsite   ("VSITE3",   "Virtual site 3",  4, 2                                ),
 155     def_vsite   ("VSITE3FD", "Virtual site 3fd", 4, 2                                ),
 156     def_vsite   ("VSITE3FAD", "Virtual site 3fad", 4, 2                               ),
 157     def_vsite   ("VSITE3OUT", "Virtual site 3out", 4, 3                               ),
 158     def_vsite   ("VSITE4FD", "Virtual site 4fd", 5, 3                               ),
 159     def_vsite   ("VSITE4FDN", "Virtual site 4fdn", 5, 3                               ),
 160     def_vsite   ("VSITEN",   "Virtual site N",   2, 2                               ),
 161     def_nofc    ("COM_PULL", "COM Pull En."     ),
 162     def_nofc    ("EQM",      "Quantum En."      ),
 163     def_nofc    ("EPOT",     "Potential"        ),
 164     def_nofc    ("EKIN",     "Kinetic En."      ),
 165     def_nofc    ("ETOT",     "Total Energy"     ),
 166     def_nofc    ("ECONS",    "Conserved En."    ),
 167     def_nofc    ("TEMP",     "Temperature"      ),
 168     def_nofc    ("VTEMP",    "Vir. Temp. (not used)"      ),
 169     /* Note that pressure names can not be more than 8 char's,
 170      * because " (bar)" is appended to them.
 171      */
 172     def_nofc    ("PDISPCORR", "Pres. DC"         ),
 173     def_nofc    ("PRES",     "Pressure"         ),
 174     def_nofc    ("DH/DL_CON", "dH/dl constr."    ), /* obsolete */
 175     def_nofc    ("DV/DL",    "dVremain/dl"      ),
 176     def_nofc    ("DK/DL",    "dEkin/dl"         ),
 177     def_nofc    ("DVC/DL",   "dVcoul/dl"        ),
 178     def_nofc    ("DVV/DL",   "dVvdw/dl"         ),
 179     def_nofc    ("DVB/DL",   "dVbonded/dl"      ),
 180     def_nofc    ("DVR/DL",   "dVrestraint/dl"   ),
 181     def_nofc    ("DVT/DL",   "dVtemperature/dl" )
 182 };