Implemented changes to preprocessor to work with MiMiC QM/MM

[alexxy/gromacs.git] / src / gromacs / mdtypes / md_enums.cpp

/*
 * This file is part of the GROMACS molecular simulation package.
 *
 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
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 * Copyright (c) 2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by
 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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#include "gmxpre.h"

#include "md_enums.h"

const char *enum_name(int index, int max_index, const char *names[])
{
    if (index < 0 || index >= max_index)
    {
        static const char *undef = "no name defined";
        return undef;
    }
    else
    {
        return names[index];
    }
}

const char *yesno_names[BOOL_NR+1] =
{
    "no", "yes", nullptr
};

const char *ens_names[ensNR+1] =
{
    "Grid", "Simple", nullptr
};

const char *ei_names[eiNR+1] =
{
    "md", "steep", "cg", "bd", "sd2 - removed", "nm", "l-bfgs", "tpi", "tpic", "sd", "md-vv", "md-vv-avek", "mimic", nullptr
};

const char *ecutscheme_names[ecutsNR+1] = {
    "Verlet", "Group", nullptr
};

const char *erefscaling_names[erscNR+1] = {
    "No", "All", "COM", nullptr
};

const char *eel_names[eelNR+1] = {
    "Cut-off", "Reaction-Field", "Generalized-Reaction-Field",
    "PME", "Ewald", "P3M-AD", "Poisson", "Switch", "Shift", "User",
    "Generalized-Born (unused)", "Reaction-Field-nec", "Encad-shift",
    "PME-User", "PME-Switch", "PME-User-Switch",
    "Reaction-Field-zero", nullptr
};

const char *eewg_names[eewgNR+1] = {
    "3d", "3dc", nullptr
};

const char *eljpme_names[eljpmeNR+1] = {
    "Geometric", "Lorentz-Berthelot", nullptr
};

const char *evdw_names[evdwNR+1] = {
    "Cut-off", "Switch", "Shift", "User", "Encad-shift",
    "PME", nullptr
};

const char *econstr_names[econtNR+1] = {
    "Lincs", "Shake", nullptr
};

const char *eintmod_names[eintmodNR+1] = {
    "Potential-shift-Verlet", "Potential-shift", "None", "Potential-switch", "Exact-cutoff", "Force-switch", nullptr
};

const char *etcoupl_names[etcNR+1] = {
    "No", "Berendsen", "Nose-Hoover", "yes", "Andersen", "Andersen-massive", "V-rescale", nullptr
}; /* yes is alias for berendsen */

const char *epcoupl_names[epcNR+1] = {
    "No", "Berendsen", "Parrinello-Rahman", "Isotropic", "MTTK", nullptr
}; /* isotropic is alias for berendsen */

const char *epcoupltype_names[epctNR+1] = {
    "Isotropic", "Semiisotropic", "Anisotropic", "Surface-Tension", nullptr
};

const char *edisre_names[edrNR+1] = {
    "No", "Simple", "Ensemble", nullptr
};

const char *edisreweighting_names[edrwNR+1] = {
    "Conservative", "Equal", nullptr
};

const char *enbf_names[eNBF_NR+1] = {
    "", "LJ", "Buckingham", nullptr
};

const char *ecomb_names[eCOMB_NR+1] = {
    "", "Geometric", "Arithmetic", "GeomSigEps", nullptr
};

const char *esimtemp_names[esimtempNR+1] = {
    "geometric", "exponential", "linear", nullptr
};

const char *efep_names[efepNR+1] = {
    "no", "yes", "static", "slow-growth", "expanded", nullptr
};

const char *efpt_names[efptNR+1] = {
    "fep-lambdas", "mass-lambdas", "coul-lambdas", "vdw-lambdas", "bonded-lambdas", "restraint-lambdas", "temperature-lambdas", nullptr
};

const char *efpt_singular_names[efptNR+1] = {
    "fep-lambda", "mass-lambda", "coul-lambda", "vdw-lambda", "bonded-lambda", "restraint-lambda", "temperature-lambda", nullptr
};

const char *edHdLPrintEnergy_names[edHdLPrintEnergyNR+1] = {
    "no", "total", "potential", "yes", nullptr
};

const char *elamstats_names[elamstatsNR+1] = {
    "no", "metropolis-transition", "barker-transition", "minvar", "wang-landau", "weighted-wang-landau", nullptr
};

const char *elmcmove_names[elmcmoveNR+1] = {
    "no", "metropolis", "barker", "gibbs", "metropolized-gibbs", nullptr
};

const char *elmceq_names[elmceqNR+1] = {
    "no", "yes", "wl-delta", "number-all-lambda", "number-steps", "number-samples", "count-ratio", nullptr
};

const char *separate_dhdl_file_names[esepdhdlfileNR+1] = {
    "yes", "no", nullptr
};

const char *dhdl_derivatives_names[edhdlderivativesNR+1] = {
    "yes", "no", nullptr
};

const char *esol_names[esolNR+1] = {
    "No", "SPC", "TIP4p", nullptr
};

const char *edispc_names[edispcNR+1] = {
    "No", "EnerPres", "Ener", "AllEnerPres", "AllEner", nullptr
};

const char *ecm_names[ecmNR+1] = {
    "Linear", "Angular", "None", "Linear-acceleration-correction", nullptr
};

const char *eann_names[eannNR+1] = {
    "No", "Single", "Periodic", nullptr
};

const char *ewt_names[ewtNR+1] = {
    "9-3", "10-4", "table", "12-6", nullptr
};

const char *epull_names[epullNR+1] = {
    "umbrella", "constraint", "constant-force", "flat-bottom", "flat-bottom-high", "external-potential", nullptr
};

const char *epullg_names[epullgNR+1] = {
    "distance", "direction", "cylinder", "direction-periodic", "direction-relative", "angle", "dihedral", "angle-axis", nullptr
};

const char *erotg_names[erotgNR+1] = {
    "iso", "iso-pf", "pm", "pm-pf", "rm", "rm-pf", "rm2", "rm2-pf", "flex", "flex-t", "flex2", "flex2-t", nullptr
};

const char *erotg_fitnames[erotgFitNR+1] = {
    "rmsd", "norm", "potential", nullptr
};

const char *eSwapTypes_names[eSwapTypesNR+1] = {
    "no", "X", "Y", "Z", nullptr
};

const char *eSwapFixedGrp_names[eSwapFixedGrpNR+1] = {
    "Split0", "Split1", "Solvent", nullptr
};


const char *eQMmethod_names[eQMmethodNR+1] = {
    "AM1", "PM3", "RHF",
    "UHF", "DFT", "B3LYP", "MP2", "CASSCF", "B3LYPLAN",
    "DIRECT", nullptr
};

const char *eQMbasis_names[eQMbasisNR+1] = {
    "STO3G", "STO-3G", "3-21G",
    "3-21G*", "3-21+G*", "6-21G",
    "6-31G", "6-31G*", "6-31+G*",
    "6-311G", nullptr
};

const char *eQMMMscheme_names[eQMMMschemeNR+1] = {
    "normal", "ONIOM", nullptr
};

const char *gmx_nblist_geometry_names[GMX_NBLIST_GEOMETRY_NR+1] = {
    "Particle-Particle", "Water3-Particle", "Water3-Water3", "Water4-Particle", "Water4-Water4", "CG-CG", nullptr
};

const char *gmx_nblist_interaction_names[GMX_NBLIST_INTERACTION_NR+1] = {
    "Standard", "Free_Energy", nullptr
};

const char *gmx_nbkernel_elec_names[GMX_NBKERNEL_ELEC_NR+1] =
{
    "None", "Coulomb", "Reaction-Field", "Cubic-Spline-Table", "Ewald", nullptr
};

const char *gmx_nbkernel_vdw_names[GMX_NBKERNEL_VDW_NR+1] =
{
    "None", "Lennard-Jones", "Buckingham", "Cubic-Spline-Table", "LJEwald", nullptr
};