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45 } /* fixes auto-indentation problems */
48 /* note: these enums should correspond to the names in gmxlib/names.c */
51 epbcXYZ, epbcNONE, epbcXY, epbcSCREW, epbcNR
55 etcNO, etcBERENDSEN, etcNOSEHOOVER, etcYES, etcANDERSEN, etcANDERSENMASSIVE, etcVRESCALE, etcNR
56 }; /* yes is an alias for berendsen */
58 #define ETC_ANDERSEN(e) (((e) == etcANDERSENMASSIVE) || ((e) == etcANDERSEN))
61 epcNO, epcBERENDSEN, epcPARRINELLORAHMAN, epcISOTROPIC, epcMTTK, epcNR
62 }; /* isotropic is an alias for berendsen */
64 /* trotter decomposition extended variable parts */
66 etrtNONE, etrtNHC, etrtBAROV, etrtBARONHC, etrtNHC2, etrtBAROV2, etrtBARONHC2,
67 etrtVELOCITY1, etrtVELOCITY2, etrtPOSITION, etrtSKIPALL, etrtNR
70 /* sequenced parts of the trotter decomposition */
72 ettTSEQ0, ettTSEQ1, ettTSEQ2, ettTSEQ3, ettTSEQ4, ettTSEQMAX
76 epctISOTROPIC, epctSEMIISOTROPIC, epctANISOTROPIC,
77 epctSURFACETENSION, epctNR
81 erscNO, erscALL, erscCOM, erscNR
85 ecutsVERLET, ecutsGROUP, ecutsNR
88 /* Coulomb / VdW interaction modifiers.
89 * grompp replaces eintmodPOTSHIFT_VERLET by eintmodPOTSHIFT or eintmodNONE.
90 * Exactcutoff is only used by Reaction-field-zero, and is not user-selectable.
93 eintmodPOTSHIFT_VERLET, eintmodPOTSHIFT, eintmodNONE, eintmodPOTSWITCH, eintmodEXACTCUTOFF, eintmodFORCESWITCH, eintmodNR
97 * eelNOTUSED1 used to be GB, but to enable generalized born with different
98 * forms of electrostatics (RF, switch, etc.) in the future it is now selected
99 * separately (through the implicit_solvent option).
102 eelCUT, eelRF, eelGRF, eelPME, eelEWALD, eelP3M_AD,
103 eelPOISSON, eelSWITCH, eelSHIFT, eelUSER, eelGB_NOTUSED, eelRF_NEC, eelENCADSHIFT,
104 eelPMEUSER, eelPMESWITCH, eelPMEUSERSWITCH, eelRF_ZERO, eelNR
109 eewg3D, eewg3DC, eewgNR
112 #define EEL_RF(e) ((e) == eelRF || (e) == eelGRF || (e) == eelRF_NEC || (e) == eelRF_ZERO )
114 #define EEL_PME(e) ((e) == eelPME || (e) == eelPMESWITCH || (e) == eelPMEUSER || (e) == eelPMEUSERSWITCH || (e) == eelP3M_AD)
115 #define EEL_PME_EWALD(e) (EEL_PME(e) || (e) == eelEWALD)
116 #define EEL_FULL(e) (EEL_PME_EWALD(e) || (e) == eelPOISSON)
118 #define EEL_USER(e) ((e) == eelUSER || (e) == eelPMEUSER || (e) == (eelPMEUSERSWITCH))
121 evdwCUT, evdwSWITCH, evdwSHIFT, evdwUSER, evdwENCADSHIFT,
126 eljpmeGEOM, eljpmeLB, eljpmeNR
129 #define EVDW_PME(e) ((e) == evdwPME)
132 ensGRID, ensSIMPLE, ensNR
135 /* eiVV is normal velocity verlet -- eiVVAK uses 1/2*(KE(t-dt/2)+KE(t+dt/2)) as the kinetic energy, and the half step kinetic
136 energy for temperature control */
139 eiMD, eiSteep, eiCG, eiBD, eiSD2, eiNM, eiLBFGS, eiTPI, eiTPIC, eiSD1, eiVV, eiVVAK, eiNR
141 #define EI_VV(e) ((e) == eiVV || (e) == eiVVAK)
142 #define EI_MD(e) ((e) == eiMD || EI_VV(e))
143 #define EI_SD(e) ((e) == eiSD1 || (e) == eiSD2)
144 #define EI_RANDOM(e) (EI_SD(e) || (e) == eiBD)
145 /*above integrators may not conserve momenta*/
146 #define EI_DYNAMICS(e) (EI_MD(e) || EI_SD(e) || (e) == eiBD)
147 #define EI_ENERGY_MINIMIZATION(e) ((e) == eiSteep || (e) == eiCG || (e) == eiLBFGS)
148 #define EI_TPI(e) ((e) == eiTPI || (e) == eiTPIC)
150 #define EI_STATE_VELOCITY(e) (EI_MD(e) || EI_SD(e))
153 econtLINCS, econtSHAKE, econtNR
157 edrNone, edrSimple, edrEnsemble, edrNR
161 edrwConservative, edrwEqual, edrwNR
164 /* Combination rule things */
166 eCOMB_NONE, eCOMB_GEOMETRIC, eCOMB_ARITHMETIC, eCOMB_GEOM_SIG_EPS, eCOMB_NR
171 eNBF_NONE, eNBF_LJ, eNBF_BHAM, eNBF_NR
174 /* simulated tempering methods */
176 esimtempGEOMETRIC, esimtempEXPONENTIAL, esimtempLINEAR, esimtempNR
180 efepNO, efepYES, efepSTATIC, efepSLOWGROWTH, efepEXPANDED, efepNR
182 /* if efepNO, there are no evaluations at other states.
183 if efepYES, treated equivalently to efepSTATIC.
184 if efepSTATIC, then lambdas do not change during the simulation.
185 if efepSLOWGROWTH, then the states change monotonically throughout the simulation.
186 if efepEXPANDED, then expanded ensemble simulations are occuring.
189 /* FEP coupling types */
191 efptFEP, efptMASS, efptCOUL, efptVDW, efptBONDED, efptRESTRAINT, efptTEMPERATURE, efptNR
194 /* How the lambda weights are calculated:
195 elamstatsMETROPOLIS = using the metropolis criteria
196 elamstatsBARKER = using the Barker critera for transition weights - also called unoptimized Bennett
197 elamstatsMINVAR = using Barker + minimum variance for weights
198 elamstatsWL = Wang-Landu (using visitation counts)
199 elamstatsWWL = Weighted Wang-Landau (using optimized gibbs weighted visitation counts)
202 elamstatsNO, elamstatsMETROPOLIS, elamstatsBARKER, elamstatsMINVAR, elamstatsWL, elamstatsWWL, elamstatsNR
205 #define ELAMSTATS_EXPANDED(e) ((e) > elamstatsNO)
207 #define EWL(e) ((e) == elamstatsWL || (e) == elamstatsWWL)
209 /* How moves in lambda are calculated:
210 elmovemcMETROPOLIS - using the Metropolis criteria, and 50% up and down
211 elmovemcBARKER - using the Barker criteria, and 50% up and down
212 elmovemcGIBBS - computing the transition using the marginalized probabilities of the lambdas
213 elmovemcMETGIBBS - computing the transition using the metropolized version of Gibbs (Monte Carlo Strategies in Scientific computing, Liu, p. 134)
216 elmcmoveNO, elmcmoveMETROPOLIS, elmcmoveBARKER, elmcmoveGIBBS, elmcmoveMETGIBBS, elmcmoveNR
219 /* how we decide whether weights have reached equilibrium
220 elmceqNO - never stop, weights keep going
221 elmceqYES - fix the weights from the beginning; no movement
222 elmceqWLDELTA - stop when the WL-delta falls below a certain level
223 elmceqNUMATLAM - stop when we have a certain number of samples at every step
224 elmceqSTEPS - stop when we've run a certain total number of steps
225 elmceqSAMPLES - stop when we've run a certain total number of samples
226 elmceqRATIO - stop when the ratio of samples (lowest to highest) is sufficiently large
229 elmceqNO, elmceqYES, elmceqWLDELTA, elmceqNUMATLAM, elmceqSTEPS, elmceqSAMPLES, elmceqRATIO, elmceqNR
232 /* separate_dhdl_file selection */
235 /* NOTE: YES is the first one. Do NOT interpret this one as a gmx_bool */
236 esepdhdlfileYES, esepdhdlfileNO, esepdhdlfileNR
239 /* dhdl_derivatives selection */
242 /* NOTE: YES is the first one. Do NOT interpret this one as a gmx_bool */
243 edhdlderivativesYES, edhdlderivativesNO, edhdlderivativesNR
248 esolNO, esolSPC, esolTIP4P, esolNR
251 /* Dispersion correction */
253 edispcNO, edispcEnerPres, edispcEner, edispcAllEnerPres, edispcAllEner, edispcNR
256 /* Center of mass motion selection */
258 ecmLINEAR, ecmANGULAR, ecmNO, ecmNR
261 /* New version of simulated annealing */
263 eannNO, eannSINGLE, eannPERIODIC, eannNR
266 /* Implicit solvent algorithms */
268 eisNO, eisGBSA, eisNR
271 /* Algorithms for calculating GB radii */
273 egbSTILL, egbHCT, egbOBC, egbNR
277 esaAPPROX, esaNO, esaSTILL, esaNR
282 ewt93, ewt104, ewtTABLE, ewt126, ewtNR
287 epullNO, epullUMBRELLA, epullCONSTRAINT, epullCONST_F, epullNR
291 epullgDIST, epullgDIR, epullgCYL, epullgDIRPBC, epullgNR
294 #define PULL_CYL(pull) ((pull)->eGeom == epullgCYL)
296 /* Enforced rotation groups */
298 erotgISO, erotgISOPF,
301 erotgRM2, erotgRM2PF,
302 erotgFLEX, erotgFLEXT,
303 erotgFLEX2, erotgFLEX2T,
308 erotgFitRMSD, erotgFitNORM, erotgFitPOT, erotgFitNR
311 /* Direction along which ion/water swaps happen in "Computational
312 * Electrophysiology" (CompEL) setups */
314 eswapNO, eswapX, eswapY, eswapZ, eSwapTypesNR
319 eQMmethodAM1, eQMmethodPM3, eQMmethodRHF,
320 eQMmethodUHF, eQMmethodDFT, eQMmethodB3LYP, eQMmethodMP2, eQMmethodCASSCF, eQMmethodB3LYPLAN,
321 eQMmethodDIRECT, eQMmethodNR
325 eQMbasisSTO3G, eQMbasisSTO3G2, eQMbasis321G,
326 eQMbasis321Gp, eQMbasis321dGp, eQMbasis621G,
327 eQMbasis631G, eQMbasis631Gp, eQMbasis631dGp,
328 eQMbasis6311G, eQMbasisNR
332 eQMMMschemenormal, eQMMMschemeoniom, eQMMMschemeNR
336 eMultentOptName, eMultentOptNo, eMultentOptLast, eMultentOptNR
339 /* flat-bottom posres geometries */
341 efbposresZERO, efbposresSPHERE, efbposresCYLINDER, efbposresX, efbposresY, efbposresZ,
346 eAdressOff, eAdressConst, eAdressXSplit, eAdressSphere, eAdressNR
350 eAdressICOff, eAdressICThermoForce, eAdressICNR
354 eAdressSITEcom, eAdressSITEcog, eAdressSITEatom, eAdressSITEatomatom, eAdressSITENR
358 /* The interactions contained in a (possibly merged) table
359 * for computing electrostatic, VDW repulsion and/or VDW dispersion
362 enum gmx_table_interaction
364 GMX_TABLE_INTERACTION_ELEC,
365 GMX_TABLE_INTERACTION_VDWREP_VDWDISP,
366 GMX_TABLE_INTERACTION_VDWEXPREP_VDWDISP,
367 GMX_TABLE_INTERACTION_VDWDISP,
368 GMX_TABLE_INTERACTION_ELEC_VDWREP_VDWDISP,
369 GMX_TABLE_INTERACTION_ELEC_VDWEXPREP_VDWDISP,
370 GMX_TABLE_INTERACTION_ELEC_VDWDISP,
371 GMX_TABLE_INTERACTION_NR
374 /* Different formats for table data. Cubic spline tables are typically stored
375 * with the four Y,F,G,H intermediate values (check tables.c for format), which
376 * makes it easy to load with a single 4-way SIMD instruction too.
377 * Linear tables only need one value per table point, or two if both V and F
378 * are calculated. However, with SIMD instructions this makes the loads unaligned,
379 * and in that case we store the data as F, D=F(i+1)-F(i), V, and then a blank value,
380 * which again makes it possible to load as a single instruction.
382 enum gmx_table_format
384 GMX_TABLE_FORMAT_CUBICSPLINE_YFGH,
385 GMX_TABLE_FORMAT_LINEAR_VF,
386 GMX_TABLE_FORMAT_LINEAR_V,
387 GMX_TABLE_FORMAT_LINEAR_F,
388 GMX_TABLE_FORMAT_LINEAR_FDV0,
392 /* Neighborlist geometry type.
393 * Kernels will compute interactions between two particles,
394 * 3-center water, 4-center water or coarse-grained beads.
396 enum gmx_nblist_kernel_geometry
398 GMX_NBLIST_GEOMETRY_PARTICLE_PARTICLE,
399 GMX_NBLIST_GEOMETRY_WATER3_PARTICLE,
400 GMX_NBLIST_GEOMETRY_WATER3_WATER3,
401 GMX_NBLIST_GEOMETRY_WATER4_PARTICLE,
402 GMX_NBLIST_GEOMETRY_WATER4_WATER4,
403 GMX_NBLIST_GEOMETRY_CG_CG,
404 GMX_NBLIST_GEOMETRY_NR
407 /* Types of electrostatics calculations available inside nonbonded kernels.
408 * Note that these do NOT necessarily correspond to the user selections in the MDP file;
409 * many interactions for instance map to tabulated kernels.
411 enum gmx_nbkernel_elec
413 GMX_NBKERNEL_ELEC_NONE,
414 GMX_NBKERNEL_ELEC_COULOMB,
415 GMX_NBKERNEL_ELEC_REACTIONFIELD,
416 GMX_NBKERNEL_ELEC_CUBICSPLINETABLE,
417 GMX_NBKERNEL_ELEC_GENERALIZEDBORN,
418 GMX_NBKERNEL_ELEC_EWALD,
422 /* Types of vdw calculations available inside nonbonded kernels.
423 * Note that these do NOT necessarily correspond to the user selections in the MDP file;
424 * many interactions for instance map to tabulated kernels.
426 enum gmx_nbkernel_vdw
428 GMX_NBKERNEL_VDW_NONE,
429 GMX_NBKERNEL_VDW_LENNARDJONES,
430 GMX_NBKERNEL_VDW_BUCKINGHAM,
431 GMX_NBKERNEL_VDW_CUBICSPLINETABLE,
432 GMX_NBKERNEL_VDW_LJEWALD,
435 /* Types of interactions inside the neighborlist
437 enum gmx_nblist_interaction_type
439 GMX_NBLIST_INTERACTION_STANDARD,
440 GMX_NBLIST_INTERACTION_FREE_ENERGY,
441 GMX_NBLIST_INTERACTION_ADRESS,
442 GMX_NBLIST_INTERACTION_NR
449 #endif /* ENUMS_H_ */