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 -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
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  26  *
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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_IS_ZERO_AT_CUTOFF(e) (EEL_SWITCHED(e) || (e) == eelRF_ZERO)
  97
  98 #define EEL_MIGHT_BE_ZERO_AT_CUTOFF(e) (EEL_IS_ZERO_AT_CUTOFF(e) || (e) == eelUSER || (e) == eelPMEUSER)
  99
 100 enum {
 101   evdwCUT, evdwSWITCH, evdwSHIFT, evdwUSER, evdwENCADSHIFT, evdwNR
 102 };
 103
 104 #define EVDW_SWITCHED(e) ((e) == evdwSWITCH || (e) == evdwSHIFT || (e) == evdwENCADSHIFT)
 105
 106 #define EVDW_IS_ZERO_AT_CUTOFF(e) EVDW_SWITCHED(e)
 107
 108 #define EVDW_MIGHT_BE_ZERO_AT_CUTOFF(e) (EVDW_IS_ZERO_AT_CUTOFF(e) || (e) == evdwUSER)
 109
 110 enum {
 111   ensGRID, ensSIMPLE, ensNR
 112 };
 113
 114 /* 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
 115    energy for temperature control */
 116
 117 enum {
 118   eiMD, eiSteep, eiCG, eiBD, eiSD2, eiNM, eiLBFGS, eiTPI, eiTPIC, eiSD1, eiVV, eiVVAK, eiNR
 119 };
 120 #define EI_VV(e) ((e) == eiVV || (e) == eiVVAK)
 121 #define EI_SD(e) ((e) == eiSD1 || (e) == eiSD2)
 122 #define EI_RANDOM(e) (EI_SD(e) || (e) == eiBD)
 123 /*above integrators may not conserve momenta*/
 124 #define EI_DYNAMICS(e) ((e) == eiMD || EI_SD(e) || (e) == eiBD || EI_VV(e))
 125 #define EI_ENERGY_MINIMIZATION(e) ((e) == eiSteep || (e) == eiCG || (e) == eiLBFGS)
 126 #define EI_TPI(e) ((e) == eiTPI || (e) == eiTPIC)
 127
 128 #define EI_STATE_VELOCITY(e) ((e) == eiMD || EI_VV(e) || EI_SD(e))
 129
 130 enum {
 131   econtLINCS, econtSHAKE, econtNR
 132 };
 133
 134 enum {
 135   edrNone, edrSimple, edrEnsemble, edrNR
 136 };
 137
 138 enum {
 139   edrwConservative, edrwEqual, edrwNR
 140 };
 141
 142 /* Combination rule things */
 143 enum {
 144   eCOMB_NONE, eCOMB_GEOMETRIC, eCOMB_ARITHMETIC, eCOMB_GEOM_SIG_EPS, eCOMB_NR
 145 };
 146
 147 /* NBF selection */
 148 enum {
 149   eNBF_NONE, eNBF_LJ, eNBF_BHAM, eNBF_NR
 150 };
 151
 152 /* FEP selection */
 153 enum {
 154   efepNO, efepYES, efepNR
 155 };
 156
 157 /* Solvent model */
 158 enum {
 159   esolNO, esolSPC, esolTIP4P, esolNR
 160 };
 161
 162 /* Dispersion correction */
 163 enum {
 164   edispcNO, edispcEnerPres, edispcEner, edispcAllEnerPres, edispcAllEner, edispcNR
 165 };
 166
 167 /* Shell types, for completion stuff */
 168 enum {
 169   eshellCSH, eshellBASH, eshellZSH, eshellNR
 170 };
 171
 172 /* Center of mass motion selection */
 173 enum {
 174   ecmLINEAR, ecmANGULAR, ecmNO, ecmNR
 175 };
 176
 177 /* New version of simulated annealing */
 178 enum {
 179   eannNO, eannSINGLE, eannPERIODIC, eannNR
 180 };
 181
 182 /* Implicit solvent algorithms */
 183 enum {
 184         eisNO, eisGBSA, eisNR
 185 };
 186
 187 /* Algorithms for calculating GB radii */
 188 enum {
 189   egbSTILL, egbHCT, egbOBC, egbNR
 190 };
 191
 192 enum {
 193   esaNO, esaAPPROX, esaSTILL, esaNR
 194 };
 195
 196 /* Wall types */
 197 enum {
 198   ewt93, ewt104, ewtTABLE, ewtNR
 199 };
 200
 201 /* Pull stuff */
 202 enum {
 203   epullNO, epullUMBRELLA, epullCONSTRAINT, epullCONST_F, epullNR
 204 };
 205
 206 enum {
 207   epullgDIST, epullgDIR, epullgCYL, epullgPOS, epullgDIRPBC, epullgNR
 208 };
 209
 210 #define PULL_CYL(pull) ((pull)->eGeom == epullgCYL)
 211
 212 /* QMMM */
 213 enum {
 214   eQMmethodAM1, eQMmethodPM3, eQMmethodRHF,
 215   eQMmethodUHF, eQMmethodDFT, eQMmethodB3LYP, eQMmethodMP2, eQMmethodCASSCF, eQMmethodB3LYPLAN,
 216   eQMmethodDIRECT, eQMmethodNR
 217 };
 218
 219 enum {
 220   eQMbasisSTO3G, eQMbasisSTO3G2, eQMbasis321G,
 221   eQMbasis321Gp, eQMbasis321dGp, eQMbasis621G,
 222   eQMbasis631G, eQMbasis631Gp, eQMbasis631dGp,
 223   eQMbasis6311G, eQMbasisNR
 224 };
 225
 226 enum {
 227   eQMMMschemenormal,eQMMMschemeoniom,eQMMMschemeNR
 228 };
 229
 230 enum {
 231   eMultentOptName, eMultentOptNo, eMultentOptLast, eMultentOptNR
 232 };
 233
 234 #ifdef __cplusplus
 235 }
 236 #endif
 237