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 * This file is part of the GROMACS molecular simulation package.
 *
 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
 * Copyright (c) 2001-2004, The GROMACS development team.
 * Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
 * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
 * and including many others, as listed in the AUTHORS file in the
 * top-level source directory and at http://www.gromacs.org.
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/*! \file
 * \brief
 * Declares enumerated types used throughout the code.
 *
 * \author David van der Spoel <david.vanderspoel@icm.uu.se>
 * \inpublicapi
 * \ingroup module_mdtypes
 */
#ifndef GMX_MDTYPES_MD_ENUMS_H
#define GMX_MDTYPES_MD_ENUMS_H

#include "gromacs/utility/basedefinitions.h"

/*! \brief Return a string from a list of strings
 *
 * If index if within 0 .. max_index-1 returns the corresponding string
 * or "no name defined" otherwise, in other words this is a range-check that does
 * not crash.
 * \param[in] index     The index in the array
 * \param[in] max_index The length of the array
 * \param[in] names     The array
 * \return the correct string or "no name defined"
 */
const char* enum_name(int index, int max_index, const char* names[]);

//! Boolean strings no or yes
extern const char* yesno_names[BOOL_NR + 1];

//! \brief The two compartments for CompEL setups.
enum eCompartment
{
    eCompA,
    eCompB,
    eCompNR
};

/*! \brief The channels that define with their COM the compartment boundaries in CompEL setups.
 *
 * In principle one could also use modified setups with more than two channels.
 */
enum eChannel
{
    eChan0,
    eChan1,
    eChanNR
};

/*! \brief Temperature coupling type
 *
 * yes is an alias for berendsen
 */
enum
{
    etcNO,
    etcBERENDSEN,
    etcNOSEHOOVER,
    etcYES,
    etcANDERSEN,
    etcANDERSENMASSIVE,
    etcVRESCALE,
    etcNR
};
//! Strings corresponding to temperatyre coupling types
extern const char* etcoupl_names[etcNR + 1];
//! Macro for selecting t coupling string
#define ETCOUPLTYPE(e) enum_name(e, etcNR, etcoupl_names)
//! Return whether this is andersen coupling
#define ETC_ANDERSEN(e) (((e) == etcANDERSENMASSIVE) || ((e) == etcANDERSEN))

/*! \brief Pressure coupling types
 *
 * isotropic is an alias for berendsen
 */
enum
{
    epcNO,
    epcBERENDSEN,
    epcPARRINELLORAHMAN,
    epcISOTROPIC,
    epcMTTK,
    epcCRESCALE,
    epcNR
};
//! String corresponding to pressure coupling algorithm
extern const char* epcoupl_names[epcNR + 1];
//! Macro to return the correct pcoupling string
#define EPCOUPLTYPE(e) enum_name(e, epcNR, epcoupl_names)

//! Flat-bottom posres geometries
enum
{
    efbposresZERO,
    efbposresSPHERE,
    efbposresCYLINDER,
    efbposresX,
    efbposresY,
    efbposresZ,
    efbposresCYLINDERX,
    efbposresCYLINDERY,
    efbposresCYLINDERZ,
    efbposresNR
};

//! Relative coordinate scaling type for position restraints.
enum
{
    erscNO,
    erscALL,
    erscCOM,
    erscNR
};
//! String corresponding to relativ coordinate scaling.
extern const char* erefscaling_names[erscNR + 1];
//! Macro to select correct coordinate scaling string.
#define EREFSCALINGTYPE(e) enum_name(e, erscNR, erefscaling_names)

//! Trotter decomposition extended variable parts.
enum
{
    etrtNONE,
    etrtNHC,
    etrtBAROV,
    etrtBARONHC,
    etrtNHC2,
    etrtBAROV2,
    etrtBARONHC2,
    etrtVELOCITY1,
    etrtVELOCITY2,
    etrtPOSITION,
    etrtSKIPALL,
    etrtNR
};

//! Sequenced parts of the trotter decomposition.
enum
{
    ettTSEQ0,
    ettTSEQ1,
    ettTSEQ2,
    ettTSEQ3,
    ettTSEQ4,
    ettTSEQMAX
};

//! Pressure coupling type
enum
{
    epctISOTROPIC,
    epctSEMIISOTROPIC,
    epctANISOTROPIC,
    epctSURFACETENSION,
    epctNR
};
//! String corresponding to pressure coupling type
extern const char* epcoupltype_names[epctNR + 1];
//! Macro to select the right string for pcoupl type
#define EPCOUPLTYPETYPE(e) enum_name(e, epctNR, epcoupltype_names)

//! \\brief Cutoff scheme
enum
{
    ecutsVERLET,
    ecutsGROUP,
    ecutsNR
};
//! String corresponding to cutoff scheme
extern const char* ecutscheme_names[ecutsNR + 1];
//! Macro to select the right string for cutoff scheme
#define ECUTSCHEME(e) enum_name(e, ecutsNR, ecutscheme_names)

/*! \brief Coulomb / VdW interaction modifiers.
 *
 * grompp replaces eintmodPOTSHIFT_VERLET_UNSUPPORTED by eintmodPOTSHIFT.
 * Exactcutoff is only used by Reaction-field-zero, and is not user-selectable.
 */
enum eintmod
{
    eintmodPOTSHIFT_VERLET_UNSUPPORTED,
    eintmodPOTSHIFT,
    eintmodNONE,
    eintmodPOTSWITCH,
    eintmodEXACTCUTOFF,
    eintmodFORCESWITCH,
    eintmodNR
};
//! String corresponding to interaction modifiers
extern const char* eintmod_names[eintmodNR + 1];
//! Macro to select the correct string for modifiers
#define INTMODIFIER(e) enum_name(e, eintmodNR, eintmod_names)

/*! \brief Cut-off treatment for Coulomb */
enum
{
    eelCUT,
    eelRF,
    eelGRF_NOTUSED,
    eelPME,
    eelEWALD,
    eelP3M_AD,
    eelPOISSON,
    eelSWITCH,
    eelSHIFT,
    eelUSER,
    eelGB_NOTUSED,
    eelRF_NEC_UNSUPPORTED,
    eelENCADSHIFT_NOTUSED,
    eelPMEUSER,
    eelPMESWITCH,
    eelPMEUSERSWITCH,
    eelRF_ZERO,
    eelNR
};
//! String corresponding to Coulomb treatment
extern const char* eel_names[eelNR + 1];
//! Macro for correct string for Coulomb treatment
#define EELTYPE(e) enum_name(e, eelNR, eel_names)

//! Ewald geometry.
enum
{
    eewg3D,
    eewg3DC,
    eewgNR
};
//! String corresponding to Ewald geometry
extern const char* eewg_names[eewgNR + 1];

//! Macro telling us whether we use reaction field
#define EEL_RF(e) \
    ((e) == eelRF || (e) == eelGRF_NOTUSED || (e) == eelRF_NEC_UNSUPPORTED || (e) == eelRF_ZERO)

//! Macro telling us whether we use PME
#define EEL_PME(e) \
    ((e) == eelPME || (e) == eelPMESWITCH || (e) == eelPMEUSER || (e) == eelPMEUSERSWITCH || (e) == eelP3M_AD)
//! Macro telling us whether we use PME or full Ewald
#define EEL_PME_EWALD(e) (EEL_PME(e) || (e) == eelEWALD)
//! Macro telling us whether we use full electrostatics of any sort
#define EEL_FULL(e) (EEL_PME_EWALD(e) || (e) == eelPOISSON)
//! Macro telling us whether we use user defined electrostatics
#define EEL_USER(e) ((e) == eelUSER || (e) == eelPMEUSER || (e) == (eelPMEUSERSWITCH))

//! Van der Waals interaction treatment
enum
{
    evdwCUT,
    evdwSWITCH,
    evdwSHIFT,
    evdwUSER,
    evdwENCADSHIFT_UNUSED,
    evdwPME,
    evdwNR
};
//! String corresponding to Van der Waals treatment
extern const char* evdw_names[evdwNR + 1];
//! Macro for selecting correct string for VdW treatment
#define EVDWTYPE(e) enum_name(e, evdwNR, evdw_names)

//! Type of long-range VdW treatment of combination rules
enum
{
    eljpmeGEOM,
    eljpmeLB,
    eljpmeNR
};
//! String for LJPME combination rule treatment
extern const char* eljpme_names[eljpmeNR + 1];
//! Macro for correct LJPME comb rule name
#define ELJPMECOMBNAMES(e) enum_name(e, eljpmeNR, eljpme_names)

//! Macro to tell us whether we use LJPME
#define EVDW_PME(e) ((e) == evdwPME)

/*! \brief Integrator algorithm
 *
 * eiSD2 has been removed, but we keep a renamed enum entry,
 * so we can refuse to do MD with such .tpr files.
 * eiVV is normal velocity verlet
 * eiVVAK uses 1/2*(KE(t-dt/2)+KE(t+dt/2)) as the kinetic energy,
 * and the half step kinetic energy for temperature control
 */
enum
{
    eiMD,
    eiSteep,
    eiCG,
    eiBD,
    eiSD2_REMOVED,
    eiNM,
    eiLBFGS,
    eiTPI,
    eiTPIC,
    eiSD1,
    eiVV,
    eiVVAK,
    eiMimic,
    eiNR
};
//! Name of the integrator algorithm
extern const char* ei_names[eiNR + 1];
//! Macro returning integrator string
#define EI(e) enum_name(e, eiNR, ei_names)
//! Do we use MiMiC QM/MM?
#define EI_MIMIC(e) ((e) == eiMimic)
//! Do we use velocity Verlet
#define EI_VV(e) ((e) == eiVV || (e) == eiVVAK)
//! Do we use molecular dynamics
#define EI_MD(e) ((e) == eiMD || EI_VV(e) || EI_MIMIC(e))
//! Do we use stochastic dynamics
#define EI_SD(e) ((e) == eiSD1)
//! Do we use any stochastic integrator
#define EI_RANDOM(e) (EI_SD(e) || (e) == eiBD)
/*above integrators may not conserve momenta*/
//! Do we use any type of dynamics
#define EI_DYNAMICS(e) (EI_MD(e) || EI_RANDOM(e))
//! Or do we use minimization
#define EI_ENERGY_MINIMIZATION(e) ((e) == eiSteep || (e) == eiCG || (e) == eiLBFGS)
//! Do we apply test particle insertion
#define EI_TPI(e) ((e) == eiTPI || (e) == eiTPIC)
//! Do we deal with particle velocities
#define EI_STATE_VELOCITY(e) (EI_MD(e) || EI_SD(e))

//! Constraint algorithm
enum
{
    econtLINCS,
    econtSHAKE,
    econtNR
};
//! String corresponding to constraint algorithm
extern const char* econstr_names[econtNR + 1];
//! Macro to select the correct string
#define ECONSTRTYPE(e) enum_name(e, econtNR, econstr_names)

//! Distance restraint refinement algorithm
enum
{
    edrNone,
    edrSimple,
    edrEnsemble,
    edrNR
};
//! String corresponding to distance restraint algorithm
extern const char* edisre_names[edrNR + 1];
//! Macro to select the right disre algorithm string
#define EDISRETYPE(e) enum_name(e, edrNR, edisre_names)

//! Distance restraints weighting type
enum
{
    edrwConservative,
    edrwEqual,
    edrwNR
};
//! String corresponding to distance restraint weighting
extern const char* edisreweighting_names[edrwNR + 1];
//! Macro corresponding to dr weighting
#define EDISREWEIGHTING(e) enum_name(e, edrwNR, edisreweighting_names)

//! Combination rule algorithm.
enum
{
    eCOMB_NONE,
    eCOMB_GEOMETRIC,
    eCOMB_ARITHMETIC,
    eCOMB_GEOM_SIG_EPS,
    eCOMB_NR
};
//! String for combination rule algorithm
extern const char* ecomb_names[eCOMB_NR + 1];
//! Macro to select the comb rule string
#define ECOMBNAME(e) enum_name(e, eCOMB_NR, ecomb_names)

//! Van der Waals potential.
enum
{
    eNBF_NONE,
    eNBF_LJ,
    eNBF_BHAM,
    eNBF_NR
};
//! String corresponding to Van der Waals potential
extern const char* enbf_names[eNBF_NR + 1];
//! Macro for correct VdW potential string
#define ENBFNAME(e) enum_name(e, eNBF_NR, enbf_names)

//! Simulated tempering methods.
enum
{
    esimtempGEOMETRIC,
    esimtempEXPONENTIAL,
    esimtempLINEAR,
    esimtempNR
};
//! String corresponding to simulated tempering
extern const char* esimtemp_names[esimtempNR + 1];
//! Macro for correct tempering string
#define ESIMTEMP(e) enum_name(e, esimtempNR, esimtemp_names)

/*! \brief Free energy perturbation type
 *
 * efepNO, there are no evaluations at other states.
 * efepYES, treated equivalently to efepSTATIC.
 * efepSTATIC, then lambdas do not change during the simulation.
 * efepSLOWGROWTH, then the states change monotonically
 * throughout the simulation.
 * efepEXPANDED, then expanded ensemble simulations are occuring.
 */
enum
{
    efepNO,
    efepYES,
    efepSTATIC,
    efepSLOWGROWTH,
    efepEXPANDED,
    efepNR
};
//! String corresponding to FEP type.
extern const char* efep_names[efepNR + 1];
//! Macro corresponding to FEP string.
#define EFEPTYPE(e) enum_name(e, efepNR, efep_names)

//! Free energy pertubation coupling types.
enum
{
    efptFEP,
    efptMASS,
    efptCOUL,
    efptVDW,
    efptBONDED,
    efptRESTRAINT,
    efptTEMPERATURE,
    efptNR
};
//! String for FEP coupling type
extern const char* efpt_names[efptNR + 1];
//! Long names for FEP coupling type
extern const char* efpt_singular_names[efptNR + 1];

/*! \brief What to print for free energy calculations
 *
 * Printing the energy to the free energy dhdl file.
 * YES is an alias to TOTAL, and
 * will be converted in readir, so we never have to account for it in code.
 */
enum
{
    edHdLPrintEnergyNO,
    edHdLPrintEnergyTOTAL,
    edHdLPrintEnergyPOTENTIAL,
    edHdLPrintEnergyYES,
    edHdLPrintEnergyNR
};
//! String corresponding to printing of free energy
extern const char* edHdLPrintEnergy_names[edHdLPrintEnergyNR + 1];

/*! \brief How the lambda weights are calculated
 *
 * elamstatsMETROPOLIS - using the metropolis criteria
 * elamstatsBARKER     - using the Barker critera for transition weights,
 *                       also called unoptimized Bennett
 * elamstatsMINVAR     - using Barker + minimum variance for weights
 * elamstatsWL         - Wang-Landu (using visitation counts)
 * elamstatsWWL        - Weighted Wang-Landau (using optimized Gibbs
 *                       weighted visitation counts)
 */
enum
{
    elamstatsNO,
    elamstatsMETROPOLIS,
    elamstatsBARKER,
    elamstatsMINVAR,
    elamstatsWL,
    elamstatsWWL,
    elamstatsNR
};
//! String corresponding to lambda weights
extern const char* elamstats_names[elamstatsNR + 1];
//! Macro telling us whether we use expanded ensemble
#define ELAMSTATS_EXPANDED(e) ((e) > elamstatsNO)
//! Macro telling us whether we use some kind of Wang-Landau
#define EWL(e) ((e) == elamstatsWL || (e) == elamstatsWWL)

/*! \brief How moves in lambda are calculated
 *
 * elmovemcMETROPOLIS - using the Metropolis criteria, and 50% up and down
 * elmovemcBARKER     - using the Barker criteria, and 50% up and down
 * elmovemcGIBBS      - computing the transition using the marginalized
 *                      probabilities of the lambdas
 * elmovemcMETGIBBS   - computing the transition using the metropolized
 *                      version of Gibbs (Monte Carlo Strategies in
 *                      Scientific computing, Liu, p. 134)
 */
enum
{
    elmcmoveNO,
    elmcmoveMETROPOLIS,
    elmcmoveBARKER,
    elmcmoveGIBBS,
    elmcmoveMETGIBBS,
    elmcmoveNR
};
//! String corresponding to lambda moves
extern const char* elmcmove_names[elmcmoveNR + 1];

/*! \brief How we decide whether weights have reached equilibrium
 *
 * elmceqNO       - never stop, weights keep going
 * elmceqYES      - fix the weights from the beginning; no movement
 * elmceqWLDELTA  - stop when the WL-delta falls below a certain level
 * elmceqNUMATLAM - stop when we have a certain number of samples at
 *                  every step
 * elmceqSTEPS    - stop when we've run a certain total number of steps
 * elmceqSAMPLES  - stop when we've run a certain total number of samples
 * elmceqRATIO    - stop when the ratio of samples (lowest to highest)
 *                  is sufficiently large
 */
enum
{
    elmceqNO,
    elmceqYES,
    elmceqWLDELTA,
    elmceqNUMATLAM,
    elmceqSTEPS,
    elmceqSAMPLES,
    elmceqRATIO,
    elmceqNR
};
//! String corresponding to equilibrium algorithm
extern const char* elmceq_names[elmceqNR + 1];

/*! \brief separate_dhdl_file selection
 *
 * NOTE: YES is the first one. Do NOT interpret this one as a gmx_bool
 */
enum
{
    esepdhdlfileYES,
    esepdhdlfileNO,
    esepdhdlfileNR
};
//! String corresponding to separate DHDL file selection
extern const char* separate_dhdl_file_names[esepdhdlfileNR + 1];
//! Monster macro for DHDL file selection
#define SEPDHDLFILETYPE(e) enum_name(e, esepdhdlfileNR, separate_dhdl_file_names)

/*! \brief dhdl_derivatives selection \
 *
 * NOTE: YES is the first one. Do NOT interpret this one as a gmx_bool
 */
enum
{
    edhdlderivativesYES,
    edhdlderivativesNO,
    edhdlderivativesNR
};
//! String for DHDL derivatives
extern const char* dhdl_derivatives_names[edhdlderivativesNR + 1];
//! YAMM (Yet another monster macro)
#define DHDLDERIVATIVESTYPE(e) enum_name(e, edhdlderivativesNR, dhdl_derivatives_names)

/*! \brief Solvent model
 *
 * Distinguishes classical water types with 3 or 4 particles
 */
enum
{
    esolNO,
    esolSPC,
    esolTIP4P,
    esolNR
};
//! String corresponding to solvent type
extern const char* esol_names[esolNR + 1];
//! Macro lest we print the wrong solvent model string
#define ESOLTYPE(e) enum_name(e, esolNR, esol_names)

//! Dispersion correction.
enum
{
    edispcNO,
    edispcEnerPres,
    edispcEner,
    edispcAllEnerPres,
    edispcAllEner,
    edispcNR
};
//! String corresponding to dispersion corrections
extern const char* edispc_names[edispcNR + 1];
//! Macro for dispcorr string
#define EDISPCORR(e) enum_name(e, edispcNR, edispc_names)

//! Center of mass motion removal algorithm.
enum
{
    ecmLINEAR,
    ecmANGULAR,
    ecmNO,
    ecmLINEAR_ACCELERATION_CORRECTION,
    ecmNR
};
//! String corresponding to COM removal
extern const char* ecm_names[ecmNR + 1];
//! Macro for COM removal string
#define ECOM(e) enum_name(e, ecmNR, ecm_names)

//! Algorithm for simulated annealing.
enum
{
    eannNO,
    eannSINGLE,
    eannPERIODIC,
    eannNR
};
//! String for simulated annealing
extern const char* eann_names[eannNR + 1];
//! And macro for simulated annealing string
#define EANNEAL(e) enum_name(e, eannNR, eann_names)

//! Wall types.
enum
{
    ewt93,
    ewt104,
    ewtTABLE,
    ewt126,
    ewtNR
};
//! String corresponding to wall type
extern const char* ewt_names[ewtNR + 1];
//! Macro for wall type string
#define EWALLTYPE(e) enum_name(e, ewtNR, ewt_names)

//! Pulling algorithm.
enum
{
    epullUMBRELLA,
    epullCONSTRAINT,
    epullCONST_F,
    epullFLATBOTTOM,
    epullFLATBOTTOMHIGH,
    epullEXTERNAL,
    epullNR
};
//! String for pulling algorithm
extern const char* epull_names[epullNR + 1];
//! Macro for pulling string
#define EPULLTYPE(e) enum_name(e, epullNR, epull_names)

//! Control of pull groups
enum
{
    epullgDIST,
    epullgDIR,
    epullgCYL,
    epullgDIRPBC,
    epullgDIRRELATIVE,
    epullgANGLE,
    epullgDIHEDRAL,
    epullgANGLEAXIS,
    epullgNR
};
//! String for pull groups
extern const char* epullg_names[epullgNR + 1];
//! Macro for pull group string
#define EPULLGEOM(e) enum_name(e, epullgNR, epullg_names)

//! Enforced rotation groups.
enum
{
    erotgISO,
    erotgISOPF,
    erotgPM,
    erotgPMPF,
    erotgRM,
    erotgRMPF,
    erotgRM2,
    erotgRM2PF,
    erotgFLEX,
    erotgFLEXT,
    erotgFLEX2,
    erotgFLEX2T,
    erotgNR
};
//! Rotation group names
extern const char* erotg_names[erotgNR + 1];
//! Macro for rot group names
#define EROTGEOM(e) enum_name(e, erotgNR, erotg_names)
//! String for rotation group origin names
extern const char* erotg_originnames[erotgNR + 1];
//! Macro for rot group origin names
#define EROTORIGIN(e) enum_name(e, erotgOriginNR, erotg_originnames)

//! Rotation group fitting type
enum
{
    erotgFitRMSD,
    erotgFitNORM,
    erotgFitPOT,
    erotgFitNR
};
//! String corresponding to rotation group fitting
extern const char* erotg_fitnames[erotgFitNR + 1];
//! Macro for rot group fit names
#define EROTFIT(e) enum_name(e, erotgFitNR, erotg_fitnames)

/*! \brief Direction along which ion/water swaps happen
 *
 * Part of "Computational Electrophysiology" (CompEL) setups
 */
enum eSwaptype
{
    eswapNO,
    eswapX,
    eswapY,
    eswapZ,
    eSwapTypesNR
};
//! Names for swapping
extern const char* eSwapTypes_names[eSwapTypesNR + 1];
//! Macro for swapping string
#define ESWAPTYPE(e) enum_name(e, eSwapTypesNR, eSwapTypes_names)

/*! \brief Swap group splitting type
 *
 * These are just the fixed groups we need for any setup. In t_swap's grp
 * entry after that follows the variable number of swap groups.
 */
enum
{
    eGrpSplit0,
    eGrpSplit1,
    eGrpSolvent,
    eSwapFixedGrpNR
};
//! String for swap group splitting
extern const char* eSwapFixedGrp_names[eSwapFixedGrpNR + 1];

/*! \brief Neighborlist geometry type.
 *
 * Kernels will compute interactions between two particles,
 * 3-center water, 4-center water or coarse-grained beads.
 */
enum gmx_nblist_kernel_geometry
{
    GMX_NBLIST_GEOMETRY_PARTICLE_PARTICLE,
    GMX_NBLIST_GEOMETRY_WATER3_PARTICLE,
    GMX_NBLIST_GEOMETRY_WATER3_WATER3,
    GMX_NBLIST_GEOMETRY_WATER4_PARTICLE,
    GMX_NBLIST_GEOMETRY_WATER4_WATER4,
    GMX_NBLIST_GEOMETRY_CG_CG,
    GMX_NBLIST_GEOMETRY_NR
};
//! String corresponding to nblist geometry names
extern const char* gmx_nblist_geometry_names[GMX_NBLIST_GEOMETRY_NR + 1];

/*! \brief Types of electrostatics calculations
 *
 * Types of electrostatics calculations available inside nonbonded kernels.
 * Note that these do NOT necessarily correspond to the user selections
 * in the MDP file; many interactions for instance map to tabulated kernels.
 */
enum gmx_nbkernel_elec
{
    GMX_NBKERNEL_ELEC_NONE,
    GMX_NBKERNEL_ELEC_COULOMB,
    GMX_NBKERNEL_ELEC_REACTIONFIELD,
    GMX_NBKERNEL_ELEC_CUBICSPLINETABLE,
    GMX_NBKERNEL_ELEC_EWALD,
    GMX_NBKERNEL_ELEC_NR
};
//! String corresponding to electrostatics kernels
extern const char* gmx_nbkernel_elec_names[GMX_NBKERNEL_ELEC_NR + 1];

/*! \brief Types of vdw calculations available
 *
 * Types of vdw calculations available inside nonbonded kernels.
 * Note that these do NOT necessarily correspond to the user selections
 * in the MDP file; many interactions for instance map to tabulated kernels.
 */
enum gmx_nbkernel_vdw
{
    GMX_NBKERNEL_VDW_NONE,
    GMX_NBKERNEL_VDW_LENNARDJONES,
    GMX_NBKERNEL_VDW_BUCKINGHAM,
    GMX_NBKERNEL_VDW_CUBICSPLINETABLE,
    GMX_NBKERNEL_VDW_LJEWALD,
    GMX_NBKERNEL_VDW_NR
};
//! String corresponding to VdW kernels
extern const char* gmx_nbkernel_vdw_names[GMX_NBKERNEL_VDW_NR + 1];

//! \brief Types of interactions inside the neighborlist
enum gmx_nblist_interaction_type
{
    GMX_NBLIST_INTERACTION_STANDARD,
    GMX_NBLIST_INTERACTION_FREE_ENERGY,
    GMX_NBLIST_INTERACTION_NR
};
//! String corresponding to interactions in neighborlist code
extern const char* gmx_nblist_interaction_names[GMX_NBLIST_INTERACTION_NR + 1];

#endif /* GMX_MDTYPES_MD_ENUMS_H */
