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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  23  * inclusion in the official distribution, but derived work must not
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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, epcNR
  56 }; /* isotropic is an alias for berendsen */
  57
  58 enum {
  59   epctISOTROPIC, epctSEMIISOTROPIC, epctANISOTROPIC,
  60   epctSURFACETENSION, epctNR
  61 };
  62
  63 enum {
  64   erscNO, erscALL, erscCOM, erscNR
  65 };
  66
  67 /*
  68  * eelNOTUSED1 used to be GB, but to enable generalized born with different
  69  * forms of electrostatics (RF, switch, etc.) in the future it is now selected
  70  * separately (through the implicit_solvent option).
  71  */
  72 enum {
  73   eelCUT,     eelRF,     eelGRF,   eelPME,  eelEWALD,  eelPPPM,
  74   eelPOISSON, eelSWITCH, eelSHIFT, eelUSER, eelGB_NOTUSED, eelRF_NEC, eelENCADSHIFT,
  75   eelPMEUSER, eelPMESWITCH, eelPMEUSERSWITCH, eelRF_ZERO, eelNR
  76 };
  77
  78 /* Ewald geometry */
  79 enum {
  80   eewg3D, eewg3DC, eewgNR
  81 };
  82
  83 #define EEL_RF(e) ((e) == eelRF || (e) == eelGRF || (e) == eelRF_NEC || (e) == eelRF_ZERO )
  84
  85 #define EEL_PME(e)  ((e) == eelPME || (e) == eelPMESWITCH || (e) == eelPMEUSER || (e) == eelPMEUSERSWITCH)
  86 #define EEL_FULL(e) (EEL_PME(e) || (e) == eelPPPM || (e) == eelPOISSON || (e) == eelEWALD)
  87
  88 #define EEL_SWITCHED(e) ((e) == eelSWITCH || (e) == eelSHIFT || (e) == eelENCADSHIFT || (e) == eelPMESWITCH || (e) == eelPMEUSERSWITCH)
  89
  90 #define EEL_ZERO_AT_CUTOFF(e) (EEL_SWITCHED(e) || (e) == eelRF_ZERO || (e) == eelUSER || (e) == eelPMEUSER)
  91
  92 enum {
  93   evdwCUT, evdwSWITCH, evdwSHIFT, evdwUSER, evdwENCADSHIFT, evdwNR
  94 };
  95
  96 #define EVDW_SWITCHED(e) ((e) == evdwSWITCH || (e) == evdwSHIFT || (e) == evdwENCADSHIFT)
  97
  98 #define EVDW_ZERO_AT_CUTOFF(e) (EVDW_SWITCHED(e) || (e) == evdwUSER)
  99
 100 enum {
 101   ensGRID, ensSIMPLE, ensNR
 102 };
 103
 104 enum {
 105   eiMD, eiSteep, eiCG, eiBD, eiSD2, eiNM, eiLBFGS, eiTPI, eiTPIC, eiSD1, eiNR
 106 };
 107
 108 #define EI_SD(e) ((e) == eiSD1 || (e) == eiSD2)
 109 #define EI_RANDOM(e) (EI_SD(e) || (e) == eiBD)
 110 /*above integrators may not conserve momenta*/
 111 #define EI_DYNAMICS(e) ((e) == eiMD || EI_SD(e) || (e) == eiBD)
 112 #define EI_ENERGY_MINIMIZATION(e) ((e) == eiSteep || (e) == eiCG || (e) == eiLBFGS)
 113 #define EI_TPI(e) ((e) == eiTPI || (e) == eiTPIC)
 114
 115 #define EI_STATE_VELOCITY(e) ((e) == eiMD || EI_SD(e))
 116
 117 enum {
 118   econtLINCS, econtSHAKE, econtNR
 119 };
 120
 121 enum {
 122   edrNone, edrSimple, edrEnsemble, edrNR
 123 };
 124
 125 enum {
 126   edrwConservative, edrwEqual, edrwNR
 127 };
 128
 129 /* Combination rule things */
 130 enum {
 131   eCOMB_NONE, eCOMB_GEOMETRIC, eCOMB_ARITHMETIC, eCOMB_GEOM_SIG_EPS, eCOMB_NR
 132 };
 133
 134 /* NBF selection */
 135 enum {
 136   eNBF_NONE, eNBF_LJ, eNBF_BHAM, eNBF_NR
 137 };
 138
 139 /* FEP selection */
 140 enum {
 141   efepNO, efepYES, efepNR
 142 };
 143
 144 /* Solvent model */
 145 enum {
 146   esolNO, esolSPC, esolTIP4P, esolNR
 147 };
 148
 149 /* Dispersion correction */
 150 enum {
 151   edispcNO, edispcEnerPres, edispcEner, edispcAllEnerPres, edispcAllEner, edispcNR
 152 };
 153
 154 /* Shell types, for completion stuff */
 155 enum {
 156   eshellCSH, eshellBASH, eshellZSH, eshellNR
 157 };
 158
 159 /* Center of mass motion selection */
 160 enum {
 161   ecmLINEAR, ecmANGULAR, ecmNO, ecmNR
 162 };
 163
 164 /* New version of simulated annealing */
 165 enum {
 166   eannNO, eannSINGLE, eannPERIODIC, eannNR
 167 };
 168
 169 /* Implicit solvent algorithms */
 170 enum {
 171         eisNO, eisGBSA, eisNR
 172 };
 173
 174 /* Algorithms for calculating GB radii */
 175 enum {
 176   egbSTILL, egbHCT, egbOBC, egbNR
 177 };
 178
 179 enum {
 180   esaNO, esaAPPROX, esaSTILL, esaNR
 181 };
 182
 183 /* Wall types */
 184 enum {
 185   ewt93, ewt104, ewtTABLE, ewtNR
 186 };
 187
 188 /* Pull stuff */
 189 enum {
 190   epullNO, epullUMBRELLA, epullCONSTRAINT, epullCONST_F, epullNR
 191 };
 192
 193 enum {
 194   epullgDIST, epullgDIR, epullgCYL, epullgPOS, epullgDIRPBC, epullgNR
 195 };
 196
 197 #define PULL_CYL(pull) ((pull)->eGeom == epullgCYL)
 198
 199 /* Enforced rotation */
 200 enum {
 201   erotgFIXED, erotgFIXED_PLANE, erotgFOLLOW_PLANE, erotgFLEX1, erotgFLEX2, erotgNR
 202 };
 203
 204 enum {
 205     erotgFitRMSD, erotgFitNORM, erotgFitNR
 206 };
 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 #ifdef __cplusplus
 231 }
 232 #endif
 233