include/types/enums.h

   1 /*
   2  * $Id$
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  *          GROningen MAchine for Chemical Simulations
   9  *
  10  *                        VERSION 3.1
  11  * Copyright (c) 1991-2001, University of Groningen, The Netherlands
  12  * This program is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU General Public License
  14  * as published by the Free Software Foundation; either version 2
  15  * of the License, or (at your option) any later version.
  16  *
  17  * If you want to redistribute modifications, please consider that
  18  * scientific software is very special. Version control is crucial -
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  23  *
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  31  */
  32 #ifdef HAVE_CONFIG_H
  33 #include <config.h>
  34 #endif
  35
  36 /* note: these enums should correspond to the names in gmxlib/names.c */
  37
  38 enum {
  39   ebCGS,ebMOLS,ebSBLOCKS,ebNR
  40 };
  41
  42 enum {
  43   epbcXYZ, epbcNONE, epbcNR
  44 };
  45
  46 enum {
  47   etcNO, etcBERENDSEN, etcNOSEHOOVER, etcYES, etcNR
  48 }; /* yes is an alias for berendsen */
  49
  50 enum {
  51   epcNO, epcBERENDSEN, epcPARRINELLORAHMAN, epcISOTROPIC, epcNR
  52 }; /* isotropic is an alias for berendsen */
  53
  54 enum {
  55   epctISOTROPIC, epctSEMIISOTROPIC, epctANISOTROPIC,
  56   epctSURFACETENSION, epctNR
  57 };
  58
  59 enum {
  60   eelCUT,     eelRF,     eelGRF,   eelPME,  eelEWALD,  eelPPPM,
  61   eelPOISSON, eelSWITCH, eelSHIFT, eelUSER, eelNR
  62 };
  63
  64 /* Ewald geometry */
  65 enum {
  66   eewg3D, eewg3DC, eewgNR
  67 };
  68
  69 #define EEL_LR(e) ((e == eelPPPM) || (e == eelPOISSON) || (e ==  eelPME) || (e == eelEWALD))
  70
  71 enum {
  72   evdwCUT,    evdwSWITCH, evdwSHIFT, evdwUSER, evdwNR
  73 };
  74
  75 enum {
  76   ensGRID, ensSIMPLE, ensNR
  77 };
  78
  79 enum {
  80   eiMD, eiSteep, eiCG, eiBD, eiSD, eiNM, eiNR
  81 };
  82
  83 enum {
  84   estLINCS, estSHAKE, estNR
  85 };
  86
  87 enum {
  88   edrNone, edrSimple, edrEnsemble, edrNR
  89 };
  90
  91 enum {
  92   edrwConservative, edrwEqual, edrwNR
  93 };
  94
  95 /* Combination rule things */
  96 enum {
  97   eCOMB_NONE, eCOMB_ARITHMETIC, eCOMB_GEOMETRIC, eCOMB_ARITH_SIG_EPS, eCOMB_NR
  98 };
  99
 100 /* NBF selection */
 101 enum {
 102   eNBF_NONE, eNBF_LJ, eNBF_BHAM, eNBF_NR
 103 };
 104
 105 /* FEP selection */
 106 enum {
 107   efepNO, efepYES, efepNR
 108 };
 109
 110 /* Solvent optimization */
 111 enum {
 112   esolNO, esolMNO, esolWATER, esolWATERWATER, esolNR
 113 };
 114
 115 /* Dispersion correction */
 116 enum {
 117   edispcNO, edispcEnerPres, edispcEner, edispcNR
 118 };
 119
 120 /* Shell types, for completion stuff */
 121 enum {
 122   eshellCSH, eshellBASH, eshellZSH, eshellNR
 123 };
 124
 125 /* Center of mass motion selection */
 126 enum {
 127   ecmLINEAR, ecmANGULAR, ecmNO, ecmNR
 128 };
 129