src/gromacs/mdtypes/md_enums.cpp

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