src/gromacs/mdtypes/md_enums.h

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  37 /*! \file
  38  * \brief
  39  * Declares enumerated types used throughout the code.
  40  *
  41  * \author David van der Spoel <david.vanderspoel@icm.uu.se>
  42  * \inpublicapi
  43  * \ingroup module_mdtypes
  44  */
  45 #ifndef GMX_MDTYPES_MD_ENUMS_H
  46 #define GMX_MDTYPES_MD_ENUMS_H
  47
  48 #include "gromacs/utility/basedefinitions.h"
  49
  50 /*! \brief Return a string from a list of strings
  51  *
  52  * If index if within 0 .. max_index-1 returns the corresponding string
  53  * or "no name defined" otherwise, in other words this is a range-check that does
  54  * not crash.
  55  * \param[in] index     The index in the array
  56  * \param[in] max_index The length of the array
  57  * \param[in] names     The array
  58  * \return the correct string or "no name defined"
  59  */
  60 const char *enum_name(int index, int max_index, const char *names[]);
  61
  62 //! Boolean strings no or yes
  63 extern const char *yesno_names[BOOL_NR+1];
  64
  65 //! \brief The two compartments for CompEL setups.
  66 enum eCompartment {
  67     eCompA, eCompB, eCompNR
  68 };
  69
  70 /*! \brief The channels that define with their COM the compartment boundaries in CompEL setups.
  71  *
  72  * In principle one could also use modified setups with more than two channels.
  73  */
  74 enum eChannel {
  75     eChan0, eChan1, eChanNR
  76 };
  77
  78 /*! \brief Temperature coupling type
  79  *
  80  * yes is an alias for berendsen
  81  */
  82 enum {
  83     etcNO, etcBERENDSEN, etcNOSEHOOVER, etcYES, etcANDERSEN, etcANDERSENMASSIVE, etcVRESCALE, etcNR
  84 };
  85 //! Strings corresponding to temperatyre coupling types
  86 extern const char *etcoupl_names[etcNR+1];
  87 //! Macro for selecting t coupling string
  88 #define ETCOUPLTYPE(e) enum_name(e, etcNR, etcoupl_names)
  89 //! Return whether this is andersen coupling
  90 #define ETC_ANDERSEN(e) (((e) == etcANDERSENMASSIVE) || ((e) == etcANDERSEN))
  91
  92 /*! \brief Pressure coupling types
  93  *
  94  * isotropic is an alias for berendsen
  95  */
  96 enum {
  97     epcNO, epcBERENDSEN, epcPARRINELLORAHMAN, epcISOTROPIC, epcMTTK, epcNR
  98 };
  99 //! String corresponding to pressure coupling algorithm
 100 extern const char *epcoupl_names[epcNR+1];
 101 //! Macro to return the correct pcoupling string
 102 #define EPCOUPLTYPE(e) enum_name(e, epcNR, epcoupl_names)
 103
 104 //! Flat-bottom posres geometries
 105 enum {
 106     efbposresZERO, efbposresSPHERE, efbposresCYLINDER, efbposresX, efbposresY, efbposresZ,
 107     efbposresCYLINDERX, efbposresCYLINDERY, efbposresCYLINDERZ, efbposresNR
 108 };
 109
 110 //! Relative coordinate scaling type for position restraints.
 111 enum {
 112     erscNO, erscALL, erscCOM, erscNR
 113 };
 114 //! String corresponding to relativ coordinate scaling.
 115 extern const char *erefscaling_names[erscNR+1];
 116 //! Macro to select correct coordinate scaling string.
 117 #define EREFSCALINGTYPE(e) enum_name(e, erscNR, erefscaling_names)
 118
 119 //! Trotter decomposition extended variable parts.
 120 enum {
 121     etrtNONE, etrtNHC, etrtBAROV, etrtBARONHC, etrtNHC2, etrtBAROV2, etrtBARONHC2,
 122     etrtVELOCITY1, etrtVELOCITY2, etrtPOSITION, etrtSKIPALL, etrtNR
 123 };
 124
 125 //! Sequenced parts of the trotter decomposition.
 126 enum {
 127     ettTSEQ0,  ettTSEQ1,  ettTSEQ2,  ettTSEQ3,  ettTSEQ4, ettTSEQMAX
 128 };
 129
 130 //! Pressure coupling type
 131 enum {
 132     epctISOTROPIC, epctSEMIISOTROPIC, epctANISOTROPIC,
 133     epctSURFACETENSION, epctNR
 134 };
 135 //! String corresponding to pressure coupling type
 136 extern const char *epcoupltype_names[epctNR+1];
 137 //! Macro to select the right string for pcoupl type
 138 #define EPCOUPLTYPETYPE(e) enum_name(e, epctNR, epcoupltype_names)
 139
 140 //! \\brief Cutoff scheme
 141 enum {
 142     ecutsVERLET, ecutsGROUP, ecutsNR
 143 };
 144 //! String corresponding to cutoff scheme
 145 extern const char *ecutscheme_names[ecutsNR+1];
 146 //! Macro to select the right string for cutoff scheme
 147 #define ECUTSCHEME(e)  enum_name(e, ecutsNR, ecutscheme_names)
 148
 149 /*! \brief Coulomb / VdW interaction modifiers.
 150  *
 151  * grompp replaces eintmodPOTSHIFT_VERLET_UNSUPPORTED by eintmodPOTSHIFT.
 152  * Exactcutoff is only used by Reaction-field-zero, and is not user-selectable.
 153  */
 154 enum eintmod {
 155     eintmodPOTSHIFT_VERLET_UNSUPPORTED, eintmodPOTSHIFT, eintmodNONE, eintmodPOTSWITCH, eintmodEXACTCUTOFF, eintmodFORCESWITCH, eintmodNR
 156 };
 157 //! String corresponding to interaction modifiers
 158 extern const char *eintmod_names[eintmodNR+1];
 159 //! Macro to select the correct string for modifiers
 160 #define INTMODIFIER(e) enum_name(e, eintmodNR, eintmod_names)
 161
 162 /*! \brief Cut-off treatment for Coulomb */
 163 enum {
 164     eelCUT,     eelRF,     eelGRF_NOTUSED,   eelPME,  eelEWALD,  eelP3M_AD,
 165     eelPOISSON, eelSWITCH, eelSHIFT, eelUSER, eelGB_NOTUSED, eelRF_NEC_UNSUPPORTED, eelENCADSHIFT,
 166     eelPMEUSER, eelPMESWITCH, eelPMEUSERSWITCH, eelRF_ZERO, eelNR
 167 };
 168 //! String corresponding to Coulomb treatment
 169 extern const char *eel_names[eelNR+1];
 170 //! Macro for correct string for Coulomb treatment
 171 #define EELTYPE(e)     enum_name(e, eelNR, eel_names)
 172
 173 //! Ewald geometry.
 174 enum {
 175     eewg3D, eewg3DC, eewgNR
 176 };
 177 //! String corresponding to Ewald geometry
 178 extern const char *eewg_names[eewgNR+1];
 179
 180 //! Macro telling us whether we use reaction field
 181 #define EEL_RF(e) ((e) == eelRF || (e) == eelGRF_NOTUSED || (e) == eelRF_NEC_UNSUPPORTED || (e) == eelRF_ZERO )
 182
 183 //! Macro telling us whether we use PME
 184 #define EEL_PME(e)  ((e) == eelPME || (e) == eelPMESWITCH || (e) == eelPMEUSER || (e) == eelPMEUSERSWITCH || (e) == eelP3M_AD)
 185 //! Macro telling us whether we use PME or full Ewald
 186 #define EEL_PME_EWALD(e) (EEL_PME(e) || (e) == eelEWALD)
 187 //! Macro telling us whether we use full electrostatics of any sort
 188 #define EEL_FULL(e) (EEL_PME_EWALD(e) || (e) == eelPOISSON)
 189 //! Macro telling us whether we use user defined electrostatics
 190 #define EEL_USER(e) ((e) == eelUSER || (e) == eelPMEUSER || (e) == (eelPMEUSERSWITCH))
 191
 192 //! Van der Waals interaction treatment
 193 enum {
 194     evdwCUT, evdwSWITCH, evdwSHIFT, evdwUSER, evdwENCADSHIFT,
 195     evdwPME, evdwNR
 196 };
 197 //! String corresponding to Van der Waals treatment
 198 extern const char *evdw_names[evdwNR+1];
 199 //! Macro for selecting correct string for VdW treatment
 200 #define EVDWTYPE(e)    enum_name(e, evdwNR, evdw_names)
 201
 202 //! Type of long-range VdW treatment of combination rules
 203 enum {
 204     eljpmeGEOM, eljpmeLB, eljpmeNR
 205 };
 206 //! String for LJPME combination rule treatment
 207 extern const char *eljpme_names[eljpmeNR+1];
 208 //! Macro for correct LJPME comb rule name
 209 #define ELJPMECOMBNAMES(e) enum_name(e, eljpmeNR, eljpme_names)
 210
 211 //! Macro to tell us whether we use LJPME
 212 #define EVDW_PME(e) ((e) == evdwPME)
 213
 214 /*! \brief Integrator algorithm
 215  *
 216  * eiSD2 has been removed, but we keep a renamed enum entry,
 217  * so we can refuse to do MD with such .tpr files.
 218  * eiVV is normal velocity verlet
 219  * eiVVAK uses 1/2*(KE(t-dt/2)+KE(t+dt/2)) as the kinetic energy,
 220  * and the half step kinetic energy for temperature control
 221  */
 222 enum {
 223     eiMD, eiSteep, eiCG, eiBD, eiSD2_REMOVED, eiNM, eiLBFGS, eiTPI, eiTPIC, eiSD1, eiVV, eiVVAK, eiMimic, eiNR
 224 };
 225 //! Name of the integrator algorithm
 226 extern const char *ei_names[eiNR+1];
 227 //! Macro returning integrator string
 228 #define EI(e)          enum_name(e, eiNR, ei_names)
 229 //! Do we use MiMiC QM/MM?
 230 #define EI_MIMIC(e) ((e) == eiMimic)
 231 //! Do we use velocity Verlet
 232 #define EI_VV(e) ((e) == eiVV || (e) == eiVVAK)
 233 //! Do we use molecular dynamics
 234 #define EI_MD(e) ((e) == eiMD || EI_VV(e) || EI_MIMIC(e))
 235 //! Do we use stochastic dynamics
 236 #define EI_SD(e) ((e) == eiSD1)
 237 //! Do we use any stochastic integrator
 238 #define EI_RANDOM(e) (EI_SD(e) || (e) == eiBD)
 239 /*above integrators may not conserve momenta*/
 240 //! Do we use any type of dynamics
 241 #define EI_DYNAMICS(e) (EI_MD(e) || EI_RANDOM(e))
 242 //! Or do we use minimization
 243 #define EI_ENERGY_MINIMIZATION(e) ((e) == eiSteep || (e) == eiCG || (e) == eiLBFGS)
 244 //! Do we apply test particle insertion
 245 #define EI_TPI(e) ((e) == eiTPI || (e) == eiTPIC)
 246 //! Do we deal with particle velocities
 247 #define EI_STATE_VELOCITY(e) (EI_MD(e) || EI_SD(e))
 248
 249 //! Constraint algorithm
 250 enum {
 251     econtLINCS, econtSHAKE, econtNR
 252 };
 253 //! String corresponding to constraint algorithm
 254 extern const char *econstr_names[econtNR+1];
 255 //! Macro to select the correct string
 256 #define ECONSTRTYPE(e) enum_name(e, econtNR, econstr_names)
 257
 258 //! Distance restraint refinement algorithm
 259 enum {
 260     edrNone, edrSimple, edrEnsemble, edrNR
 261 };
 262 //! String corresponding to distance restraint algorithm
 263 extern const char *edisre_names[edrNR+1];
 264 //! Macro to select the right disre algorithm string
 265 #define EDISRETYPE(e)  enum_name(e, edrNR, edisre_names)
 266
 267 //! Distance restraints weighting type
 268 enum {
 269     edrwConservative, edrwEqual, edrwNR
 270 };
 271 //! String corresponding to distance restraint weighting
 272 extern const char *edisreweighting_names[edrwNR+1];
 273 //! Macro corresponding to dr weighting
 274 #define EDISREWEIGHTING(e)  enum_name(e, edrwNR, edisreweighting_names)
 275
 276 //! Combination rule algorithm.
 277 enum {
 278     eCOMB_NONE, eCOMB_GEOMETRIC, eCOMB_ARITHMETIC, eCOMB_GEOM_SIG_EPS, eCOMB_NR
 279 };
 280 //! String for combination rule algorithm
 281 extern const char *ecomb_names[eCOMB_NR+1];
 282 //! Macro to select the comb rule string
 283 #define ECOMBNAME(e)   enum_name(e, eCOMB_NR, ecomb_names)
 284
 285 //! Van der Waals potential.
 286 enum {
 287     eNBF_NONE, eNBF_LJ, eNBF_BHAM, eNBF_NR
 288 };
 289 //! String corresponding to Van der Waals potential
 290 extern const char *enbf_names[eNBF_NR+1];
 291 //! Macro for correct VdW potential string
 292 #define ENBFNAME(e)    enum_name(e, eNBF_NR, enbf_names)
 293
 294 //! Simulated tempering methods.
 295 enum {
 296     esimtempGEOMETRIC, esimtempEXPONENTIAL, esimtempLINEAR, esimtempNR
 297 };
 298 //! String corresponding to simulated tempering
 299 extern const char *esimtemp_names[esimtempNR+1];
 300 //! Macro for correct tempering string
 301 #define ESIMTEMP(e)    enum_name(e, esimtempNR, esimtemp_names)
 302
 303 /*! \brief Free energy perturbation type
 304  *
 305  * efepNO, there are no evaluations at other states.
 306  * efepYES, treated equivalently to efepSTATIC.
 307  * efepSTATIC, then lambdas do not change during the simulation.
 308  * efepSLOWGROWTH, then the states change monotonically
 309  * throughout the simulation.
 310  * efepEXPANDED, then expanded ensemble simulations are occuring.
 311  */
 312 enum {
 313     efepNO, efepYES, efepSTATIC, efepSLOWGROWTH, efepEXPANDED, efepNR
 314 };
 315 //! String corresponding to FEP type.
 316 extern const char *efep_names[efepNR+1];
 317 //! Macro corresponding to FEP string.
 318 #define EFEPTYPE(e)    enum_name(e, efepNR, efep_names)
 319
 320 //! Free energy pertubation coupling types.
 321 enum {
 322     efptFEP, efptMASS, efptCOUL, efptVDW, efptBONDED, efptRESTRAINT, efptTEMPERATURE, efptNR
 323 };
 324 //! String for FEP coupling type
 325 extern const char *efpt_names[efptNR+1];
 326 //! Long names for FEP coupling type
 327 extern const char *efpt_singular_names[efptNR+1];
 328
 329 /*! \brief What to print for free energy calculations
 330  *
 331  * Printing the energy to the free energy dhdl file.
 332  * YES is an alias to TOTAL, and
 333  * will be converted in readir, so we never have to account for it in code.
 334  */
 335 enum {
 336     edHdLPrintEnergyNO, edHdLPrintEnergyTOTAL, edHdLPrintEnergyPOTENTIAL, edHdLPrintEnergyYES, edHdLPrintEnergyNR
 337 };
 338 //! String corresponding to printing of free energy
 339 extern const char *edHdLPrintEnergy_names[edHdLPrintEnergyNR+1];
 340
 341 /*! \brief How the lambda weights are calculated
 342  *
 343  * elamstatsMETROPOLIS - using the metropolis criteria
 344  * elamstatsBARKER     - using the Barker critera for transition weights,
 345  *                       also called unoptimized Bennett
 346  * elamstatsMINVAR     - using Barker + minimum variance for weights
 347  * elamstatsWL         - Wang-Landu (using visitation counts)
 348  * elamstatsWWL        - Weighted Wang-Landau (using optimized Gibbs
 349  *                       weighted visitation counts)
 350  */
 351 enum {
 352     elamstatsNO, elamstatsMETROPOLIS, elamstatsBARKER, elamstatsMINVAR, elamstatsWL, elamstatsWWL, elamstatsNR
 353 };
 354 //! String corresponding to lambda weights
 355 extern const char *elamstats_names[elamstatsNR+1];
 356 //! Macro telling us whether we use expanded ensemble
 357 #define ELAMSTATS_EXPANDED(e) ((e) > elamstatsNO)
 358 //! Macro telling us whether we use some kind of Wang-Landau
 359 #define EWL(e) ((e) == elamstatsWL || (e) == elamstatsWWL)
 360
 361 /*! \brief How moves in lambda are calculated
 362  *
 363  * elmovemcMETROPOLIS - using the Metropolis criteria, and 50% up and down
 364  * elmovemcBARKER     - using the Barker criteria, and 50% up and down
 365  * elmovemcGIBBS      - computing the transition using the marginalized
 366  *                      probabilities of the lambdas
 367  * elmovemcMETGIBBS   - computing the transition using the metropolized
 368  *                      version of Gibbs (Monte Carlo Strategies in
 369  *                      Scientific computing, Liu, p. 134)
 370  */
 371 enum {
 372     elmcmoveNO, elmcmoveMETROPOLIS, elmcmoveBARKER, elmcmoveGIBBS, elmcmoveMETGIBBS, elmcmoveNR
 373 };
 374 //! String corresponding to lambda moves
 375 extern const char *elmcmove_names[elmcmoveNR+1];
 376
 377 /*! \brief How we decide whether weights have reached equilibrium
 378  *
 379  * elmceqNO       - never stop, weights keep going
 380  * elmceqYES      - fix the weights from the beginning; no movement
 381  * elmceqWLDELTA  - stop when the WL-delta falls below a certain level
 382  * elmceqNUMATLAM - stop when we have a certain number of samples at
 383  *                  every step
 384  * elmceqSTEPS    - stop when we've run a certain total number of steps
 385  * elmceqSAMPLES  - stop when we've run a certain total number of samples
 386  * elmceqRATIO    - stop when the ratio of samples (lowest to highest)
 387  *                  is sufficiently large
 388  */
 389 enum {
 390     elmceqNO, elmceqYES, elmceqWLDELTA, elmceqNUMATLAM, elmceqSTEPS, elmceqSAMPLES, elmceqRATIO, elmceqNR
 391 };
 392 //! String corresponding to equilibrium algorithm
 393 extern const char *elmceq_names[elmceqNR+1];
 394
 395 /*! \brief separate_dhdl_file selection
 396  *
 397  * NOTE: YES is the first one. Do NOT interpret this one as a gmx_bool
 398  */
 399 enum
 400 {
 401     esepdhdlfileYES, esepdhdlfileNO, esepdhdlfileNR
 402 };
 403 //! String corresponding to separate DHDL file selection
 404 extern const char *separate_dhdl_file_names[esepdhdlfileNR+1];
 405 //! Monster macro for DHDL file selection
 406 #define SEPDHDLFILETYPE(e) enum_name(e, esepdhdlfileNR, separate_dhdl_file_names)
 407
 408 /*! \brief dhdl_derivatives selection \
 409  *
 410  * NOTE: YES is the first one. Do NOT interpret this one as a gmx_bool
 411  */
 412 enum
 413 {
 414     edhdlderivativesYES, edhdlderivativesNO, edhdlderivativesNR
 415 };
 416 //! String for DHDL derivatives
 417 extern const char *dhdl_derivatives_names[edhdlderivativesNR+1];
 418 //! YAMM (Yet another monster macro)
 419 #define DHDLDERIVATIVESTYPE(e) enum_name(e, edhdlderivativesNR, dhdl_derivatives_names)
 420
 421 /*! \brief Solvent model
 422  *
 423  * Distinguishes classical water types with 3 or 4 particles
 424  */
 425 enum {
 426     esolNO, esolSPC, esolTIP4P, esolNR
 427 };
 428 //! String corresponding to solvent type
 429 extern const char *esol_names[esolNR+1];
 430 //! Macro lest we print the wrong solvent model string
 431 #define ESOLTYPE(e)    enum_name(e, esolNR, esol_names)
 432
 433 //! Dispersion correction.
 434 enum {
 435     edispcNO, edispcEnerPres, edispcEner, edispcAllEnerPres, edispcAllEner, edispcNR
 436 };
 437 //! String corresponding to dispersion corrections
 438 extern const char *edispc_names[edispcNR+1];
 439 //! Macro for dispcorr string
 440 #define EDISPCORR(e)   enum_name(e, edispcNR, edispc_names)
 441
 442 //! Center of mass motion removal algorithm.
 443 enum {
 444     ecmLINEAR, ecmANGULAR, ecmNO, ecmLINEAR_ACCELERATION_CORRECTION, ecmNR
 445 };
 446 //! String corresponding to COM removal
 447 extern const char *ecm_names[ecmNR+1];
 448 //! Macro for COM removal string
 449 #define ECOM(e)        enum_name(e, ecmNR, ecm_names)
 450
 451 //! Algorithm for simulated annealing.
 452 enum {
 453     eannNO, eannSINGLE, eannPERIODIC, eannNR
 454 };
 455 //! String for simulated annealing
 456 extern const char *eann_names[eannNR+1];
 457 //! And macro for simulated annealing string
 458 #define EANNEAL(e)      enum_name(e, eannNR, eann_names)
 459
 460 //! Wall types.
 461 enum {
 462     ewt93, ewt104, ewtTABLE, ewt126, ewtNR
 463 };
 464 //! String corresponding to wall type
 465 extern const char *ewt_names[ewtNR+1];
 466 //! Macro for wall type string
 467 #define EWALLTYPE(e)   enum_name(e, ewtNR, ewt_names)
 468
 469 //! Pulling algorithm.
 470 enum {
 471     epullUMBRELLA, epullCONSTRAINT, epullCONST_F, epullFLATBOTTOM, epullFLATBOTTOMHIGH, epullEXTERNAL, epullNR
 472 };
 473 //! String for pulling algorithm
 474 extern const char *epull_names[epullNR+1];
 475 //! Macro for pulling string
 476 #define EPULLTYPE(e)   enum_name(e, epullNR, epull_names)
 477
 478 //! Control of pull groups
 479 enum {
 480     epullgDIST, epullgDIR, epullgCYL, epullgDIRPBC, epullgDIRRELATIVE, epullgANGLE, epullgDIHEDRAL, epullgANGLEAXIS, epullgNR
 481 };
 482 //! String for pull groups
 483 extern const char *epullg_names[epullgNR+1];
 484 //! Macro for pull group string
 485 #define EPULLGEOM(e)   enum_name(e, epullgNR, epullg_names)
 486
 487 //! Enforced rotation groups.
 488 enum {
 489     erotgISO, erotgISOPF,
 490     erotgPM, erotgPMPF,
 491     erotgRM, erotgRMPF,
 492     erotgRM2, erotgRM2PF,
 493     erotgFLEX, erotgFLEXT,
 494     erotgFLEX2, erotgFLEX2T,
 495     erotgNR
 496 };
 497 //! Rotation group names
 498 extern const char *erotg_names[erotgNR+1];
 499 //! Macro for rot group names
 500 #define EROTGEOM(e)    enum_name(e, erotgNR, erotg_names)
 501 //! String for rotation group origin names
 502 extern const char *erotg_originnames[erotgNR+1];
 503 //! Macro for rot group origin names
 504 #define EROTORIGIN(e)  enum_name(e, erotgOriginNR, erotg_originnames)
 505
 506 //! Rotation group fitting type
 507 enum {
 508     erotgFitRMSD, erotgFitNORM, erotgFitPOT, erotgFitNR
 509 };
 510 //! String corresponding to rotation group fitting
 511 extern const char *erotg_fitnames[erotgFitNR+1];
 512 //! Macro for rot group fit names
 513 #define EROTFIT(e)     enum_name(e, erotgFitNR, erotg_fitnames)
 514
 515 /*! \brief Direction along which ion/water swaps happen
 516  *
 517  * Part of "Computational Electrophysiology" (CompEL) setups
 518  */
 519 enum eSwaptype {
 520     eswapNO, eswapX, eswapY, eswapZ, eSwapTypesNR
 521 };
 522 //! Names for swapping
 523 extern const char *eSwapTypes_names[eSwapTypesNR+1];
 524 //! Macro for swapping string
 525 #define ESWAPTYPE(e)   enum_name(e, eSwapTypesNR, eSwapTypes_names)
 526
 527 /*! \brief Swap group splitting type
 528  *
 529  * These are just the fixed groups we need for any setup. In t_swap's grp
 530  * entry after that follows the variable number of swap groups.
 531  */
 532 enum {
 533     eGrpSplit0, eGrpSplit1, eGrpSolvent, eSwapFixedGrpNR
 534 };
 535 //! String for swap group splitting
 536 extern const char *eSwapFixedGrp_names[eSwapFixedGrpNR+1];
 537
 538 //! QMMM methods.
 539 enum {
 540     eQMmethodAM1, eQMmethodPM3, eQMmethodRHF,
 541     eQMmethodUHF, eQMmethodDFT, eQMmethodB3LYP, eQMmethodMP2, eQMmethodCASSCF, eQMmethodB3LYPLAN,
 542     eQMmethodDIRECT, eQMmethodNR
 543 };
 544 //! String corresponding to QMMM methods
 545 extern const char *eQMmethod_names[eQMmethodNR+1];
 546 //! Macro to pick QMMM method name
 547 #define EQMMETHOD(e)   enum_name(e, eQMmethodNR, eQMmethod_names)
 548
 549 //! QMMM basis function for QM part
 550 enum {
 551     eQMbasisSTO3G, eQMbasisSTO3G2, eQMbasis321G,
 552     eQMbasis321Gp, eQMbasis321dGp, eQMbasis621G,
 553     eQMbasis631G, eQMbasis631Gp, eQMbasis631dGp,
 554     eQMbasis6311G, eQMbasisNR
 555 };
 556 //! Name for QMMM basis function
 557 extern const char *eQMbasis_names[eQMbasisNR+1];
 558 //! Macro to pick right basis function string
 559 #define EQMBASIS(e)    enum_name(e, eQMbasisNR, eQMbasis_names)
 560
 561 //! QMMM scheme
 562 enum {
 563     eQMMMschemenormal, eQMMMschemeoniom, eQMMMschemeNR
 564 };
 565 //! QMMMM scheme names
 566 extern const char *eQMMMscheme_names[eQMMMschemeNR+1];
 567 //! Macro to pick QMMMM scheme name
 568 #define EQMMMSCHEME(e) enum_name(e, eQMMMschemeNR, eQMMMscheme_names)
 569
 570 /*! \brief Neighborlist geometry type.
 571  *
 572  * Kernels will compute interactions between two particles,
 573  * 3-center water, 4-center water or coarse-grained beads.
 574  */
 575 enum gmx_nblist_kernel_geometry
 576 {
 577     GMX_NBLIST_GEOMETRY_PARTICLE_PARTICLE,
 578     GMX_NBLIST_GEOMETRY_WATER3_PARTICLE,
 579     GMX_NBLIST_GEOMETRY_WATER3_WATER3,
 580     GMX_NBLIST_GEOMETRY_WATER4_PARTICLE,
 581     GMX_NBLIST_GEOMETRY_WATER4_WATER4,
 582     GMX_NBLIST_GEOMETRY_CG_CG,
 583     GMX_NBLIST_GEOMETRY_NR
 584 };
 585 //! String corresponding to nblist geometry names
 586 extern const char *gmx_nblist_geometry_names[GMX_NBLIST_GEOMETRY_NR+1];
 587
 588 /*! \brief Types of electrostatics calculations
 589  *
 590  * Types of electrostatics calculations available inside nonbonded kernels.
 591  * Note that these do NOT necessarily correspond to the user selections
 592  * in the MDP file; many interactions for instance map to tabulated kernels.
 593  */
 594 enum gmx_nbkernel_elec
 595 {
 596     GMX_NBKERNEL_ELEC_NONE,
 597     GMX_NBKERNEL_ELEC_COULOMB,
 598     GMX_NBKERNEL_ELEC_REACTIONFIELD,
 599     GMX_NBKERNEL_ELEC_CUBICSPLINETABLE,
 600     GMX_NBKERNEL_ELEC_EWALD,
 601     GMX_NBKERNEL_ELEC_NR
 602 };
 603 //! String corresponding to electrostatics kernels
 604 extern const char *gmx_nbkernel_elec_names[GMX_NBKERNEL_ELEC_NR+1];
 605
 606 /*! \brief Types of vdw calculations available
 607  *
 608  * Types of vdw calculations available inside nonbonded kernels.
 609  * Note that these do NOT necessarily correspond to the user selections
 610  * in the MDP file; many interactions for instance map to tabulated kernels.
 611  */
 612 enum gmx_nbkernel_vdw
 613 {
 614     GMX_NBKERNEL_VDW_NONE,
 615     GMX_NBKERNEL_VDW_LENNARDJONES,
 616     GMX_NBKERNEL_VDW_BUCKINGHAM,
 617     GMX_NBKERNEL_VDW_CUBICSPLINETABLE,
 618     GMX_NBKERNEL_VDW_LJEWALD,
 619     GMX_NBKERNEL_VDW_NR
 620 };
 621 //! String corresponding to VdW kernels
 622 extern const char *gmx_nbkernel_vdw_names[GMX_NBKERNEL_VDW_NR+1];
 623
 624 //! \brief Types of interactions inside the neighborlist
 625 enum gmx_nblist_interaction_type
 626 {
 627     GMX_NBLIST_INTERACTION_STANDARD,
 628     GMX_NBLIST_INTERACTION_FREE_ENERGY,
 629     GMX_NBLIST_INTERACTION_NR
 630 };
 631 //! String corresponding to interactions in neighborlist code
 632 extern const char *gmx_nblist_interaction_names[GMX_NBLIST_INTERACTION_NR+1];
 633
 634
 635 //! \brief QM/MM mode
 636 enum struct GmxQmmmMode {
 637     GMX_QMMM_ORIGINAL,
 638     GMX_QMMM_MIMIC
 639 };
 640 #endif /* GMX_MDTYPES_MD_ENUMS_H */