src/gromacs/mdtypes/md_enums.cpp

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  37 #include "gmxpre.h"
  38
  39 #include "md_enums.h"
  40
  41 const char* enum_name(int index, int max_index, const char* names[])
  42 {
  43     if (index < 0 || index >= max_index)
  44     {
  45         static const char* undef = "no name defined";
  46         return undef;
  47     }
  48     else
  49     {
  50         return names[index];
  51     }
  52 }
  53
  54 const char* yesno_names[BOOL_NR + 1] = { "no", "yes", nullptr };
  55
  56 const char* ei_names[eiNR + 1] = { "md",    "steep",      "cg",    "bd",   "sd2 - removed",
  57                                    "nm",    "l-bfgs",     "tpi",   "tpic", "sd",
  58                                    "md-vv", "md-vv-avek", "mimic", nullptr };
  59
  60 const char* ecutscheme_names[ecutsNR + 1] = { "Verlet", "Group", nullptr };
  61
  62 const char* erefscaling_names[erscNR + 1] = { "No", "All", "COM", nullptr };
  63
  64 const char* eel_names[eelNR + 1] = { "Cut-off",
  65                                      "Reaction-Field",
  66                                      "Generalized-Reaction-Field (unused)",
  67                                      "PME",
  68                                      "Ewald",
  69                                      "P3M-AD",
  70                                      "Poisson",
  71                                      "Switch",
  72                                      "Shift",
  73                                      "User",
  74                                      "Generalized-Born (unused)",
  75                                      "Reaction-Field-nec",
  76                                      "Encad-shift",
  77                                      "PME-User",
  78                                      "PME-Switch",
  79                                      "PME-User-Switch",
  80                                      "Reaction-Field-zero",
  81                                      nullptr };
  82
  83 const char* eewg_names[eewgNR + 1] = { "3d", "3dc", nullptr };
  84
  85 const char* eljpme_names[eljpmeNR + 1] = { "Geometric", "Lorentz-Berthelot", nullptr };
  86
  87 const char* evdw_names[evdwNR + 1] = { "Cut-off",     "Switch", "Shift", "User",
  88                                        "Encad-shift", "PME",    nullptr };
  89
  90 const char* econstr_names[econtNR + 1] = { "Lincs", "Shake", nullptr };
  91
  92 const char* eintmod_names[eintmodNR + 1] = {
  93     "Potential-shift-Verlet", "Potential-shift", "None", "Potential-switch",
  94     "Exact-cutoff",           "Force-switch",    nullptr
  95 };
  96
  97 const char* etcoupl_names[etcNR + 1] = {
  98     "No", "Berendsen", "Nose-Hoover", "yes", "Andersen", "Andersen-massive", "V-rescale", nullptr
  99 }; /* yes is alias for berendsen */
 100
 101 const char* epcoupl_names[epcNR + 1] = {
 102     "No", "Berendsen", "Parrinello-Rahman", "Isotropic", "MTTK", nullptr
 103 }; /* isotropic is alias for berendsen */
 104
 105 const char* epcoupltype_names[epctNR + 1] = { "Isotropic", "Semiisotropic", "Anisotropic",
 106                                               "Surface-Tension", nullptr };
 107
 108 const char* edisre_names[edrNR + 1] = { "No", "Simple", "Ensemble", nullptr };
 109
 110 const char* edisreweighting_names[edrwNR + 1] = { "Conservative", "Equal", nullptr };
 111
 112 const char* enbf_names[eNBF_NR + 1] = { "", "LJ", "Buckingham", nullptr };
 113
 114 const char* ecomb_names[eCOMB_NR + 1] = { "", "Geometric", "Arithmetic", "GeomSigEps", nullptr };
 115
 116 const char* esimtemp_names[esimtempNR + 1] = { "geometric", "exponential", "linear", nullptr };
 117
 118 const char* efep_names[efepNR + 1] = { "no", "yes", "static", "slow-growth", "expanded", nullptr };
 119
 120 const char* efpt_names[efptNR + 1] = { "fep-lambdas",         "mass-lambdas",   "coul-lambdas",
 121                                        "vdw-lambdas",         "bonded-lambdas", "restraint-lambdas",
 122                                        "temperature-lambdas", nullptr };
 123
 124 const char* efpt_singular_names[efptNR + 1] = { "fep-lambda",         "mass-lambda",
 125                                                 "coul-lambda",        "vdw-lambda",
 126                                                 "bonded-lambda",      "restraint-lambda",
 127                                                 "temperature-lambda", nullptr };
 128
 129 const char* edHdLPrintEnergy_names[edHdLPrintEnergyNR + 1] = { "no", "total", "potential", "yes", nullptr };
 130
 131 const char* elamstats_names[elamstatsNR + 1] = {
 132     "no",     "metropolis-transition", "barker-transition",
 133     "minvar", "wang-landau",           "weighted-wang-landau",
 134     nullptr
 135 };
 136
 137 const char* elmcmove_names[elmcmoveNR + 1] = { "no",    "metropolis",         "barker",
 138                                                "gibbs", "metropolized-gibbs", nullptr };
 139
 140 const char* elmceq_names[elmceqNR + 1] = { "no",           "yes",
 141                                            "wl-delta",     "number-all-lambda",
 142                                            "number-steps", "number-samples",
 143                                            "count-ratio",  nullptr };
 144
 145 const char* separate_dhdl_file_names[esepdhdlfileNR + 1] = { "yes", "no", nullptr };
 146
 147 const char* dhdl_derivatives_names[edhdlderivativesNR + 1] = { "yes", "no", nullptr };
 148
 149 const char* esol_names[esolNR + 1] = { "No", "SPC", "TIP4p", nullptr };
 150
 151 const char* edispc_names[edispcNR + 1] = { "No",          "EnerPres", "Ener",
 152                                            "AllEnerPres", "AllEner",  nullptr };
 153
 154 const char* ecm_names[ecmNR + 1] = { "Linear", "Angular", "None", "Linear-acceleration-correction", nullptr };
 155
 156 const char* eann_names[eannNR + 1] = { "No", "Single", "Periodic", nullptr };
 157
 158 const char* ewt_names[ewtNR + 1] = { "9-3", "10-4", "table", "12-6", nullptr };
 159
 160 const char* epull_names[epullNR + 1] = { "umbrella",    "constraint",       "constant-force",
 161                                          "flat-bottom", "flat-bottom-high", "external-potential",
 162                                          nullptr };
 163
 164 const char* epullg_names[epullgNR + 1] = { "distance",           "direction",          "cylinder",
 165                                            "direction-periodic", "direction-relative", "angle",
 166                                            "dihedral",           "angle-axis",         nullptr };
 167
 168 const char* erotg_names[erotgNR + 1] = { "iso",   "iso-pf",  "pm",     "pm-pf", "rm",
 169                                          "rm-pf", "rm2",     "rm2-pf", "flex",  "flex-t",
 170                                          "flex2", "flex2-t", nullptr };
 171
 172 const char* erotg_fitnames[erotgFitNR + 1] = { "rmsd", "norm", "potential", nullptr };
 173
 174 const char* eSwapTypes_names[eSwapTypesNR + 1] = { "no", "X", "Y", "Z", nullptr };
 175
 176 const char* eSwapFixedGrp_names[eSwapFixedGrpNR + 1] = { "Split0", "Split1", "Solvent", nullptr };
 177
 178
 179 const char* eQMmethod_names[eQMmethodNR + 1] = { "AM1",      "PM3",    "RHF",  "UHF",
 180                                                  "DFT",      "B3LYP",  "MP2",  "CASSCF",
 181                                                  "B3LYPLAN", "DIRECT", nullptr };
 182
 183 const char* eQMbasis_names[eQMbasisNR + 1] = { "STO3G",   "STO-3G", "3-21G", "3-21G*",
 184                                                "3-21+G*", "6-21G",  "6-31G", "6-31G*",
 185                                                "6-31+G*", "6-311G", nullptr };
 186
 187 const char* eQMMMscheme_names[eQMMMschemeNR + 1] = { "normal", "ONIOM", nullptr };
 188
 189 const char* gmx_nblist_geometry_names[GMX_NBLIST_GEOMETRY_NR + 1] = {
 190     "Particle-Particle", "Water3-Particle", "Water3-Water3", "Water4-Particle",
 191     "Water4-Water4",     "CG-CG",           nullptr
 192 };
 193
 194 const char* gmx_nblist_interaction_names[GMX_NBLIST_INTERACTION_NR + 1] = { "Standard",
 195                                                                             "Free_Energy", nullptr };
 196
 197 const char* gmx_nbkernel_elec_names[GMX_NBKERNEL_ELEC_NR + 1] = {
 198     "None", "Coulomb", "Reaction-Field", "Cubic-Spline-Table", "Ewald", nullptr
 199 };
 200
 201 const char* gmx_nbkernel_vdw_names[GMX_NBKERNEL_VDW_NR + 1] = { "None",       "Lennard-Jones",
 202                                                                 "Buckingham", "Cubic-Spline-Table",
 203                                                                 "LJEwald",    nullptr };