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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 /* Printing the energy to the free energy dhdl file. YES is an alias to TOTAL, and
195 * will be converted in readir, so we never have to account for it in code.
198 edHdLPrintEnergyNO, edHdLPrintEnergyTOTAL, edHdLPrintEnergyPOTENTIAL, edHdLPrintEnergyYES, edHdLPrintEnergyNR
201 /* How the lambda weights are calculated:
202 elamstatsMETROPOLIS = using the metropolis criteria
203 elamstatsBARKER = using the Barker critera for transition weights - also called unoptimized Bennett
204 elamstatsMINVAR = using Barker + minimum variance for weights
205 elamstatsWL = Wang-Landu (using visitation counts)
206 elamstatsWWL = Weighted Wang-Landau (using optimized gibbs weighted visitation counts)
209 elamstatsNO, elamstatsMETROPOLIS, elamstatsBARKER, elamstatsMINVAR, elamstatsWL, elamstatsWWL, elamstatsNR
212 #define ELAMSTATS_EXPANDED(e) ((e) > elamstatsNO)
214 #define EWL(e) ((e) == elamstatsWL || (e) == elamstatsWWL)
216 /* How moves in lambda are calculated:
217 elmovemcMETROPOLIS - using the Metropolis criteria, and 50% up and down
218 elmovemcBARKER - using the Barker criteria, and 50% up and down
219 elmovemcGIBBS - computing the transition using the marginalized probabilities of the lambdas
220 elmovemcMETGIBBS - computing the transition using the metropolized version of Gibbs (Monte Carlo Strategies in Scientific computing, Liu, p. 134)
223 elmcmoveNO, elmcmoveMETROPOLIS, elmcmoveBARKER, elmcmoveGIBBS, elmcmoveMETGIBBS, elmcmoveNR
226 /* how we decide whether weights have reached equilibrium
227 elmceqNO - never stop, weights keep going
228 elmceqYES - fix the weights from the beginning; no movement
229 elmceqWLDELTA - stop when the WL-delta falls below a certain level
230 elmceqNUMATLAM - stop when we have a certain number of samples at every step
231 elmceqSTEPS - stop when we've run a certain total number of steps
232 elmceqSAMPLES - stop when we've run a certain total number of samples
233 elmceqRATIO - stop when the ratio of samples (lowest to highest) is sufficiently large
236 elmceqNO, elmceqYES, elmceqWLDELTA, elmceqNUMATLAM, elmceqSTEPS, elmceqSAMPLES, elmceqRATIO, elmceqNR
239 /* separate_dhdl_file selection */
242 /* NOTE: YES is the first one. Do NOT interpret this one as a gmx_bool */
243 esepdhdlfileYES, esepdhdlfileNO, esepdhdlfileNR
246 /* dhdl_derivatives selection */
249 /* NOTE: YES is the first one. Do NOT interpret this one as a gmx_bool */
250 edhdlderivativesYES, edhdlderivativesNO, edhdlderivativesNR
255 esolNO, esolSPC, esolTIP4P, esolNR
258 /* Dispersion correction */
260 edispcNO, edispcEnerPres, edispcEner, edispcAllEnerPres, edispcAllEner, edispcNR
263 /* Center of mass motion selection */
265 ecmLINEAR, ecmANGULAR, ecmNO, ecmNR
268 /* New version of simulated annealing */
270 eannNO, eannSINGLE, eannPERIODIC, eannNR
273 /* Implicit solvent algorithms */
275 eisNO, eisGBSA, eisNR
278 /* Algorithms for calculating GB radii */
280 egbSTILL, egbHCT, egbOBC, egbNR
284 esaAPPROX, esaNO, esaSTILL, esaNR
289 ewt93, ewt104, ewtTABLE, ewt126, ewtNR
294 epullNO, epullUMBRELLA, epullCONSTRAINT, epullCONST_F, epullNR
298 epullgDIST, epullgDIR, epullgCYL, epullgDIRPBC, epullgNR
301 #define PULL_CYL(pull) ((pull)->eGeom == epullgCYL)
303 /* Enforced rotation groups */
305 erotgISO, erotgISOPF,
308 erotgRM2, erotgRM2PF,
309 erotgFLEX, erotgFLEXT,
310 erotgFLEX2, erotgFLEX2T,
315 erotgFitRMSD, erotgFitNORM, erotgFitPOT, erotgFitNR
318 /* Direction along which ion/water swaps happen in "Computational
319 * Electrophysiology" (CompEL) setups */
321 eswapNO, eswapX, eswapY, eswapZ, eSwapTypesNR
326 eQMmethodAM1, eQMmethodPM3, eQMmethodRHF,
327 eQMmethodUHF, eQMmethodDFT, eQMmethodB3LYP, eQMmethodMP2, eQMmethodCASSCF, eQMmethodB3LYPLAN,
328 eQMmethodDIRECT, eQMmethodNR
332 eQMbasisSTO3G, eQMbasisSTO3G2, eQMbasis321G,
333 eQMbasis321Gp, eQMbasis321dGp, eQMbasis621G,
334 eQMbasis631G, eQMbasis631Gp, eQMbasis631dGp,
335 eQMbasis6311G, eQMbasisNR
339 eQMMMschemenormal, eQMMMschemeoniom, eQMMMschemeNR
343 eMultentOptName, eMultentOptNo, eMultentOptLast, eMultentOptNR
346 /* flat-bottom posres geometries */
348 efbposresZERO, efbposresSPHERE, efbposresCYLINDER, efbposresX, efbposresY, efbposresZ,
353 eAdressOff, eAdressConst, eAdressXSplit, eAdressSphere, eAdressNR
357 eAdressICOff, eAdressICThermoForce, eAdressICNR
361 eAdressSITEcom, eAdressSITEcog, eAdressSITEatom, eAdressSITEatomatom, eAdressSITENR
365 /* The interactions contained in a (possibly merged) table
366 * for computing electrostatic, VDW repulsion and/or VDW dispersion
369 enum gmx_table_interaction
371 GMX_TABLE_INTERACTION_ELEC,
372 GMX_TABLE_INTERACTION_VDWREP_VDWDISP,
373 GMX_TABLE_INTERACTION_VDWEXPREP_VDWDISP,
374 GMX_TABLE_INTERACTION_VDWDISP,
375 GMX_TABLE_INTERACTION_ELEC_VDWREP_VDWDISP,
376 GMX_TABLE_INTERACTION_ELEC_VDWEXPREP_VDWDISP,
377 GMX_TABLE_INTERACTION_ELEC_VDWDISP,
378 GMX_TABLE_INTERACTION_NR
381 /* Different formats for table data. Cubic spline tables are typically stored
382 * with the four Y,F,G,H intermediate values (check tables.c for format), which
383 * makes it easy to load with a single 4-way SIMD instruction too.
384 * Linear tables only need one value per table point, or two if both V and F
385 * are calculated. However, with SIMD instructions this makes the loads unaligned,
386 * and in that case we store the data as F, D=F(i+1)-F(i), V, and then a blank value,
387 * which again makes it possible to load as a single instruction.
389 enum gmx_table_format
391 GMX_TABLE_FORMAT_CUBICSPLINE_YFGH,
392 GMX_TABLE_FORMAT_LINEAR_VF,
393 GMX_TABLE_FORMAT_LINEAR_V,
394 GMX_TABLE_FORMAT_LINEAR_F,
395 GMX_TABLE_FORMAT_LINEAR_FDV0,
399 /* Neighborlist geometry type.
400 * Kernels will compute interactions between two particles,
401 * 3-center water, 4-center water or coarse-grained beads.
403 enum gmx_nblist_kernel_geometry
405 GMX_NBLIST_GEOMETRY_PARTICLE_PARTICLE,
406 GMX_NBLIST_GEOMETRY_WATER3_PARTICLE,
407 GMX_NBLIST_GEOMETRY_WATER3_WATER3,
408 GMX_NBLIST_GEOMETRY_WATER4_PARTICLE,
409 GMX_NBLIST_GEOMETRY_WATER4_WATER4,
410 GMX_NBLIST_GEOMETRY_CG_CG,
411 GMX_NBLIST_GEOMETRY_NR
414 /* Types of electrostatics calculations available inside nonbonded kernels.
415 * Note that these do NOT necessarily correspond to the user selections in the MDP file;
416 * many interactions for instance map to tabulated kernels.
418 enum gmx_nbkernel_elec
420 GMX_NBKERNEL_ELEC_NONE,
421 GMX_NBKERNEL_ELEC_COULOMB,
422 GMX_NBKERNEL_ELEC_REACTIONFIELD,
423 GMX_NBKERNEL_ELEC_CUBICSPLINETABLE,
424 GMX_NBKERNEL_ELEC_GENERALIZEDBORN,
425 GMX_NBKERNEL_ELEC_EWALD,
429 /* Types of vdw calculations available inside nonbonded kernels.
430 * Note that these do NOT necessarily correspond to the user selections in the MDP file;
431 * many interactions for instance map to tabulated kernels.
433 enum gmx_nbkernel_vdw
435 GMX_NBKERNEL_VDW_NONE,
436 GMX_NBKERNEL_VDW_LENNARDJONES,
437 GMX_NBKERNEL_VDW_BUCKINGHAM,
438 GMX_NBKERNEL_VDW_CUBICSPLINETABLE,
439 GMX_NBKERNEL_VDW_LJEWALD,
442 /* Types of interactions inside the neighborlist
444 enum gmx_nblist_interaction_type
446 GMX_NBLIST_INTERACTION_STANDARD,
447 GMX_NBLIST_INTERACTION_FREE_ENERGY,
448 GMX_NBLIST_INTERACTION_ADRESS,
449 GMX_NBLIST_INTERACTION_NR
456 #endif /* ENUMS_H_ */