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39 * Declares enumerated types used throughout the code.
41 * \author David van der Spoel <david.vanderspoel@icm.uu.se>
43 * \ingroup module_mdtypes
45 #ifndef GMX_MDTYPES_MD_ENUMS_H
46 #define GMX_MDTYPES_MD_ENUMS_H
48 #include "gromacs/utility/basedefinitions.h"
50 /*! \brief Return a string from a list of strings
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
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"
60 const char *enum_name(int index, int max_index, const char *names[]);
62 //! Boolean strings no or yes
63 extern const char *yesno_names[BOOL_NR+1];
65 //! \brief The two compartments for CompEL setups.
67 eCompA, eCompB, eCompNR
70 /*! \brief The channels that define with their COM the compartment boundaries in CompEL setups.
72 * In principle one could also use modified setups with more than two channels.
75 eChan0, eChan1, eChanNR
78 /*! \brief Temperature coupling type
80 * yes is an alias for berendsen
83 etcNO, etcBERENDSEN, etcNOSEHOOVER, etcYES, etcANDERSEN, etcANDERSENMASSIVE, etcVRESCALE, etcNR
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))
92 /*! \brief Pressure coupling types
94 * isotropic is an alias for berendsen
97 epcNO, epcBERENDSEN, epcPARRINELLORAHMAN, epcISOTROPIC, epcMTTK, epcNR
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)
104 //! Flat-bottom posres geometries
106 efbposresZERO, efbposresSPHERE, efbposresCYLINDER, efbposresX, efbposresY, efbposresZ,
107 efbposresCYLINDERX, efbposresCYLINDERY, efbposresCYLINDERZ, efbposresNR
110 //! Relative coordinate scaling type for position restraints.
112 erscNO, erscALL, erscCOM, erscNR
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)
119 //! Trotter decomposition extended variable parts.
121 etrtNONE, etrtNHC, etrtBAROV, etrtBARONHC, etrtNHC2, etrtBAROV2, etrtBARONHC2,
122 etrtVELOCITY1, etrtVELOCITY2, etrtPOSITION, etrtSKIPALL, etrtNR
125 //! Sequenced parts of the trotter decomposition.
127 ettTSEQ0, ettTSEQ1, ettTSEQ2, ettTSEQ3, ettTSEQ4, ettTSEQMAX
130 //! Pressure coupling type
132 epctISOTROPIC, epctSEMIISOTROPIC, epctANISOTROPIC,
133 epctSURFACETENSION, epctNR
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)
140 //! \\brief Cutoff scheme
142 ecutsVERLET, ecutsGROUP, ecutsNR
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)
149 /*! \brief Coulomb / VdW interaction modifiers.
151 * grompp replaces eintmodPOTSHIFT_VERLET_UNSUPPORTED by eintmodPOTSHIFT.
152 * Exactcutoff is only used by Reaction-field-zero, and is not user-selectable.
155 eintmodPOTSHIFT_VERLET_UNSUPPORTED, eintmodPOTSHIFT, eintmodNONE, eintmodPOTSWITCH, eintmodEXACTCUTOFF, eintmodFORCESWITCH, eintmodNR
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)
162 /*! \brief Cut-off treatment for Coulomb */
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
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)
175 eewg3D, eewg3DC, eewgNR
177 //! String corresponding to Ewald geometry
178 extern const char *eewg_names[eewgNR+1];
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 )
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))
192 //! Van der Waals interaction treatment
194 evdwCUT, evdwSWITCH, evdwSHIFT, evdwUSER, evdwENCADSHIFT,
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)
202 //! Type of long-range VdW treatment of combination rules
204 eljpmeGEOM, eljpmeLB, eljpmeNR
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)
211 //! Macro to tell us whether we use LJPME
212 #define EVDW_PME(e) ((e) == evdwPME)
214 //! Neighborsearching algorithm
216 ensGRID, ensSIMPLE, ensNR
218 //! String corresponding to neighborsearching
219 extern const char *ens_names[ensNR+1];
220 //! Macro for correct NS algorithm
221 #define ENS(e) enum_name(e, ensNR, ens_names)
223 /*! \brief Integrator algorithm
225 * eiSD2 has been removed, but we keep a renamed enum entry,
226 * so we can refuse to do MD with such .tpr files.
227 * eiVV is normal velocity verlet
228 * eiVVAK uses 1/2*(KE(t-dt/2)+KE(t+dt/2)) as the kinetic energy,
229 * and the half step kinetic energy for temperature control
232 eiMD, eiSteep, eiCG, eiBD, eiSD2_REMOVED, eiNM, eiLBFGS, eiTPI, eiTPIC, eiSD1, eiVV, eiVVAK, eiMimic, eiNR
234 //! Name of the integrator algorithm
235 extern const char *ei_names[eiNR+1];
236 //! Macro returning integrator string
237 #define EI(e) enum_name(e, eiNR, ei_names)
238 //! Do we use MiMiC QM/MM?
239 #define EI_MIMIC(e) ((e) == eiMimic)
240 //! Do we use velocity Verlet
241 #define EI_VV(e) ((e) == eiVV || (e) == eiVVAK)
242 //! Do we use molecular dynamics
243 #define EI_MD(e) ((e) == eiMD || EI_VV(e) || EI_MIMIC(e))
244 //! Do we use stochastic dynamics
245 #define EI_SD(e) ((e) == eiSD1)
246 //! Do we use any stochastic integrator
247 #define EI_RANDOM(e) (EI_SD(e) || (e) == eiBD)
248 /*above integrators may not conserve momenta*/
249 //! Do we use any type of dynamics
250 #define EI_DYNAMICS(e) (EI_MD(e) || EI_RANDOM(e))
251 //! Or do we use minimization
252 #define EI_ENERGY_MINIMIZATION(e) ((e) == eiSteep || (e) == eiCG || (e) == eiLBFGS)
253 //! Do we apply test particle insertion
254 #define EI_TPI(e) ((e) == eiTPI || (e) == eiTPIC)
255 //! Do we deal with particle velocities
256 #define EI_STATE_VELOCITY(e) (EI_MD(e) || EI_SD(e))
258 //! Constraint algorithm
260 econtLINCS, econtSHAKE, econtNR
262 //! String corresponding to constraint algorithm
263 extern const char *econstr_names[econtNR+1];
264 //! Macro to select the correct string
265 #define ECONSTRTYPE(e) enum_name(e, econtNR, econstr_names)
267 //! Distance restraint refinement algorithm
269 edrNone, edrSimple, edrEnsemble, edrNR
271 //! String corresponding to distance restraint algorithm
272 extern const char *edisre_names[edrNR+1];
273 //! Macro to select the right disre algorithm string
274 #define EDISRETYPE(e) enum_name(e, edrNR, edisre_names)
276 //! Distance restraints weighting type
278 edrwConservative, edrwEqual, edrwNR
280 //! String corresponding to distance restraint weighting
281 extern const char *edisreweighting_names[edrwNR+1];
282 //! Macro corresponding to dr weighting
283 #define EDISREWEIGHTING(e) enum_name(e, edrwNR, edisreweighting_names)
285 //! Combination rule algorithm.
287 eCOMB_NONE, eCOMB_GEOMETRIC, eCOMB_ARITHMETIC, eCOMB_GEOM_SIG_EPS, eCOMB_NR
289 //! String for combination rule algorithm
290 extern const char *ecomb_names[eCOMB_NR+1];
291 //! Macro to select the comb rule string
292 #define ECOMBNAME(e) enum_name(e, eCOMB_NR, ecomb_names)
294 //! Van der Waals potential.
296 eNBF_NONE, eNBF_LJ, eNBF_BHAM, eNBF_NR
298 //! String corresponding to Van der Waals potential
299 extern const char *enbf_names[eNBF_NR+1];
300 //! Macro for correct VdW potential string
301 #define ENBFNAME(e) enum_name(e, eNBF_NR, enbf_names)
303 //! Simulated tempering methods.
305 esimtempGEOMETRIC, esimtempEXPONENTIAL, esimtempLINEAR, esimtempNR
307 //! String corresponding to simulated tempering
308 extern const char *esimtemp_names[esimtempNR+1];
309 //! Macro for correct tempering string
310 #define ESIMTEMP(e) enum_name(e, esimtempNR, esimtemp_names)
312 /*! \brief Free energy perturbation type
314 * efepNO, there are no evaluations at other states.
315 * efepYES, treated equivalently to efepSTATIC.
316 * efepSTATIC, then lambdas do not change during the simulation.
317 * efepSLOWGROWTH, then the states change monotonically
318 * throughout the simulation.
319 * efepEXPANDED, then expanded ensemble simulations are occuring.
322 efepNO, efepYES, efepSTATIC, efepSLOWGROWTH, efepEXPANDED, efepNR
324 //! String corresponding to FEP type.
325 extern const char *efep_names[efepNR+1];
326 //! Macro corresponding to FEP string.
327 #define EFEPTYPE(e) enum_name(e, efepNR, efep_names)
329 //! Free energy pertubation coupling types.
331 efptFEP, efptMASS, efptCOUL, efptVDW, efptBONDED, efptRESTRAINT, efptTEMPERATURE, efptNR
333 //! String for FEP coupling type
334 extern const char *efpt_names[efptNR+1];
335 //! Long names for FEP coupling type
336 extern const char *efpt_singular_names[efptNR+1];
338 /*! \brief What to print for free energy calculations
340 * Printing the energy to the free energy dhdl file.
341 * YES is an alias to TOTAL, and
342 * will be converted in readir, so we never have to account for it in code.
345 edHdLPrintEnergyNO, edHdLPrintEnergyTOTAL, edHdLPrintEnergyPOTENTIAL, edHdLPrintEnergyYES, edHdLPrintEnergyNR
347 //! String corresponding to printing of free energy
348 extern const char *edHdLPrintEnergy_names[edHdLPrintEnergyNR+1];
350 /*! \brief How the lambda weights are calculated
352 * elamstatsMETROPOLIS - using the metropolis criteria
353 * elamstatsBARKER - using the Barker critera for transition weights,
354 * also called unoptimized Bennett
355 * elamstatsMINVAR - using Barker + minimum variance for weights
356 * elamstatsWL - Wang-Landu (using visitation counts)
357 * elamstatsWWL - Weighted Wang-Landau (using optimized Gibbs
358 * weighted visitation counts)
361 elamstatsNO, elamstatsMETROPOLIS, elamstatsBARKER, elamstatsMINVAR, elamstatsWL, elamstatsWWL, elamstatsNR
363 //! String corresponding to lambda weights
364 extern const char *elamstats_names[elamstatsNR+1];
365 //! Macro telling us whether we use expanded ensemble
366 #define ELAMSTATS_EXPANDED(e) ((e) > elamstatsNO)
367 //! Macro telling us whether we use some kind of Wang-Landau
368 #define EWL(e) ((e) == elamstatsWL || (e) == elamstatsWWL)
370 /*! \brief How moves in lambda are calculated
372 * elmovemcMETROPOLIS - using the Metropolis criteria, and 50% up and down
373 * elmovemcBARKER - using the Barker criteria, and 50% up and down
374 * elmovemcGIBBS - computing the transition using the marginalized
375 * probabilities of the lambdas
376 * elmovemcMETGIBBS - computing the transition using the metropolized
377 * version of Gibbs (Monte Carlo Strategies in
378 * Scientific computing, Liu, p. 134)
381 elmcmoveNO, elmcmoveMETROPOLIS, elmcmoveBARKER, elmcmoveGIBBS, elmcmoveMETGIBBS, elmcmoveNR
383 //! String corresponding to lambda moves
384 extern const char *elmcmove_names[elmcmoveNR+1];
386 /*! \brief How we decide whether weights have reached equilibrium
388 * elmceqNO - never stop, weights keep going
389 * elmceqYES - fix the weights from the beginning; no movement
390 * elmceqWLDELTA - stop when the WL-delta falls below a certain level
391 * elmceqNUMATLAM - stop when we have a certain number of samples at
393 * elmceqSTEPS - stop when we've run a certain total number of steps
394 * elmceqSAMPLES - stop when we've run a certain total number of samples
395 * elmceqRATIO - stop when the ratio of samples (lowest to highest)
396 * is sufficiently large
399 elmceqNO, elmceqYES, elmceqWLDELTA, elmceqNUMATLAM, elmceqSTEPS, elmceqSAMPLES, elmceqRATIO, elmceqNR
401 //! String corresponding to equilibrium algorithm
402 extern const char *elmceq_names[elmceqNR+1];
404 /*! \brief separate_dhdl_file selection
406 * NOTE: YES is the first one. Do NOT interpret this one as a gmx_bool
410 esepdhdlfileYES, esepdhdlfileNO, esepdhdlfileNR
412 //! String corresponding to separate DHDL file selection
413 extern const char *separate_dhdl_file_names[esepdhdlfileNR+1];
414 //! Monster macro for DHDL file selection
415 #define SEPDHDLFILETYPE(e) enum_name(e, esepdhdlfileNR, separate_dhdl_file_names)
417 /*! \brief dhdl_derivatives selection \
419 * NOTE: YES is the first one. Do NOT interpret this one as a gmx_bool
423 edhdlderivativesYES, edhdlderivativesNO, edhdlderivativesNR
425 //! String for DHDL derivatives
426 extern const char *dhdl_derivatives_names[edhdlderivativesNR+1];
427 //! YAMM (Yet another monster macro)
428 #define DHDLDERIVATIVESTYPE(e) enum_name(e, edhdlderivativesNR, dhdl_derivatives_names)
430 /*! \brief Solvent model
432 * Distinguishes classical water types with 3 or 4 particles
435 esolNO, esolSPC, esolTIP4P, esolNR
437 //! String corresponding to solvent type
438 extern const char *esol_names[esolNR+1];
439 //! Macro lest we print the wrong solvent model string
440 #define ESOLTYPE(e) enum_name(e, esolNR, esol_names)
442 //! Dispersion correction.
444 edispcNO, edispcEnerPres, edispcEner, edispcAllEnerPres, edispcAllEner, edispcNR
446 //! String corresponding to dispersion corrections
447 extern const char *edispc_names[edispcNR+1];
448 //! Macro for dispcorr string
449 #define EDISPCORR(e) enum_name(e, edispcNR, edispc_names)
451 //! Center of mass motion removal algorithm.
453 ecmLINEAR, ecmANGULAR, ecmNO, ecmLINEAR_ACCELERATION_CORRECTION, ecmNR
455 //! String corresponding to COM removal
456 extern const char *ecm_names[ecmNR+1];
457 //! Macro for COM removal string
458 #define ECOM(e) enum_name(e, ecmNR, ecm_names)
460 //! Algorithm for simulated annealing.
462 eannNO, eannSINGLE, eannPERIODIC, eannNR
464 //! String for simulated annealing
465 extern const char *eann_names[eannNR+1];
466 //! And macro for simulated annealing string
467 #define EANNEAL(e) enum_name(e, eannNR, eann_names)
471 ewt93, ewt104, ewtTABLE, ewt126, ewtNR
473 //! String corresponding to wall type
474 extern const char *ewt_names[ewtNR+1];
475 //! Macro for wall type string
476 #define EWALLTYPE(e) enum_name(e, ewtNR, ewt_names)
478 //! Pulling algorithm.
480 epullUMBRELLA, epullCONSTRAINT, epullCONST_F, epullFLATBOTTOM, epullFLATBOTTOMHIGH, epullEXTERNAL, epullNR
482 //! String for pulling algorithm
483 extern const char *epull_names[epullNR+1];
484 //! Macro for pulling string
485 #define EPULLTYPE(e) enum_name(e, epullNR, epull_names)
487 //! Control of pull groups
489 epullgDIST, epullgDIR, epullgCYL, epullgDIRPBC, epullgDIRRELATIVE, epullgANGLE, epullgDIHEDRAL, epullgANGLEAXIS, epullgNR
491 //! String for pull groups
492 extern const char *epullg_names[epullgNR+1];
493 //! Macro for pull group string
494 #define EPULLGEOM(e) enum_name(e, epullgNR, epullg_names)
496 //! Enforced rotation groups.
498 erotgISO, erotgISOPF,
501 erotgRM2, erotgRM2PF,
502 erotgFLEX, erotgFLEXT,
503 erotgFLEX2, erotgFLEX2T,
506 //! Rotation group names
507 extern const char *erotg_names[erotgNR+1];
508 //! Macro for rot group names
509 #define EROTGEOM(e) enum_name(e, erotgNR, erotg_names)
510 //! String for rotation group origin names
511 extern const char *erotg_originnames[erotgNR+1];
512 //! Macro for rot group origin names
513 #define EROTORIGIN(e) enum_name(e, erotgOriginNR, erotg_originnames)
515 //! Rotation group fitting type
517 erotgFitRMSD, erotgFitNORM, erotgFitPOT, erotgFitNR
519 //! String corresponding to rotation group fitting
520 extern const char *erotg_fitnames[erotgFitNR+1];
521 //! Macro for rot group fit names
522 #define EROTFIT(e) enum_name(e, erotgFitNR, erotg_fitnames)
524 /*! \brief Direction along which ion/water swaps happen
526 * Part of "Computational Electrophysiology" (CompEL) setups
529 eswapNO, eswapX, eswapY, eswapZ, eSwapTypesNR
531 //! Names for swapping
532 extern const char *eSwapTypes_names[eSwapTypesNR+1];
533 //! Macro for swapping string
534 #define ESWAPTYPE(e) enum_name(e, eSwapTypesNR, eSwapTypes_names)
536 /*! \brief Swap group splitting type
538 * These are just the fixed groups we need for any setup. In t_swap's grp
539 * entry after that follows the variable number of swap groups.
542 eGrpSplit0, eGrpSplit1, eGrpSolvent, eSwapFixedGrpNR
544 //! String for swap group splitting
545 extern const char *eSwapFixedGrp_names[eSwapFixedGrpNR+1];
549 eQMmethodAM1, eQMmethodPM3, eQMmethodRHF,
550 eQMmethodUHF, eQMmethodDFT, eQMmethodB3LYP, eQMmethodMP2, eQMmethodCASSCF, eQMmethodB3LYPLAN,
551 eQMmethodDIRECT, eQMmethodNR
553 //! String corresponding to QMMM methods
554 extern const char *eQMmethod_names[eQMmethodNR+1];
555 //! Macro to pick QMMM method name
556 #define EQMMETHOD(e) enum_name(e, eQMmethodNR, eQMmethod_names)
558 //! QMMM basis function for QM part
560 eQMbasisSTO3G, eQMbasisSTO3G2, eQMbasis321G,
561 eQMbasis321Gp, eQMbasis321dGp, eQMbasis621G,
562 eQMbasis631G, eQMbasis631Gp, eQMbasis631dGp,
563 eQMbasis6311G, eQMbasisNR
565 //! Name for QMMM basis function
566 extern const char *eQMbasis_names[eQMbasisNR+1];
567 //! Macro to pick right basis function string
568 #define EQMBASIS(e) enum_name(e, eQMbasisNR, eQMbasis_names)
572 eQMMMschemenormal, eQMMMschemeoniom, eQMMMschemeNR
574 //! QMMMM scheme names
575 extern const char *eQMMMscheme_names[eQMMMschemeNR+1];
576 //! Macro to pick QMMMM scheme name
577 #define EQMMMSCHEME(e) enum_name(e, eQMMMschemeNR, eQMMMscheme_names)
579 /*! \brief Neighborlist geometry type.
581 * Kernels will compute interactions between two particles,
582 * 3-center water, 4-center water or coarse-grained beads.
584 enum gmx_nblist_kernel_geometry
586 GMX_NBLIST_GEOMETRY_PARTICLE_PARTICLE,
587 GMX_NBLIST_GEOMETRY_WATER3_PARTICLE,
588 GMX_NBLIST_GEOMETRY_WATER3_WATER3,
589 GMX_NBLIST_GEOMETRY_WATER4_PARTICLE,
590 GMX_NBLIST_GEOMETRY_WATER4_WATER4,
591 GMX_NBLIST_GEOMETRY_CG_CG,
592 GMX_NBLIST_GEOMETRY_NR
594 //! String corresponding to nblist geometry names
595 extern const char *gmx_nblist_geometry_names[GMX_NBLIST_GEOMETRY_NR+1];
597 /*! \brief Types of electrostatics calculations
599 * Types of electrostatics calculations available inside nonbonded kernels.
600 * Note that these do NOT necessarily correspond to the user selections
601 * in the MDP file; many interactions for instance map to tabulated kernels.
603 enum gmx_nbkernel_elec
605 GMX_NBKERNEL_ELEC_NONE,
606 GMX_NBKERNEL_ELEC_COULOMB,
607 GMX_NBKERNEL_ELEC_REACTIONFIELD,
608 GMX_NBKERNEL_ELEC_CUBICSPLINETABLE,
609 GMX_NBKERNEL_ELEC_EWALD,
612 //! String corresponding to electrostatics kernels
613 extern const char *gmx_nbkernel_elec_names[GMX_NBKERNEL_ELEC_NR+1];
615 /*! \brief Types of vdw calculations available
617 * Types of vdw calculations available inside nonbonded kernels.
618 * Note that these do NOT necessarily correspond to the user selections
619 * in the MDP file; many interactions for instance map to tabulated kernels.
621 enum gmx_nbkernel_vdw
623 GMX_NBKERNEL_VDW_NONE,
624 GMX_NBKERNEL_VDW_LENNARDJONES,
625 GMX_NBKERNEL_VDW_BUCKINGHAM,
626 GMX_NBKERNEL_VDW_CUBICSPLINETABLE,
627 GMX_NBKERNEL_VDW_LJEWALD,
630 //! String corresponding to VdW kernels
631 extern const char *gmx_nbkernel_vdw_names[GMX_NBKERNEL_VDW_NR+1];
633 //! \brief Types of interactions inside the neighborlist
634 enum gmx_nblist_interaction_type
636 GMX_NBLIST_INTERACTION_STANDARD,
637 GMX_NBLIST_INTERACTION_FREE_ENERGY,
638 GMX_NBLIST_INTERACTION_NR
640 //! String corresponding to interactions in neighborlist code
641 extern const char *gmx_nblist_interaction_names[GMX_NBLIST_INTERACTION_NR+1];
644 //! \brief QM/MM mode
645 enum struct GmxQmmmMode {
649 #endif /* GMX_MDTYPES_MD_ENUMS_H */