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
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
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  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
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  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * GRoups of Organic Molecules in ACtion for Science
  34  */
  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39
  40 #ifdef __cplusplus
  41 extern "C" {
  42 #endif
  43
  44 /* note: these enums should correspond to the names in gmxlib/names.c */
  45
  46 enum {
  47   epbcXYZ, epbcNONE, epbcXY, epbcSCREW, epbcNR
  48 };
  49
  50 enum {
  51   etcNO, etcBERENDSEN, etcNOSEHOOVER, etcYES, etcANDERSEN, etcANDERSENINTERVAL, etcVRESCALE, etcNR
  52 }; /* yes is an alias for berendsen */
  53
  54 enum {
  55   epcNO, epcBERENDSEN, epcPARRINELLORAHMAN, epcISOTROPIC, epcMTTK, epcNR
  56 }; /* isotropic is an alias for berendsen */
  57
  58 /* trotter decomposition extended variable parts */
  59 enum {
  60   etrtNONE, etrtNHC, etrtBAROV, etrtBARONHC, etrtNHC2, etrtBAROV2, etrtBARONHC2,
  61   etrtVELOCITY, etrtPOSITION, etrtSKIPALL, etrtNR
  62 };
  63
  64 enum {
  65   epctISOTROPIC, epctSEMIISOTROPIC, epctANISOTROPIC,
  66   epctSURFACETENSION, epctNR
  67 };
  68
  69 enum {
  70   erscNO, erscALL, erscCOM, erscNR
  71 };
  72
  73 /*
  74  * eelNOTUSED1 used to be GB, but to enable generalized born with different
  75  * forms of electrostatics (RF, switch, etc.) in the future it is now selected
  76  * separately (through the implicit_solvent option).
  77  */
  78 enum {
  79   eelCUT,     eelRF,     eelGRF,   eelPME,  eelEWALD,  eelPPPM,
  80   eelPOISSON, eelSWITCH, eelSHIFT, eelUSER, eelGB_NOTUSED, eelRF_NEC, eelENCADSHIFT,
  81   eelPMEUSER, eelPMESWITCH, eelPMEUSERSWITCH, eelRF_ZERO, eelNR
  82 };
  83
  84 /* Ewald geometry */
  85 enum {
  86   eewg3D, eewg3DC, eewgNR
  87 };
  88
  89 #define EEL_RF(e) ((e) == eelRF || (e) == eelGRF || (e) == eelRF_NEC || (e) == eelRF_ZERO )
  90
  91 #define EEL_PME(e)  ((e) == eelPME || (e) == eelPMESWITCH || (e) == eelPMEUSER || (e) == eelPMEUSERSWITCH)
  92 #define EEL_FULL(e) (EEL_PME(e) || (e) == eelPPPM || (e) == eelPOISSON || (e) == eelEWALD)
  93
  94 #define EEL_SWITCHED(e) ((e) == eelSWITCH || (e) == eelSHIFT || (e) == eelENCADSHIFT || (e) == eelPMESWITCH || (e) == eelPMEUSERSWITCH)
  95
  96 #define EEL_ZERO_AT_CUTOFF(e) (EEL_SWITCHED(e) || (e) == eelRF_ZERO || (e) == eelUSER || (e) == eelPMEUSER)
  97
  98 enum {
  99   evdwCUT, evdwSWITCH, evdwSHIFT, evdwUSER, evdwENCADSHIFT, evdwNR
 100 };
 101
 102 #define EVDW_SWITCHED(e) ((e) == evdwSWITCH || (e) == evdwSHIFT || (e) == evdwENCADSHIFT)
 103
 104 #define EVDW_ZERO_AT_CUTOFF(e) (EVDW_SWITCHED(e) || (e) == evdwUSER)
 105
 106 enum {
 107   ensGRID, ensSIMPLE, ensNR
 108 };
 109
 110 /* 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
 111    energy for temperature control */
 112
 113 enum {
 114   eiMD, eiSteep, eiCG, eiBD, eiSD2, eiNM, eiLBFGS, eiTPI, eiTPIC, eiSD1, eiVV, eiVVAK, eiNR
 115 };
 116 #define EI_VV(e) ((e) == eiVV || (e) == eiVVAK)
 117 #define EI_SD(e) ((e) == eiSD1 || (e) == eiSD2)
 118 #define EI_RANDOM(e) (EI_SD(e) || (e) == eiBD)
 119 /*above integrators may not conserve momenta*/
 120 #define EI_DYNAMICS(e) ((e) == eiMD || EI_SD(e) || (e) == eiBD || EI_VV(e))
 121 #define EI_ENERGY_MINIMIZATION(e) ((e) == eiSteep || (e) == eiCG || (e) == eiLBFGS)
 122 #define EI_TPI(e) ((e) == eiTPI || (e) == eiTPIC)
 123
 124 #define EI_STATE_VELOCITY(e) ((e) == eiMD || EI_VV(e) || EI_SD(e))
 125
 126 enum {
 127   econtLINCS, econtSHAKE, econtNR
 128 };
 129
 130 enum {
 131   edrNone, edrSimple, edrEnsemble, edrNR
 132 };
 133
 134 enum {
 135   edrwConservative, edrwEqual, edrwNR
 136 };
 137
 138 /* Combination rule things */
 139 enum {
 140   eCOMB_NONE, eCOMB_GEOMETRIC, eCOMB_ARITHMETIC, eCOMB_GEOM_SIG_EPS, eCOMB_NR
 141 };
 142
 143 /* NBF selection */
 144 enum {
 145   eNBF_NONE, eNBF_LJ, eNBF_BHAM, eNBF_NR
 146 };
 147
 148 /* FEP selection */
 149 enum {
 150   efepNO, efepYES, efepNR
 151 };
 152
 153 /* Solvent model */
 154 enum {
 155   esolNO, esolSPC, esolTIP4P, esolNR
 156 };
 157
 158 /* Dispersion correction */
 159 enum {
 160   edispcNO, edispcEnerPres, edispcEner, edispcAllEnerPres, edispcAllEner, edispcNR
 161 };
 162
 163 /* Shell types, for completion stuff */
 164 enum {
 165   eshellCSH, eshellBASH, eshellZSH, eshellNR
 166 };
 167
 168 /* Center of mass motion selection */
 169 enum {
 170   ecmLINEAR, ecmANGULAR, ecmNO, ecmNR
 171 };
 172
 173 /* New version of simulated annealing */
 174 enum {
 175   eannNO, eannSINGLE, eannPERIODIC, eannNR
 176 };
 177
 178 /* Implicit solvent algorithms */
 179 enum {
 180         eisNO, eisGBSA, eisNR
 181 };
 182
 183 /* Algorithms for calculating GB radii */
 184 enum {
 185   egbSTILL, egbHCT, egbOBC, egbNR
 186 };
 187
 188 enum {
 189   esaNO, esaAPPROX, esaSTILL, esaNR
 190 };
 191
 192 /* Wall types */
 193 enum {
 194   ewt93, ewt104, ewtTABLE, ewtNR
 195 };
 196
 197 /* Pull stuff */
 198 enum {
 199   epullNO, epullUMBRELLA, epullCONSTRAINT, epullCONST_F, epullNR
 200 };
 201
 202 enum {
 203   epullgDIST, epullgDIR, epullgCYL, epullgPOS, epullgDIRPBC, epullgNR
 204 };
 205
 206 #define PULL_CYL(pull) ((pull)->eGeom == epullgCYL)
 207
 208 /* QMMM */
 209 enum {
 210   eQMmethodAM1, eQMmethodPM3, eQMmethodRHF,
 211   eQMmethodUHF, eQMmethodDFT, eQMmethodB3LYP, eQMmethodMP2, eQMmethodCASSCF, eQMmethodB3LYPLAN,
 212   eQMmethodDIRECT, eQMmethodNR
 213 };
 214
 215 enum {
 216   eQMbasisSTO3G, eQMbasisSTO3G2, eQMbasis321G,
 217   eQMbasis321Gp, eQMbasis321dGp, eQMbasis621G,
 218   eQMbasis631G, eQMbasis631Gp, eQMbasis631dGp,
 219   eQMbasis6311G, eQMbasisNR
 220 };
 221
 222 enum {
 223   eQMMMschemenormal,eQMMMschemeoniom,eQMMMschemeNR
 224 };
 225
 226 enum {
 227   eMultentOptName, eMultentOptNo, eMultentOptLast, eMultentOptNR
 228 };
 229
 230 enum {
 231   eAdressOff,eAdressConst, eAdressXSplit, eAdressSphere, eAdressNR
 232 };
 233
 234 enum {
 235   eAdressICOff,eAdressICInterpolate, eAdressICThermoForce, eAdressICNR
 236 };
 237
 238 enum {
 239   eAdressSITEcom,eAdressSITEcog, eAdressSITEatom, eAdressSITENR
 240 };
 241 #ifdef __cplusplus
 242 }
 243 #endif
 244