include/types/enums.h

   1 /*
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   3  *
   4  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
   5  * Copyright (c) 2001-2004, The GROMACS development team,
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  38
  39 #ifndef ENUMS_H_
  40 #define ENUMS_H_
  41
  42 #ifdef __cplusplus
  43 extern "C" {
  44 #endif
  45 #if 0
  46 } /* fixes auto-indentation problems */
  47 #endif
  48
  49 /* note: these enums should correspond to the names in gmxlib/names.c */
  50
  51 enum {
  52     epbcXYZ, epbcNONE, epbcXY, epbcSCREW, epbcNR
  53 };
  54
  55 enum {
  56     etcNO, etcBERENDSEN, etcNOSEHOOVER, etcYES, etcANDERSEN, etcANDERSENMASSIVE, etcVRESCALE, etcNR
  57 }; /* yes is an alias for berendsen */
  58
  59 #define ETC_ANDERSEN(e) (((e) == etcANDERSENMASSIVE) || ((e) == etcANDERSEN))
  60
  61 enum {
  62     epcNO, epcBERENDSEN, epcPARRINELLORAHMAN, epcISOTROPIC, epcMTTK, epcNR
  63 }; /* isotropic is an alias for berendsen */
  64
  65 /* trotter decomposition extended variable parts */
  66 enum {
  67     etrtNONE, etrtNHC, etrtBAROV, etrtBARONHC, etrtNHC2, etrtBAROV2, etrtBARONHC2,
  68     etrtVELOCITY1, etrtVELOCITY2, etrtPOSITION, etrtSKIPALL, etrtNR
  69 };
  70
  71 /* sequenced parts of the trotter decomposition */
  72 enum {
  73     ettTSEQ0,  ettTSEQ1,  ettTSEQ2,  ettTSEQ3,  ettTSEQ4, ettTSEQMAX
  74 };
  75
  76 enum {
  77     epctISOTROPIC, epctSEMIISOTROPIC, epctANISOTROPIC,
  78     epctSURFACETENSION, epctNR
  79 };
  80
  81 enum {
  82     erscNO, erscALL, erscCOM, erscNR
  83 };
  84
  85 enum {
  86     ecutsGROUP, ecutsVERLET, ecutsNR
  87 };
  88
  89 /* Coulomb / VdW interaction modifiers.
  90  * grompp replaces eintmodPOTSHIFT_VERLET by eintmodPOTSHIFT or eintmodNONE.
  91  * Exactcutoff is only used by Reaction-field-zero, and is not user-selectable.
  92  */
  93 enum eintmod {
  94     eintmodPOTSHIFT_VERLET, eintmodPOTSHIFT, eintmodNONE, eintmodPOTSWITCH, eintmodEXACTCUTOFF, eintmodNR
  95 };
  96
  97 /*
  98  * eelNOTUSED1 used to be GB, but to enable generalized born with different
  99  * forms of electrostatics (RF, switch, etc.) in the future it is now selected
 100  * separately (through the implicit_solvent option).
 101  */
 102 enum {
 103     eelCUT,     eelRF,     eelGRF,   eelPME,  eelEWALD,  eelP3M_AD,
 104     eelPOISSON, eelSWITCH, eelSHIFT, eelUSER, eelGB_NOTUSED, eelRF_NEC, eelENCADSHIFT,
 105     eelPMEUSER, eelPMESWITCH, eelPMEUSERSWITCH, eelRF_ZERO, eelNR
 106 };
 107
 108 /* Ewald geometry */
 109 enum {
 110     eewg3D, eewg3DC, eewgNR
 111 };
 112
 113 #define EEL_RF(e) ((e) == eelRF || (e) == eelGRF || (e) == eelRF_NEC || (e) == eelRF_ZERO )
 114
 115 #define EEL_PME(e)  ((e) == eelPME || (e) == eelPMESWITCH || (e) == eelPMEUSER || (e) == eelPMEUSERSWITCH || (e) == eelP3M_AD)
 116 #define EEL_FULL(e) (EEL_PME(e) || (e) == eelPOISSON || (e) == eelEWALD)
 117
 118 #define EEL_SWITCHED(e) ((e) == eelSWITCH || (e) == eelSHIFT || (e) == eelENCADSHIFT || (e) == eelPMESWITCH || (e) == eelPMEUSERSWITCH)
 119
 120 #define EEL_USER(e) ((e) == eelUSER || (e) == eelPMEUSER || (e) == (eelPMEUSERSWITCH))
 121
 122 #define EEL_IS_ZERO_AT_CUTOFF(e) (EEL_SWITCHED(e) || (e) == eelRF_ZERO)
 123
 124 #define EEL_MIGHT_BE_ZERO_AT_CUTOFF(e) (EEL_IS_ZERO_AT_CUTOFF(e) || (e) == eelUSER || (e) == eelPMEUSER)
 125
 126 enum {
 127     evdwCUT, evdwSWITCH, evdwSHIFT, evdwUSER, evdwENCADSHIFT, evdwNR
 128 };
 129
 130 #define EVDW_SWITCHED(e) ((e) == evdwSWITCH || (e) == evdwSHIFT || (e) == evdwENCADSHIFT)
 131
 132 #define EVDW_IS_ZERO_AT_CUTOFF(e) EVDW_SWITCHED(e)
 133
 134 #define EVDW_MIGHT_BE_ZERO_AT_CUTOFF(e) (EVDW_IS_ZERO_AT_CUTOFF(e) || (e) == evdwUSER)
 135
 136 enum {
 137     ensGRID, ensSIMPLE, ensNR
 138 };
 139
 140 /* 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
 141    energy for temperature control */
 142
 143 enum {
 144     eiMD, eiSteep, eiCG, eiBD, eiSD2, eiNM, eiLBFGS, eiTPI, eiTPIC, eiSD1, eiVV, eiVVAK, eiNR
 145 };
 146 #define EI_VV(e) ((e) == eiVV || (e) == eiVVAK)
 147 #define EI_MD(e) ((e) == eiMD || EI_VV(e))
 148 #define EI_SD(e) ((e) == eiSD1 || (e) == eiSD2)
 149 #define EI_RANDOM(e) (EI_SD(e) || (e) == eiBD)
 150 /*above integrators may not conserve momenta*/
 151 #define EI_DYNAMICS(e) (EI_MD(e) || EI_SD(e) || (e) == eiBD)
 152 #define EI_ENERGY_MINIMIZATION(e) ((e) == eiSteep || (e) == eiCG || (e) == eiLBFGS)
 153 #define EI_TPI(e) ((e) == eiTPI || (e) == eiTPIC)
 154
 155 #define EI_STATE_VELOCITY(e) (EI_MD(e) || EI_SD(e))
 156
 157 enum {
 158     econtLINCS, econtSHAKE, econtNR
 159 };
 160
 161 enum {
 162     edrNone, edrSimple, edrEnsemble, edrNR
 163 };
 164
 165 enum {
 166     edrwConservative, edrwEqual, edrwNR
 167 };
 168
 169 /* Combination rule things */
 170 enum {
 171     eCOMB_NONE, eCOMB_GEOMETRIC, eCOMB_ARITHMETIC, eCOMB_GEOM_SIG_EPS, eCOMB_NR
 172 };
 173
 174 /* NBF selection */
 175 enum {
 176     eNBF_NONE, eNBF_LJ, eNBF_BHAM, eNBF_NR
 177 };
 178
 179 /* simulated tempering methods */
 180 enum {
 181     esimtempGEOMETRIC, esimtempEXPONENTIAL, esimtempLINEAR, esimtempNR
 182 };
 183 /* FEP selection */
 184 enum {
 185     efepNO, efepYES, efepSTATIC, efepSLOWGROWTH, efepEXPANDED, efepNR
 186 };
 187 /* if efepNO, there are no evaluations at other states.
 188    if efepYES, treated equivalently to efepSTATIC.
 189    if efepSTATIC, then lambdas do not change during the simulation.
 190    if efepSLOWGROWTH, then the states change monotonically throughout the simulation.
 191    if efepEXPANDED, then expanded ensemble simulations are occuring.
 192  */
 193
 194 /* FEP coupling types */
 195 enum {
 196     efptFEP, efptMASS, efptCOUL, efptVDW, efptBONDED, efptRESTRAINT, efptTEMPERATURE, efptNR
 197 };
 198
 199 /* How the lambda weights are calculated:
 200    elamstatsMETROPOLIS = using the metropolis criteria
 201    elamstatsBARKER = using the Barker critera for transition weights - also called unoptimized Bennett
 202    elamstatsMINVAR = using Barker + minimum variance for weights
 203    elamstatsWL = Wang-Landu (using visitation counts)
 204    elamstatsWWL = Weighted Wang-Landau (using optimized gibbs weighted visitation counts)
 205  */
 206 enum {
 207     elamstatsNO, elamstatsMETROPOLIS, elamstatsBARKER, elamstatsMINVAR, elamstatsWL, elamstatsWWL, elamstatsNR
 208 };
 209
 210 #define ELAMSTATS_EXPANDED(e) ((e) > elamstatsNO)
 211
 212 #define EWL(e) ((e) == elamstatsWL || (e) == elamstatsWWL)
 213
 214 /* How moves in lambda are calculated:
 215    elmovemcMETROPOLIS - using the Metropolis criteria, and 50% up and down
 216    elmovemcBARKER - using the Barker criteria, and 50% up and down
 217    elmovemcGIBBS - computing the transition using the marginalized probabilities of the lambdas
 218    elmovemcMETGIBBS - computing the transition using the metropolized version of Gibbs (Monte Carlo Strategies in Scientific computing, Liu, p. 134)
 219  */
 220 enum {
 221     elmcmoveNO, elmcmoveMETROPOLIS, elmcmoveBARKER, elmcmoveGIBBS, elmcmoveMETGIBBS, elmcmoveNR
 222 };
 223
 224 /* how we decide whether weights have reached equilibrium
 225    elmceqNO - never stop, weights keep going
 226    elmceqYES - fix the weights from the beginning; no movement
 227    elmceqWLDELTA - stop when the WL-delta falls below a certain level
 228    elmceqNUMATLAM - stop when we have a certain number of samples at every step
 229    elmceqSTEPS - stop when we've run a certain total number of steps
 230    elmceqSAMPLES - stop when we've run a certain total number of samples
 231    elmceqRATIO - stop when the ratio of samples (lowest to highest) is sufficiently large
 232  */
 233 enum {
 234     elmceqNO, elmceqYES, elmceqWLDELTA, elmceqNUMATLAM, elmceqSTEPS, elmceqSAMPLES, elmceqRATIO, elmceqNR
 235 };
 236
 237 /* separate_dhdl_file selection */
 238 enum
 239 {
 240     /* NOTE: YES is the first one. Do NOT interpret this one as a gmx_bool */
 241     esepdhdlfileYES, esepdhdlfileNO, esepdhdlfileNR
 242 };
 243
 244 /* dhdl_derivatives selection */
 245 enum
 246 {
 247     /* NOTE: YES is the first one. Do NOT interpret this one as a gmx_bool */
 248     edhdlderivativesYES, edhdlderivativesNO, edhdlderivativesNR
 249 };
 250
 251 /* Solvent model */
 252 enum {
 253     esolNO, esolSPC, esolTIP4P, esolNR
 254 };
 255
 256 /* Dispersion correction */
 257 enum {
 258     edispcNO, edispcEnerPres, edispcEner, edispcAllEnerPres, edispcAllEner, edispcNR
 259 };
 260
 261 /* Shell types, for completion stuff */
 262 enum {
 263     eshellCSH, eshellBASH, eshellZSH, eshellNR
 264 };
 265
 266 /* Center of mass motion selection */
 267 enum {
 268     ecmLINEAR, ecmANGULAR, ecmNO, ecmNR
 269 };
 270
 271 /* New version of simulated annealing */
 272 enum {
 273     eannNO, eannSINGLE, eannPERIODIC, eannNR
 274 };
 275
 276 /* Implicit solvent algorithms */
 277 enum {
 278     eisNO, eisGBSA, eisNR
 279 };
 280
 281 /* Algorithms for calculating GB radii */
 282 enum {
 283     egbSTILL, egbHCT, egbOBC, egbNR
 284 };
 285
 286 enum {
 287     esaAPPROX, esaNO, esaSTILL, esaNR
 288 };
 289
 290 /* Wall types */
 291 enum {
 292     ewt93, ewt104, ewtTABLE, ewt126, ewtNR
 293 };
 294
 295 /* Pull stuff */
 296 enum {
 297     epullNO, epullUMBRELLA, epullCONSTRAINT, epullCONST_F, epullNR
 298 };
 299
 300 enum {
 301     epullgDIST, epullgDIR, epullgCYL, epullgPOS, epullgDIRPBC, epullgNR
 302 };
 303
 304 #define PULL_CYL(pull) ((pull)->eGeom == epullgCYL)
 305
 306 /* Enforced rotation groups */
 307 enum {
 308     erotgISO, erotgISOPF,
 309     erotgPM, erotgPMPF,
 310     erotgRM, erotgRMPF,
 311     erotgRM2, erotgRM2PF,
 312     erotgFLEX, erotgFLEXT,
 313     erotgFLEX2, erotgFLEX2T,
 314     erotgNR
 315 };
 316
 317 enum {
 318     erotgFitRMSD, erotgFitNORM, erotgFitPOT, erotgFitNR
 319 };
 320
 321 /* QMMM */
 322 enum {
 323     eQMmethodAM1, eQMmethodPM3, eQMmethodRHF,
 324     eQMmethodUHF, eQMmethodDFT, eQMmethodB3LYP, eQMmethodMP2, eQMmethodCASSCF, eQMmethodB3LYPLAN,
 325     eQMmethodDIRECT, eQMmethodNR
 326 };
 327
 328 enum {
 329     eQMbasisSTO3G, eQMbasisSTO3G2, eQMbasis321G,
 330     eQMbasis321Gp, eQMbasis321dGp, eQMbasis621G,
 331     eQMbasis631G, eQMbasis631Gp, eQMbasis631dGp,
 332     eQMbasis6311G, eQMbasisNR
 333 };
 334
 335 enum {
 336     eQMMMschemenormal, eQMMMschemeoniom, eQMMMschemeNR
 337 };
 338
 339 enum {
 340     eMultentOptName, eMultentOptNo, eMultentOptLast, eMultentOptNR
 341 };
 342
 343 enum {
 344     eAdressOff, eAdressConst, eAdressXSplit, eAdressSphere, eAdressNR
 345 };
 346
 347 enum {
 348     eAdressICOff, eAdressICThermoForce, eAdressICNR
 349 };
 350
 351 enum {
 352     eAdressSITEcom, eAdressSITEcog, eAdressSITEatom, eAdressSITEatomatom, eAdressSITENR
 353 };
 354
 355
 356 /* The interactions contained in a (possibly merged) table
 357  * for computing electrostatic, VDW repulsion and/or VDW dispersion
 358  * contributions.
 359  */
 360 enum gmx_table_interaction
 361 {
 362     GMX_TABLE_INTERACTION_ELEC,
 363     GMX_TABLE_INTERACTION_VDWREP_VDWDISP,
 364     GMX_TABLE_INTERACTION_VDWEXPREP_VDWDISP,
 365     GMX_TABLE_INTERACTION_VDWDISP,
 366     GMX_TABLE_INTERACTION_ELEC_VDWREP_VDWDISP,
 367     GMX_TABLE_INTERACTION_ELEC_VDWEXPREP_VDWDISP,
 368     GMX_TABLE_INTERACTION_ELEC_VDWDISP,
 369     GMX_TABLE_INTERACTION_NR
 370 };
 371
 372 /* Different formats for table data. Cubic spline tables are typically stored
 373  * with the four Y,F,G,H intermediate values (check tables.c for format), which
 374  * makes it easy to load with a single 4-way SIMD instruction too.
 375  * Linear tables only need one value per table point, or two if both V and F
 376  * are calculated. However, with SIMD instructions this makes the loads unaligned,
 377  * and in that case we store the data as F, D=F(i+1)-F(i), V, and then a blank value,
 378  * which again makes it possible to load as a single instruction.
 379  */
 380 enum gmx_table_format
 381 {
 382     GMX_TABLE_FORMAT_CUBICSPLINE_YFGH,
 383     GMX_TABLE_FORMAT_LINEAR_VF,
 384     GMX_TABLE_FORMAT_LINEAR_V,
 385     GMX_TABLE_FORMAT_LINEAR_F,
 386     GMX_TABLE_FORMAT_LINEAR_FDV0,
 387     GMX_TABLE_FORMAT_NR
 388 };
 389
 390 /* Neighborlist geometry type.
 391  * Kernels will compute interactions between two particles,
 392  * 3-center water, 4-center water or coarse-grained beads.
 393  */
 394 enum gmx_nblist_kernel_geometry
 395 {
 396     GMX_NBLIST_GEOMETRY_PARTICLE_PARTICLE,
 397     GMX_NBLIST_GEOMETRY_WATER3_PARTICLE,
 398     GMX_NBLIST_GEOMETRY_WATER3_WATER3,
 399     GMX_NBLIST_GEOMETRY_WATER4_PARTICLE,
 400     GMX_NBLIST_GEOMETRY_WATER4_WATER4,
 401     GMX_NBLIST_GEOMETRY_CG_CG,
 402     GMX_NBLIST_GEOMETRY_NR
 403 };
 404
 405 /* Types of electrostatics calculations available inside nonbonded kernels.
 406  * Note that these do NOT necessarily correspond to the user selections in the MDP file;
 407  * many interactions for instance map to tabulated kernels.
 408  */
 409 enum gmx_nbkernel_elec
 410 {
 411     GMX_NBKERNEL_ELEC_NONE,
 412     GMX_NBKERNEL_ELEC_COULOMB,
 413     GMX_NBKERNEL_ELEC_REACTIONFIELD,
 414     GMX_NBKERNEL_ELEC_CUBICSPLINETABLE,
 415     GMX_NBKERNEL_ELEC_GENERALIZEDBORN,
 416     GMX_NBKERNEL_ELEC_EWALD,
 417     GMX_NBKERNEL_ELEC_NR
 418 };
 419
 420 /* Types of vdw calculations available inside nonbonded kernels.
 421  * Note that these do NOT necessarily correspond to the user selections in the MDP file;
 422  * many interactions for instance map to tabulated kernels.
 423  */
 424 enum gmx_nbkernel_vdw
 425 {
 426     GMX_NBKERNEL_VDW_NONE,
 427     GMX_NBKERNEL_VDW_LENNARDJONES,
 428     GMX_NBKERNEL_VDW_BUCKINGHAM,
 429     GMX_NBKERNEL_VDW_CUBICSPLINETABLE,
 430     GMX_NBKERNEL_VDW_NR
 431 };
 432 /* Types of interactions inside the neighborlist
 433  */
 434 enum gmx_nblist_interaction_type
 435 {
 436     GMX_NBLIST_INTERACTION_STANDARD,
 437     GMX_NBLIST_INTERACTION_FREE_ENERGY,
 438     GMX_NBLIST_INTERACTION_ADRESS,
 439     GMX_NBLIST_INTERACTION_NR
 440 };
 441
 442 #ifdef __cplusplus
 443 }
 444 #endif
 445
 446 #endif /* ENUMS_H_ */