include/types/enums.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
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  33  * GRoups of Organic Molecules in ACtion for Science
  34  */
  35
  36 #ifdef __cplusplus
  37 extern "C" {
  38 #endif
  39
  40 /* note: these enums should correspond to the names in gmxlib/names.c */
  41
  42 enum {
  43   epbcXYZ, epbcNONE, epbcXY, epbcSCREW, epbcNR
  44 };
  45
  46 enum {
  47   etcNO, etcBERENDSEN, etcNOSEHOOVER, etcYES, etcANDERSEN, etcANDERSENINTERVAL, etcVRESCALE, etcNR
  48 }; /* yes is an alias for berendsen */
  49
  50 enum {
  51   epcNO, epcBERENDSEN, epcPARRINELLORAHMAN, epcISOTROPIC, epcMTTK, epcNR
  52 }; /* isotropic is an alias for berendsen */
  53
  54 /* trotter decomposition extended variable parts */
  55 enum {
  56   etrtNONE, etrtNHC, etrtBAROV, etrtBARONHC, etrtNHC2, etrtBAROV2, etrtBARONHC2,
  57   etrtVELOCITY1, etrtVELOCITY2, etrtPOSITION, etrtSKIPALL, etrtNR
  58 };
  59
  60 /* sequenced parts of the trotter decomposition */
  61 enum {
  62   ettTSEQ0,  ettTSEQ1,  ettTSEQ2,  ettTSEQ3,  ettTSEQ4, ettTSEQMAX
  63 };
  64
  65 enum {
  66   epctISOTROPIC, epctSEMIISOTROPIC, epctANISOTROPIC,
  67   epctSURFACETENSION, epctNR
  68 };
  69
  70 enum {
  71   erscNO, erscALL, erscCOM, erscNR
  72 };
  73
  74 /*
  75  * eelNOTUSED1 used to be GB, but to enable generalized born with different
  76  * forms of electrostatics (RF, switch, etc.) in the future it is now selected
  77  * separately (through the implicit_solvent option).
  78  */
  79 enum {
  80   eelCUT,     eelRF,     eelGRF,   eelPME,  eelEWALD,  eelPPPM,
  81   eelPOISSON, eelSWITCH, eelSHIFT, eelUSER, eelGB_NOTUSED, eelRF_NEC, eelENCADSHIFT,
  82   eelPMEUSER, eelPMESWITCH, eelPMEUSERSWITCH, eelRF_ZERO, eelNR
  83 };
  84
  85 /* Ewald geometry */
  86 enum {
  87   eewg3D, eewg3DC, eewgNR
  88 };
  89
  90 #define EEL_RF(e) ((e) == eelRF || (e) == eelGRF || (e) == eelRF_NEC || (e) == eelRF_ZERO )
  91
  92 #define EEL_PME(e)  ((e) == eelPME || (e) == eelPMESWITCH || (e) == eelPMEUSER || (e) == eelPMEUSERSWITCH)
  93 #define EEL_FULL(e) (EEL_PME(e) || (e) == eelPPPM || (e) == eelPOISSON || (e) == eelEWALD)
  94
  95 #define EEL_SWITCHED(e) ((e) == eelSWITCH || (e) == eelSHIFT || (e) == eelENCADSHIFT || (e) == eelPMESWITCH || (e) == eelPMEUSERSWITCH)
  96
  97 #define EEL_IS_ZERO_AT_CUTOFF(e) (EEL_SWITCHED(e) || (e) == eelRF_ZERO)
  98
  99 #define EEL_MIGHT_BE_ZERO_AT_CUTOFF(e) (EEL_IS_ZERO_AT_CUTOFF(e) || (e) == eelUSER || (e) == eelPMEUSER)
 100
 101 enum {
 102   evdwCUT, evdwSWITCH, evdwSHIFT, evdwUSER, evdwENCADSHIFT, evdwNR
 103 };
 104
 105 #define EVDW_SWITCHED(e) ((e) == evdwSWITCH || (e) == evdwSHIFT || (e) == evdwENCADSHIFT)
 106
 107 #define EVDW_IS_ZERO_AT_CUTOFF(e) EVDW_SWITCHED(e)
 108
 109 #define EVDW_MIGHT_BE_ZERO_AT_CUTOFF(e) (EVDW_IS_ZERO_AT_CUTOFF(e) || (e) == evdwUSER)
 110
 111 enum {
 112   ensGRID, ensSIMPLE, ensNR
 113 };
 114
 115 /* 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
 116    energy for temperature control */
 117
 118 enum {
 119   eiMD, eiSteep, eiCG, eiBD, eiSD2, eiNM, eiLBFGS, eiTPI, eiTPIC, eiSD1, eiVV, eiVVAK, eiNR
 120 };
 121 #define EI_VV(e) ((e) == eiVV || (e) == eiVVAK)
 122 #define EI_SD(e) ((e) == eiSD1 || (e) == eiSD2)
 123 #define EI_RANDOM(e) (EI_SD(e) || (e) == eiBD)
 124 /*above integrators may not conserve momenta*/
 125 #define EI_DYNAMICS(e) ((e) == eiMD || EI_SD(e) || (e) == eiBD || EI_VV(e))
 126 #define EI_ENERGY_MINIMIZATION(e) ((e) == eiSteep || (e) == eiCG || (e) == eiLBFGS)
 127 #define EI_TPI(e) ((e) == eiTPI || (e) == eiTPIC)
 128
 129 #define EI_STATE_VELOCITY(e) ((e) == eiMD || EI_VV(e) || EI_SD(e))
 130
 131 enum {
 132   econtLINCS, econtSHAKE, econtNR
 133 };
 134
 135 enum {
 136   edrNone, edrSimple, edrEnsemble, edrNR
 137 };
 138
 139 enum {
 140   edrwConservative, edrwEqual, edrwNR
 141 };
 142
 143 /* Combination rule things */
 144 enum {
 145   eCOMB_NONE, eCOMB_GEOMETRIC, eCOMB_ARITHMETIC, eCOMB_GEOM_SIG_EPS, eCOMB_NR
 146 };
 147
 148 /* NBF selection */
 149 enum {
 150   eNBF_NONE, eNBF_LJ, eNBF_BHAM, eNBF_NR
 151 };
 152
 153 /* FEP selection */
 154 enum {
 155   efepNO, efepYES, efepNR
 156 };
 157
 158 /* separate_dhdl_file selection */
 159 enum
 160 {
 161     /* NOTE: YES is the first one. Do NOT interpret this one as a gmx_bool */
 162     sepdhdlfileYES, sepdhdlfileNO, sepdhdlfileNR
 163 };
 164
 165 /* dhdl_derivatives selection */
 166 enum
 167 {
 168     /* NOTE: YES is the first one. Do NOT interpret this one as a gmx_bool */
 169     dhdlderivativesYES, dhdlderivativesNO, dhdlderivativesNR
 170 };
 171
 172 /* Solvent model */
 173 enum {
 174   esolNO, esolSPC, esolTIP4P, esolNR
 175 };
 176
 177 /* Dispersion correction */
 178 enum {
 179   edispcNO, edispcEnerPres, edispcEner, edispcAllEnerPres, edispcAllEner, edispcNR
 180 };
 181
 182 /* Shell types, for completion stuff */
 183 enum {
 184   eshellCSH, eshellBASH, eshellZSH, eshellNR
 185 };
 186
 187 /* Center of mass motion selection */
 188 enum {
 189   ecmLINEAR, ecmANGULAR, ecmNO, ecmNR
 190 };
 191
 192 /* New version of simulated annealing */
 193 enum {
 194   eannNO, eannSINGLE, eannPERIODIC, eannNR
 195 };
 196
 197 /* Implicit solvent algorithms */
 198 enum {
 199         eisNO, eisGBSA, eisNR
 200 };
 201
 202 /* Algorithms for calculating GB radii */
 203 enum {
 204   egbSTILL, egbHCT, egbOBC, egbNR
 205 };
 206
 207 enum {
 208   esaAPPROX, esaNO, esaSTILL, esaNR
 209 };
 210
 211 /* Wall types */
 212 enum {
 213   ewt93, ewt104, ewtTABLE, ewt126, ewtNR
 214 };
 215
 216 /* Pull stuff */
 217 enum {
 218   epullNO, epullUMBRELLA, epullCONSTRAINT, epullCONST_F, epullNR
 219 };
 220
 221 enum {
 222   epullgDIST, epullgDIR, epullgCYL, epullgPOS, epullgDIRPBC, epullgNR
 223 };
 224
 225 #define PULL_CYL(pull) ((pull)->eGeom == epullgCYL)
 226
 227 /* QMMM */
 228 enum {
 229   eQMmethodAM1, eQMmethodPM3, eQMmethodRHF,
 230   eQMmethodUHF, eQMmethodDFT, eQMmethodB3LYP, eQMmethodMP2, eQMmethodCASSCF, eQMmethodB3LYPLAN,
 231   eQMmethodDIRECT, eQMmethodNR
 232 };
 233
 234 enum {
 235   eQMbasisSTO3G, eQMbasisSTO3G2, eQMbasis321G,
 236   eQMbasis321Gp, eQMbasis321dGp, eQMbasis621G,
 237   eQMbasis631G, eQMbasis631Gp, eQMbasis631dGp,
 238   eQMbasis6311G, eQMbasisNR
 239 };
 240
 241 enum {
 242   eQMMMschemenormal,eQMMMschemeoniom,eQMMMschemeNR
 243 };
 244
 245 enum {
 246   eMultentOptName, eMultentOptNo, eMultentOptLast, eMultentOptNR
 247 };
 248
 249 #ifdef __cplusplus
 250 }
 251 #endif
 252