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.
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  20  * If you want to redistribute modifications, please consider that
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  29  *
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  33  * GRoups of Organic Molecules in ACtion for Science
  34  */
  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 /* note: these enums should correspond to the names in gmxlib/names.c */
  40
  41 enum {
  42   epbcXYZ, epbcNONE, epbcXY, epbcSCREW, epbcNR
  43 };
  44
  45 enum {
  46   etcNO, etcBERENDSEN, etcNOSEHOOVER, etcYES, etcANDERSEN, etcANDERSENINTERVAL,
  47   etcVRESCALE, etcTROTTER, etcTROTTEREKINH, etcNR
  48 }; /* yes is an alias for berendsen */
  49
  50 enum {
  51   epcNO, epcBERENDSEN, epcPARRINELLORAHMAN, epcISOTROPIC, epcTROTTER, epcNR
  52 }; /* isotropic is an alias for berendsen */
  53
  54 enum {
  55   epctISOTROPIC, epctSEMIISOTROPIC, epctANISOTROPIC,
  56   epctSURFACETENSION, epctNR
  57 };
  58
  59 enum {
  60   erscNO, erscALL, erscCOM, erscNR
  61 };
  62
  63 /*
  64  * eelNOTUSED1 used to be GB, but to enable generalized born with different
  65  * forms of electrostatics (RF, switch, etc.) in the future it is now selected
  66  * separately (through the implicit_solvent option).
  67  */
  68 enum {
  69   eelCUT,     eelRF,     eelGRF,   eelPME,  eelEWALD,  eelPPPM,
  70   eelPOISSON, eelSWITCH, eelSHIFT, eelUSER, eelGB_NOTUSED, eelRF_NEC, eelENCADSHIFT,
  71   eelPMEUSER, eelPMESWITCH, eelPMEUSERSWITCH, eelRF_ZERO, eelNR
  72 };
  73
  74 /* Ewald geometry */
  75 enum {
  76   eewg3D, eewg3DC, eewgNR
  77 };
  78
  79 #define EEL_RF(e) ((e) == eelRF || (e) == eelGRF || (e) == eelRF_NEC || (e) == eelRF_ZERO )
  80
  81 #define EEL_PME(e)  ((e) == eelPME || (e) == eelPMESWITCH || (e) == eelPMEUSER || (e) == eelPMEUSERSWITCH)
  82 #define EEL_FULL(e) (EEL_PME(e) || (e) == eelPPPM || (e) == eelPOISSON || (e) == eelEWALD)
  83
  84 #define EEL_SWITCHED(e) ((e) == eelSWITCH || (e) == eelSHIFT || (e) == eelENCADSHIFT || (e) == eelPMESWITCH || (e) == eelPMEUSERSWITCH)
  85
  86 #define EEL_ZERO_AT_CUTOFF(e) (EEL_SWITCHED(e) || (e) == eelRF_ZERO || (e) == eelUSER || (e) == eelPMEUSER)
  87
  88 enum {
  89   evdwCUT, evdwSWITCH, evdwSHIFT, evdwUSER, evdwENCADSHIFT, evdwNR
  90 };
  91
  92 #define EVDW_SWITCHED(e) ((e) == evdwSWITCH || (e) == evdwSHIFT || (e) == evdwENCADSHIFT)
  93
  94 #define EVDW_ZERO_AT_CUTOFF(e) (EVDW_SWITCHED(e) || (e) == evdwUSER)
  95
  96 enum {
  97   ensGRID, ensSIMPLE, ensNR
  98 };
  99
 100 enum {
 101   eiMD, eiSteep, eiCG, eiBD, eiSD2, eiNM, eiLBFGS, eiTPI, eiTPIC, eiSD1, eiVV, eiNR
 102 };
 103
 104 #define EI_SD(e) ((e) == eiSD1 || (e) == eiSD2)
 105 #define EI_RANDOM(e) (EI_SD(e) || (e) == eiBD)
 106 /*above integrators may not conserve momenta*/
 107 #define EI_DYNAMICS(e) ((e) == eiMD || EI_SD(e) || (e) == eiBD || (e) == eiVV)
 108 #define EI_ENERGY_MINIMIZATION(e) ((e) == eiSteep || (e) == eiCG || (e) == eiLBFGS)
 109 #define EI_TPI(e) ((e) == eiTPI || (e) == eiTPIC)
 110
 111 #define EI_STATE_VELOCITY(e) ((e) == eiMD || (e) == eiVV || EI_SD(e))
 112
 113 enum {
 114   econtLINCS, econtSHAKE, econtNR
 115 };
 116
 117 enum {
 118   edrNone, edrSimple, edrEnsemble, edrNR
 119 };
 120
 121 enum {
 122   edrwConservative, edrwEqual, edrwNR
 123 };
 124
 125 /* Combination rule things */
 126 enum {
 127   eCOMB_NONE, eCOMB_GEOMETRIC, eCOMB_ARITHMETIC, eCOMB_GEOM_SIG_EPS, eCOMB_NR
 128 };
 129
 130 /* NBF selection */
 131 enum {
 132   eNBF_NONE, eNBF_LJ, eNBF_BHAM, eNBF_NR
 133 };
 134
 135 /* FEP selection */
 136 enum {
 137   efepNO, efepYES, efepNR
 138 };
 139
 140 /* Solvent model */
 141 enum {
 142   esolNO, esolSPC, esolTIP4P, esolNR
 143 };
 144
 145 /* Dispersion correction */
 146 enum {
 147   edispcNO, edispcEnerPres, edispcEner, edispcAllEnerPres, edispcAllEner, edispcNR
 148 };
 149
 150 /* Shell types, for completion stuff */
 151 enum {
 152   eshellCSH, eshellBASH, eshellZSH, eshellNR
 153 };
 154
 155 /* Center of mass motion selection */
 156 enum {
 157   ecmLINEAR, ecmANGULAR, ecmNO, ecmNR
 158 };
 159
 160 /* New version of simulated annealing */
 161 enum {
 162   eannNO, eannSINGLE, eannPERIODIC, eannNR
 163 };
 164
 165 /* Implicit solvent algorithms */
 166 enum {
 167         eisNO, eisGBSA, eisNR
 168 };
 169
 170 /* Algorithms for calculating GB radii */
 171 enum {
 172   egbSTILL, egbHCT, egbOBC, egbNR
 173 };
 174
 175 enum {
 176   esaNO, esaAPPROX, esaSTILL, esaNR
 177 };
 178
 179 /* Wall types */
 180 enum {
 181   ewt93, ewt104, ewtTABLE, ewtNR
 182 };
 183
 184 /* Pull stuff */
 185 enum {
 186   epullNO, epullUMBRELLA, epullCONSTRAINT, epullCONST_F, epullNR
 187 };
 188
 189 enum {
 190   epullgDIST, epullgDIR, epullgCYL, epullgPOS, epullgNR
 191 };
 192
 193 #define PULL_CYL(pull) ((pull)->eGeom == epullgCYL)
 194
 195 /* QMMM */
 196 enum {
 197   eQMmethodAM1, eQMmethodPM3, eQMmethodRHF,
 198   eQMmethodUHF, eQMmethodDFT, eQMmethodB3LYP, eQMmethodMP2, eQMmethodCASSCF, eQMmethodB3LYPLAN,
 199   eQMmethodDIRECT, eQMmethodNR
 200 };
 201
 202 enum {
 203   eQMbasisSTO3G, eQMbasisSTO3G2, eQMbasis321G,
 204   eQMbasis321Gp, eQMbasis321dGp, eQMbasis621G,
 205   eQMbasis631G, eQMbasis631Gp, eQMbasis631dGp,
 206   eQMbasis6311G, eQMbasisNR
 207 };
 208
 209 enum {
 210   eQMMMschemenormal,eQMMMschemeoniom,eQMMMschemeNR
 211 };
 212
 213 enum {
 214   eMultentOptName, eMultentOptNo, eMultentOptLast, eMultentOptNR
 215 };