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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     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 */
840