src/gromacs/mdtypes/md_enums.cpp

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