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