src/gromacs/mdtypes/md_enums.h

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  38 /*! \file
  39  * \brief
  40  * Declares enumerated types used throughout the code.
  41  *
  42  * \author David van der Spoel <david.vanderspoel@icm.uu.se>
  43  * \inpublicapi
  44  * \ingroup module_mdtypes
  45  */
  46 #ifndef GMX_MDTYPES_MD_ENUMS_H
  47 #define GMX_MDTYPES_MD_ENUMS_H
  48
  49 #include "gromacs/utility/basedefinitions.h"
  50
  51 /*! \brief Return a string from a list of strings
  52  *
  53  * If index if within 0 .. max_index-1 returns the corresponding string
  54  * or "no name defined" otherwise, in other words this is a range-check that does
  55  * not crash.
  56  * \param[in] index     The index in the array
  57  * \param[in] max_index The length of the array
  58  * \param[in] names     The array
  59  * \return the correct string or "no name defined"
  60  */
  61 const char* enum_name(int index, int max_index, const char* const names[]);
  62
  63 //! Boolean strings no or yes
  64 extern const char* yesno_names[BOOL_NR + 1];
  65
  66 //! \brief The two compartments for CompEL setups.
  67 enum eCompartment
  68 {
  69     eCompA,
  70     eCompB,
  71     eCompNR
  72 };
  73
  74 /*! \brief The channels that define with their COM the compartment boundaries in CompEL setups.
  75  *
  76  * In principle one could also use modified setups with more than two channels.
  77  */
  78 enum eChannel
  79 {
  80     eChan0,
  81     eChan1,
  82     eChanNR
  83 };
  84
  85 /*! \brief Temperature coupling type
  86  *
  87  * yes is an alias for berendsen
  88  */
  89 enum
  90 {
  91     etcNO,
  92     etcBERENDSEN,
  93     etcNOSEHOOVER,
  94     etcYES,
  95     etcANDERSEN,
  96     etcANDERSENMASSIVE,
  97     etcVRESCALE,
  98     etcNR
  99 };
 100 //! Strings corresponding to temperatyre coupling types
 101 extern const char* etcoupl_names[etcNR + 1];
 102 //! Macro for selecting t coupling string
 103 #define ETCOUPLTYPE(e) enum_name(e, etcNR, etcoupl_names)
 104 //! Return whether this is andersen coupling
 105 #define ETC_ANDERSEN(e) (((e) == etcANDERSENMASSIVE) || ((e) == etcANDERSEN))
 106
 107 /*! \brief Pressure coupling types
 108  *
 109  * isotropic is an alias for berendsen
 110  */
 111 enum
 112 {
 113     epcNO,
 114     epcBERENDSEN,
 115     epcPARRINELLORAHMAN,
 116     epcISOTROPIC,
 117     epcMTTK,
 118     epcCRESCALE,
 119     epcNR
 120 };
 121 //! String corresponding to pressure coupling algorithm
 122 extern const char* epcoupl_names[epcNR + 1];
 123 //! Macro to return the correct pcoupling string
 124 #define EPCOUPLTYPE(e) enum_name(e, epcNR, epcoupl_names)
 125
 126 //! Flat-bottom posres geometries
 127 enum
 128 {
 129     efbposresZERO,
 130     efbposresSPHERE,
 131     efbposresCYLINDER,
 132     efbposresX,
 133     efbposresY,
 134     efbposresZ,
 135     efbposresCYLINDERX,
 136     efbposresCYLINDERY,
 137     efbposresCYLINDERZ,
 138     efbposresNR
 139 };
 140
 141 //! Relative coordinate scaling type for position restraints.
 142 enum
 143 {
 144     erscNO,
 145     erscALL,
 146     erscCOM,
 147     erscNR
 148 };
 149 //! String corresponding to relativ coordinate scaling.
 150 extern const char* erefscaling_names[erscNR + 1];
 151 //! Macro to select correct coordinate scaling string.
 152 #define EREFSCALINGTYPE(e) enum_name(e, erscNR, erefscaling_names)
 153
 154 //! Trotter decomposition extended variable parts.
 155 enum
 156 {
 157     etrtNONE,
 158     etrtNHC,
 159     etrtBAROV,
 160     etrtBARONHC,
 161     etrtNHC2,
 162     etrtBAROV2,
 163     etrtBARONHC2,
 164     etrtVELOCITY1,
 165     etrtVELOCITY2,
 166     etrtPOSITION,
 167     etrtSKIPALL,
 168     etrtNR
 169 };
 170
 171 //! Sequenced parts of the trotter decomposition.
 172 enum
 173 {
 174     ettTSEQ0,
 175     ettTSEQ1,
 176     ettTSEQ2,
 177     ettTSEQ3,
 178     ettTSEQ4,
 179     ettTSEQMAX
 180 };
 181
 182 //! Pressure coupling type
 183 enum
 184 {
 185     epctISOTROPIC,
 186     epctSEMIISOTROPIC,
 187     epctANISOTROPIC,
 188     epctSURFACETENSION,
 189     epctNR
 190 };
 191 //! String corresponding to pressure coupling type
 192 extern const char* epcoupltype_names[epctNR + 1];
 193 //! Macro to select the right string for pcoupl type
 194 #define EPCOUPLTYPETYPE(e) enum_name(e, epctNR, epcoupltype_names)
 195
 196 //! \\brief Cutoff scheme
 197 enum
 198 {
 199     ecutsVERLET,
 200     ecutsGROUP,
 201     ecutsNR
 202 };
 203 //! String corresponding to cutoff scheme
 204 extern const char* ecutscheme_names[ecutsNR + 1];
 205 //! Macro to select the right string for cutoff scheme
 206 #define ECUTSCHEME(e) enum_name(e, ecutsNR, ecutscheme_names)
 207
 208 /*! \brief Coulomb / VdW interaction modifiers.
 209  *
 210  * grompp replaces eintmodPOTSHIFT_VERLET_UNSUPPORTED by eintmodPOTSHIFT.
 211  * Exactcutoff is only used by Reaction-field-zero, and is not user-selectable.
 212  */
 213 enum eintmod
 214 {
 215     eintmodPOTSHIFT_VERLET_UNSUPPORTED,
 216     eintmodPOTSHIFT,
 217     eintmodNONE,
 218     eintmodPOTSWITCH,
 219     eintmodEXACTCUTOFF,
 220     eintmodFORCESWITCH,
 221     eintmodNR
 222 };
 223 //! String corresponding to interaction modifiers
 224 extern const char* eintmod_names[eintmodNR + 1];
 225 //! Macro to select the correct string for modifiers
 226 #define INTMODIFIER(e) enum_name(e, eintmodNR, eintmod_names)
 227
 228 /*! \brief Cut-off treatment for Coulomb */
 229 enum
 230 {
 231     eelCUT,
 232     eelRF,
 233     eelGRF_NOTUSED,
 234     eelPME,
 235     eelEWALD,
 236     eelP3M_AD,
 237     eelPOISSON,
 238     eelSWITCH,
 239     eelSHIFT,
 240     eelUSER,
 241     eelGB_NOTUSED,
 242     eelRF_NEC_UNSUPPORTED,
 243     eelENCADSHIFT_NOTUSED,
 244     eelPMEUSER,
 245     eelPMESWITCH,
 246     eelPMEUSERSWITCH,
 247     eelRF_ZERO,
 248     eelNR
 249 };
 250 //! String corresponding to Coulomb treatment
 251 extern const char* eel_names[eelNR + 1];
 252 //! Macro for correct string for Coulomb treatment
 253 #define EELTYPE(e) enum_name(e, eelNR, eel_names)
 254
 255 //! Ewald geometry.
 256 enum
 257 {
 258     eewg3D,
 259     eewg3DC,
 260     eewgNR
 261 };
 262 //! String corresponding to Ewald geometry
 263 extern const char* eewg_names[eewgNR + 1];
 264
 265 //! Macro telling us whether we use reaction field
 266 #define EEL_RF(e) \
 267     ((e) == eelRF || (e) == eelGRF_NOTUSED || (e) == eelRF_NEC_UNSUPPORTED || (e) == eelRF_ZERO)
 268
 269 //! Macro telling us whether we use PME
 270 #define EEL_PME(e) \
 271     ((e) == eelPME || (e) == eelPMESWITCH || (e) == eelPMEUSER || (e) == eelPMEUSERSWITCH || (e) == eelP3M_AD)
 272 //! Macro telling us whether we use PME or full Ewald
 273 #define EEL_PME_EWALD(e) (EEL_PME(e) || (e) == eelEWALD)
 274 //! Macro telling us whether we use full electrostatics of any sort
 275 #define EEL_FULL(e) (EEL_PME_EWALD(e) || (e) == eelPOISSON)
 276 //! Macro telling us whether we use user defined electrostatics
 277 #define EEL_USER(e) ((e) == eelUSER || (e) == eelPMEUSER || (e) == (eelPMEUSERSWITCH))
 278
 279 //! Van der Waals interaction treatment
 280 enum
 281 {
 282     evdwCUT,
 283     evdwSWITCH,
 284     evdwSHIFT,
 285     evdwUSER,
 286     evdwENCADSHIFT_UNUSED,
 287     evdwPME,
 288     evdwNR
 289 };
 290 //! String corresponding to Van der Waals treatment
 291 extern const char* evdw_names[evdwNR + 1];
 292 //! Macro for selecting correct string for VdW treatment
 293 #define EVDWTYPE(e) enum_name(e, evdwNR, evdw_names)
 294
 295 //! Type of long-range VdW treatment of combination rules
 296 enum
 297 {
 298     eljpmeGEOM,
 299     eljpmeLB,
 300     eljpmeNR
 301 };
 302 //! String for LJPME combination rule treatment
 303 extern const char* eljpme_names[eljpmeNR + 1];
 304 //! Macro for correct LJPME comb rule name
 305 #define ELJPMECOMBNAMES(e) enum_name(e, eljpmeNR, eljpme_names)
 306
 307 //! Macro to tell us whether we use LJPME
 308 #define EVDW_PME(e) ((e) == evdwPME)
 309
 310 /*! \brief Integrator algorithm
 311  *
 312  * eiSD2 has been removed, but we keep a renamed enum entry,
 313  * so we can refuse to do MD with such .tpr files.
 314  * eiVV is normal velocity verlet
 315  * eiVVAK uses 1/2*(KE(t-dt/2)+KE(t+dt/2)) as the kinetic energy,
 316  * and the half step kinetic energy for temperature control
 317  */
 318 enum
 319 {
 320     eiMD,
 321     eiSteep,
 322     eiCG,
 323     eiBD,
 324     eiSD2_REMOVED,
 325     eiNM,
 326     eiLBFGS,
 327     eiTPI,
 328     eiTPIC,
 329     eiSD1,
 330     eiVV,
 331     eiVVAK,
 332     eiMimic,
 333     eiNR
 334 };
 335 //! Name of the integrator algorithm
 336 extern const char* ei_names[eiNR + 1];
 337 //! Macro returning integrator string
 338 #define EI(e) enum_name(e, eiNR, ei_names)
 339 //! Do we use MiMiC QM/MM?
 340 #define EI_MIMIC(e) ((e) == eiMimic)
 341 //! Do we use velocity Verlet
 342 #define EI_VV(e) ((e) == eiVV || (e) == eiVVAK)
 343 //! Do we use molecular dynamics
 344 #define EI_MD(e) ((e) == eiMD || EI_VV(e) || EI_MIMIC(e))
 345 //! Do we use stochastic dynamics
 346 #define EI_SD(e) ((e) == eiSD1)
 347 //! Do we use any stochastic integrator
 348 #define EI_RANDOM(e) (EI_SD(e) || (e) == eiBD)
 349 /*above integrators may not conserve momenta*/
 350 //! Do we use any type of dynamics
 351 #define EI_DYNAMICS(e) (EI_MD(e) || EI_RANDOM(e))
 352 //! Or do we use minimization
 353 #define EI_ENERGY_MINIMIZATION(e) ((e) == eiSteep || (e) == eiCG || (e) == eiLBFGS)
 354 //! Do we apply test particle insertion
 355 #define EI_TPI(e) ((e) == eiTPI || (e) == eiTPIC)
 356 //! Do we deal with particle velocities
 357 #define EI_STATE_VELOCITY(e) (EI_MD(e) || EI_SD(e))
 358
 359 //! Constraint algorithm
 360 enum
 361 {
 362     econtLINCS,
 363     econtSHAKE,
 364     econtNR
 365 };
 366 //! String corresponding to constraint algorithm
 367 extern const char* econstr_names[econtNR + 1];
 368 //! Macro to select the correct string
 369 #define ECONSTRTYPE(e) enum_name(e, econtNR, econstr_names)
 370
 371 //! Distance restraint refinement algorithm
 372 enum
 373 {
 374     edrNone,
 375     edrSimple,
 376     edrEnsemble,
 377     edrNR
 378 };
 379 //! String corresponding to distance restraint algorithm
 380 extern const char* edisre_names[edrNR + 1];
 381 //! Macro to select the right disre algorithm string
 382 #define EDISRETYPE(e) enum_name(e, edrNR, edisre_names)
 383
 384 //! Distance restraints weighting type
 385 enum
 386 {
 387     edrwConservative,
 388     edrwEqual,
 389     edrwNR
 390 };
 391 //! String corresponding to distance restraint weighting
 392 extern const char* edisreweighting_names[edrwNR + 1];
 393 //! Macro corresponding to dr weighting
 394 #define EDISREWEIGHTING(e) enum_name(e, edrwNR, edisreweighting_names)
 395
 396 //! Combination rule algorithm.
 397 enum
 398 {
 399     eCOMB_NONE,
 400     eCOMB_GEOMETRIC,
 401     eCOMB_ARITHMETIC,
 402     eCOMB_GEOM_SIG_EPS,
 403     eCOMB_NR
 404 };
 405 //! String for combination rule algorithm
 406 extern const char* ecomb_names[eCOMB_NR + 1];
 407 //! Macro to select the comb rule string
 408 #define ECOMBNAME(e) enum_name(e, eCOMB_NR, ecomb_names)
 409
 410 //! Van der Waals potential.
 411 enum
 412 {
 413     eNBF_NONE,
 414     eNBF_LJ,
 415     eNBF_BHAM,
 416     eNBF_NR
 417 };
 418 //! String corresponding to Van der Waals potential
 419 extern const char* enbf_names[eNBF_NR + 1];
 420 //! Macro for correct VdW potential string
 421 #define ENBFNAME(e) enum_name(e, eNBF_NR, enbf_names)
 422
 423 //! Simulated tempering methods.
 424 enum
 425 {
 426     esimtempGEOMETRIC,
 427     esimtempEXPONENTIAL,
 428     esimtempLINEAR,
 429     esimtempNR
 430 };
 431 //! String corresponding to simulated tempering
 432 extern const char* esimtemp_names[esimtempNR + 1];
 433 //! Macro for correct tempering string
 434 #define ESIMTEMP(e) enum_name(e, esimtempNR, esimtemp_names)
 435
 436 /*! \brief Free energy perturbation type
 437  *
 438  * efepNO, there are no evaluations at other states.
 439  * efepYES, treated equivalently to efepSTATIC.
 440  * efepSTATIC, then lambdas do not change during the simulation.
 441  * efepSLOWGROWTH, then the states change monotonically
 442  * throughout the simulation.
 443  * efepEXPANDED, then expanded ensemble simulations are occuring.
 444  */
 445 enum
 446 {
 447     efepNO,
 448     efepYES,
 449     efepSTATIC,
 450     efepSLOWGROWTH,
 451     efepEXPANDED,
 452     efepNR
 453 };
 454 //! String corresponding to FEP type.
 455 extern const char* efep_names[efepNR + 1];
 456 //! Macro corresponding to FEP string.
 457 #define EFEPTYPE(e) enum_name(e, efepNR, efep_names)
 458
 459 //! Free energy pertubation coupling types.
 460 enum
 461 {
 462     efptFEP,
 463     efptMASS,
 464     efptCOUL,
 465     efptVDW,
 466     efptBONDED,
 467     efptRESTRAINT,
 468     efptTEMPERATURE,
 469     efptNR
 470 };
 471 //! String for FEP coupling type
 472 extern const char* efpt_names[efptNR + 1];
 473 //! Long names for FEP coupling type
 474 extern const char* efpt_singular_names[efptNR + 1];
 475
 476 /*! \brief What to print for free energy calculations
 477  *
 478  * Printing the energy to the free energy dhdl file.
 479  * YES is an alias to TOTAL, and
 480  * will be converted in readir, so we never have to account for it in code.
 481  */
 482 enum
 483 {
 484     edHdLPrintEnergyNO,
 485     edHdLPrintEnergyTOTAL,
 486     edHdLPrintEnergyPOTENTIAL,
 487     edHdLPrintEnergyYES,
 488     edHdLPrintEnergyNR
 489 };
 490 //! String corresponding to printing of free energy
 491 extern const char* edHdLPrintEnergy_names[edHdLPrintEnergyNR + 1];
 492
 493 /*! \brief How the lambda weights are calculated
 494  *
 495  * elamstatsMETROPOLIS - using the metropolis criteria
 496  * elamstatsBARKER     - using the Barker critera for transition weights,
 497  *                       also called unoptimized Bennett
 498  * elamstatsMINVAR     - using Barker + minimum variance for weights
 499  * elamstatsWL         - Wang-Landu (using visitation counts)
 500  * elamstatsWWL        - Weighted Wang-Landau (using optimized Gibbs
 501  *                       weighted visitation counts)
 502  */
 503 enum
 504 {
 505     elamstatsNO,
 506     elamstatsMETROPOLIS,
 507     elamstatsBARKER,
 508     elamstatsMINVAR,
 509     elamstatsWL,
 510     elamstatsWWL,
 511     elamstatsNR
 512 };
 513 //! String corresponding to lambda weights
 514 extern const char* elamstats_names[elamstatsNR + 1];
 515 //! Macro telling us whether we use expanded ensemble
 516 #define ELAMSTATS_EXPANDED(e) ((e) > elamstatsNO)
 517 //! Macro telling us whether we use some kind of Wang-Landau
 518 #define EWL(e) ((e) == elamstatsWL || (e) == elamstatsWWL)
 519
 520 /*! \brief How moves in lambda are calculated
 521  *
 522  * elmovemcMETROPOLIS - using the Metropolis criteria, and 50% up and down
 523  * elmovemcBARKER     - using the Barker criteria, and 50% up and down
 524  * elmovemcGIBBS      - computing the transition using the marginalized
 525  *                      probabilities of the lambdas
 526  * elmovemcMETGIBBS   - computing the transition using the metropolized
 527  *                      version of Gibbs (Monte Carlo Strategies in
 528  *                      Scientific computing, Liu, p. 134)
 529  */
 530 enum
 531 {
 532     elmcmoveNO,
 533     elmcmoveMETROPOLIS,
 534     elmcmoveBARKER,
 535     elmcmoveGIBBS,
 536     elmcmoveMETGIBBS,
 537     elmcmoveNR
 538 };
 539 //! String corresponding to lambda moves
 540 extern const char* elmcmove_names[elmcmoveNR + 1];
 541
 542 /*! \brief How we decide whether weights have reached equilibrium
 543  *
 544  * elmceqNO       - never stop, weights keep going
 545  * elmceqYES      - fix the weights from the beginning; no movement
 546  * elmceqWLDELTA  - stop when the WL-delta falls below a certain level
 547  * elmceqNUMATLAM - stop when we have a certain number of samples at
 548  *                  every step
 549  * elmceqSTEPS    - stop when we've run a certain total number of steps
 550  * elmceqSAMPLES  - stop when we've run a certain total number of samples
 551  * elmceqRATIO    - stop when the ratio of samples (lowest to highest)
 552  *                  is sufficiently large
 553  */
 554 enum
 555 {
 556     elmceqNO,
 557     elmceqYES,
 558     elmceqWLDELTA,
 559     elmceqNUMATLAM,
 560     elmceqSTEPS,
 561     elmceqSAMPLES,
 562     elmceqRATIO,
 563     elmceqNR
 564 };
 565 //! String corresponding to equilibrium algorithm
 566 extern const char* elmceq_names[elmceqNR + 1];
 567
 568 /*! \brief separate_dhdl_file selection
 569  *
 570  * NOTE: YES is the first one. Do NOT interpret this one as a gmx_bool
 571  */
 572 enum
 573 {
 574     esepdhdlfileYES,
 575     esepdhdlfileNO,
 576     esepdhdlfileNR
 577 };
 578 //! String corresponding to separate DHDL file selection
 579 extern const char* separate_dhdl_file_names[esepdhdlfileNR + 1];
 580 //! Monster macro for DHDL file selection
 581 #define SEPDHDLFILETYPE(e) enum_name(e, esepdhdlfileNR, separate_dhdl_file_names)
 582
 583 /*! \brief dhdl_derivatives selection \
 584  *
 585  * NOTE: YES is the first one. Do NOT interpret this one as a gmx_bool
 586  */
 587 enum
 588 {
 589     edhdlderivativesYES,
 590     edhdlderivativesNO,
 591     edhdlderivativesNR
 592 };
 593 //! String for DHDL derivatives
 594 extern const char* dhdl_derivatives_names[edhdlderivativesNR + 1];
 595 //! YAMM (Yet another monster macro)
 596 #define DHDLDERIVATIVESTYPE(e) enum_name(e, edhdlderivativesNR, dhdl_derivatives_names)
 597
 598 /*! \brief Solvent model
 599  *
 600  * Distinguishes classical water types with 3 or 4 particles
 601  */
 602 enum
 603 {
 604     esolNO,
 605     esolSPC,
 606     esolTIP4P,
 607     esolNR
 608 };
 609 //! String corresponding to solvent type
 610 extern const char* esol_names[esolNR + 1];
 611 //! Macro lest we print the wrong solvent model string
 612 #define ESOLTYPE(e) enum_name(e, esolNR, esol_names)
 613
 614 //! Dispersion correction.
 615 enum
 616 {
 617     edispcNO,
 618     edispcEnerPres,
 619     edispcEner,
 620     edispcAllEnerPres,
 621     edispcAllEner,
 622     edispcNR
 623 };
 624 //! String corresponding to dispersion corrections
 625 extern const char* edispc_names[edispcNR + 1];
 626 //! Macro for dispcorr string
 627 #define EDISPCORR(e) enum_name(e, edispcNR, edispc_names)
 628
 629 //! Center of mass motion removal algorithm.
 630 enum
 631 {
 632     ecmLINEAR,
 633     ecmANGULAR,
 634     ecmNO,
 635     ecmLINEAR_ACCELERATION_CORRECTION,
 636     ecmNR
 637 };
 638 //! String corresponding to COM removal
 639 extern const char* ecm_names[ecmNR + 1];
 640 //! Macro for COM removal string
 641 #define ECOM(e) enum_name(e, ecmNR, ecm_names)
 642
 643 //! Algorithm for simulated annealing.
 644 enum
 645 {
 646     eannNO,
 647     eannSINGLE,
 648     eannPERIODIC,
 649     eannNR
 650 };
 651 //! String for simulated annealing
 652 extern const char* eann_names[eannNR + 1];
 653 //! And macro for simulated annealing string
 654 #define EANNEAL(e) enum_name(e, eannNR, eann_names)
 655
 656 //! Wall types.
 657 enum
 658 {
 659     ewt93,
 660     ewt104,
 661     ewtTABLE,
 662     ewt126,
 663     ewtNR
 664 };
 665 //! String corresponding to wall type
 666 extern const char* ewt_names[ewtNR + 1];
 667 //! Macro for wall type string
 668 #define EWALLTYPE(e) enum_name(e, ewtNR, ewt_names)
 669
 670 //! Pulling algorithm.
 671 enum
 672 {
 673     epullUMBRELLA,
 674     epullCONSTRAINT,
 675     epullCONST_F,
 676     epullFLATBOTTOM,
 677     epullFLATBOTTOMHIGH,
 678     epullEXTERNAL,
 679     epullNR
 680 };
 681 //! String for pulling algorithm
 682 extern const char* epull_names[epullNR + 1];
 683 //! Macro for pulling string
 684 #define EPULLTYPE(e) enum_name(e, epullNR, epull_names)
 685
 686 //! Control of pull groups
 687 enum
 688 {
 689     epullgDIST,
 690     epullgDIR,
 691     epullgCYL,
 692     epullgDIRPBC,
 693     epullgDIRRELATIVE,
 694     epullgANGLE,
 695     epullgDIHEDRAL,
 696     epullgANGLEAXIS,
 697     epullgNR
 698 };
 699 //! String for pull groups
 700 extern const char* epullg_names[epullgNR + 1];
 701 //! Macro for pull group string
 702 #define EPULLGEOM(e) enum_name(e, epullgNR, epullg_names)
 703
 704 //! Enforced rotation groups.
 705 enum
 706 {
 707     erotgISO,
 708     erotgISOPF,
 709     erotgPM,
 710     erotgPMPF,
 711     erotgRM,
 712     erotgRMPF,
 713     erotgRM2,
 714     erotgRM2PF,
 715     erotgFLEX,
 716     erotgFLEXT,
 717     erotgFLEX2,
 718     erotgFLEX2T,
 719     erotgNR
 720 };
 721 //! Rotation group names
 722 extern const char* erotg_names[erotgNR + 1];
 723 //! Macro for rot group names
 724 #define EROTGEOM(e) enum_name(e, erotgNR, erotg_names)
 725 //! String for rotation group origin names
 726 extern const char* erotg_originnames[erotgNR + 1];
 727 //! Macro for rot group origin names
 728 #define EROTORIGIN(e) enum_name(e, erotgOriginNR, erotg_originnames)
 729
 730 //! Rotation group fitting type
 731 enum
 732 {
 733     erotgFitRMSD,
 734     erotgFitNORM,
 735     erotgFitPOT,
 736     erotgFitNR
 737 };
 738 //! String corresponding to rotation group fitting
 739 extern const char* erotg_fitnames[erotgFitNR + 1];
 740 //! Macro for rot group fit names
 741 #define EROTFIT(e) enum_name(e, erotgFitNR, erotg_fitnames)
 742
 743 /*! \brief Direction along which ion/water swaps happen
 744  *
 745  * Part of "Computational Electrophysiology" (CompEL) setups
 746  */
 747 enum eSwaptype
 748 {
 749     eswapNO,
 750     eswapX,
 751     eswapY,
 752     eswapZ,
 753     eSwapTypesNR
 754 };
 755 //! Names for swapping
 756 extern const char* eSwapTypes_names[eSwapTypesNR + 1];
 757 //! Macro for swapping string
 758 #define ESWAPTYPE(e) enum_name(e, eSwapTypesNR, eSwapTypes_names)
 759
 760 /*! \brief Swap group splitting type
 761  *
 762  * These are just the fixed groups we need for any setup. In t_swap's grp
 763  * entry after that follows the variable number of swap groups.
 764  */
 765 enum
 766 {
 767     eGrpSplit0,
 768     eGrpSplit1,
 769     eGrpSolvent,
 770     eSwapFixedGrpNR
 771 };
 772 //! String for swap group splitting
 773 extern const char* eSwapFixedGrp_names[eSwapFixedGrpNR + 1];
 774
 775 /*! \brief Neighborlist geometry type.
 776  *
 777  * Kernels will compute interactions between two particles,
 778  * 3-center water, 4-center water or coarse-grained beads.
 779  */
 780 enum gmx_nblist_kernel_geometry
 781 {
 782     GMX_NBLIST_GEOMETRY_PARTICLE_PARTICLE,
 783     GMX_NBLIST_GEOMETRY_WATER3_PARTICLE,
 784     GMX_NBLIST_GEOMETRY_WATER3_WATER3,
 785     GMX_NBLIST_GEOMETRY_WATER4_PARTICLE,
 786     GMX_NBLIST_GEOMETRY_WATER4_WATER4,
 787     GMX_NBLIST_GEOMETRY_CG_CG,
 788     GMX_NBLIST_GEOMETRY_NR
 789 };
 790 //! String corresponding to nblist geometry names
 791 extern const char* gmx_nblist_geometry_names[GMX_NBLIST_GEOMETRY_NR + 1];
 792
 793 /*! \brief Types of electrostatics calculations
 794  *
 795  * Types of electrostatics calculations available inside nonbonded kernels.
 796  * Note that these do NOT necessarily correspond to the user selections
 797  * in the MDP file; many interactions for instance map to tabulated kernels.
 798  */
 799 enum gmx_nbkernel_elec
 800 {
 801     GMX_NBKERNEL_ELEC_NONE,
 802     GMX_NBKERNEL_ELEC_COULOMB,
 803     GMX_NBKERNEL_ELEC_REACTIONFIELD,
 804     GMX_NBKERNEL_ELEC_CUBICSPLINETABLE,
 805     GMX_NBKERNEL_ELEC_EWALD,
 806     GMX_NBKERNEL_ELEC_NR
 807 };
 808 //! String corresponding to electrostatics kernels
 809 extern const char* gmx_nbkernel_elec_names[GMX_NBKERNEL_ELEC_NR + 1];
 810
 811 /*! \brief Types of vdw calculations available
 812  *
 813  * Types of vdw calculations available inside nonbonded kernels.
 814  * Note that these do NOT necessarily correspond to the user selections
 815  * in the MDP file; many interactions for instance map to tabulated kernels.
 816  */
 817 enum gmx_nbkernel_vdw
 818 {
 819     GMX_NBKERNEL_VDW_NONE,
 820     GMX_NBKERNEL_VDW_LENNARDJONES,
 821     GMX_NBKERNEL_VDW_BUCKINGHAM,
 822     GMX_NBKERNEL_VDW_CUBICSPLINETABLE,
 823     GMX_NBKERNEL_VDW_LJEWALD,
 824     GMX_NBKERNEL_VDW_NR
 825 };
 826 //! String corresponding to VdW kernels
 827 extern const char* gmx_nbkernel_vdw_names[GMX_NBKERNEL_VDW_NR + 1];
 828
 829 //! \brief Types of interactions inside the neighborlist
 830 enum gmx_nblist_interaction_type
 831 {
 832     GMX_NBLIST_INTERACTION_STANDARD,
 833     GMX_NBLIST_INTERACTION_FREE_ENERGY,
 834     GMX_NBLIST_INTERACTION_NR
 835 };
 836 //! String corresponding to interactions in neighborlist code
 837 extern const char* gmx_nblist_interaction_names[GMX_NBLIST_INTERACTION_NR + 1];
 838
 839 #endif /* GMX_MDTYPES_MD_ENUMS_H */