include/types/nrnb.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  *
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  25  * files - if they are missing, get the official version at www.gromacs.org.
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  34  */
  35 #ifndef _types_nrnb_h
  36 #define _types_nrnb_h
  37
  38
  39 #ifdef __cplusplus
  40 extern "C" {
  41 #endif
  42
  43 /* The nonbonded kernels are documented in gmxlib/nonbonded_kernels,
  44  * but here's a lazy version of the numbering. The first position
  45  * is the Coulomb interaction (0 for none), second is Van der Waals
  46  * (again, 0 means no interaction), and the third is the water optimization
  47  * (0 meaning no water optimization = standard atom-atom loop)
  48  *
  49  *                                     value
  50  * pos                 1                   2           3              4
  51  * 1st Coul        Normal,1/r       Reaction-field  Table            Generalized born
  52  * 2nd Vdw         Lennard-Jones    Buckingham      Table             n/a
  53  * 3rd Water. opt  SPC-other atom   SPC-SPC         TIP4p-other at.  TIP4p-TIP4p
  54  */
  55
  56 #define eNR_NBKERNEL_NONE -1
  57
  58 enum
  59 {
  60     eNR_NBKERNEL010, eNR_NBKERNEL020, eNR_NBKERNEL030,
  61     eNR_NBKERNEL100, eNR_NBKERNEL101, eNR_NBKERNEL102, eNR_NBKERNEL103, eNR_NBKERNEL104,
  62     eNR_NBKERNEL110, eNR_NBKERNEL111, eNR_NBKERNEL112, eNR_NBKERNEL113, eNR_NBKERNEL114,
  63     eNR_NBKERNEL120, eNR_NBKERNEL121, eNR_NBKERNEL122, eNR_NBKERNEL123, eNR_NBKERNEL124,
  64     eNR_NBKERNEL130, eNR_NBKERNEL131, eNR_NBKERNEL132, eNR_NBKERNEL133, eNR_NBKERNEL134,
  65     eNR_NBKERNEL200, eNR_NBKERNEL201, eNR_NBKERNEL202, eNR_NBKERNEL203, eNR_NBKERNEL204,
  66     eNR_NBKERNEL210, eNR_NBKERNEL211, eNR_NBKERNEL212, eNR_NBKERNEL213, eNR_NBKERNEL214,
  67     eNR_NBKERNEL220, eNR_NBKERNEL221, eNR_NBKERNEL222, eNR_NBKERNEL223, eNR_NBKERNEL224,
  68     eNR_NBKERNEL230, eNR_NBKERNEL231, eNR_NBKERNEL232, eNR_NBKERNEL233, eNR_NBKERNEL234,
  69     eNR_NBKERNEL300, eNR_NBKERNEL301, eNR_NBKERNEL302, eNR_NBKERNEL303, eNR_NBKERNEL304,
  70     eNR_NBKERNEL310, eNR_NBKERNEL311, eNR_NBKERNEL312, eNR_NBKERNEL313, eNR_NBKERNEL314,
  71     eNR_NBKERNEL320, eNR_NBKERNEL321, eNR_NBKERNEL322, eNR_NBKERNEL323, eNR_NBKERNEL324,
  72     eNR_NBKERNEL330, eNR_NBKERNEL331, eNR_NBKERNEL332, eNR_NBKERNEL333, eNR_NBKERNEL334,
  73     eNR_NBKERNEL400, eNR_NBKERNEL410, eNR_NBKERNEL430,
  74     eNR_NBKERNEL010NF, eNR_NBKERNEL020NF, eNR_NBKERNEL030NF,
  75     eNR_NBKERNEL100NF, eNR_NBKERNEL101NF, eNR_NBKERNEL102NF, eNR_NBKERNEL103NF, eNR_NBKERNEL104NF,
  76     eNR_NBKERNEL110NF, eNR_NBKERNEL111NF, eNR_NBKERNEL112NF, eNR_NBKERNEL113NF, eNR_NBKERNEL114NF,
  77     eNR_NBKERNEL120NF, eNR_NBKERNEL121NF, eNR_NBKERNEL122NF, eNR_NBKERNEL123NF, eNR_NBKERNEL124NF,
  78     eNR_NBKERNEL130NF, eNR_NBKERNEL131NF, eNR_NBKERNEL132NF, eNR_NBKERNEL133NF, eNR_NBKERNEL134NF,
  79     eNR_NBKERNEL200NF, eNR_NBKERNEL201NF, eNR_NBKERNEL202NF, eNR_NBKERNEL203NF, eNR_NBKERNEL204NF,
  80     eNR_NBKERNEL210NF, eNR_NBKERNEL211NF, eNR_NBKERNEL212NF, eNR_NBKERNEL213NF, eNR_NBKERNEL214NF,
  81     eNR_NBKERNEL220NF, eNR_NBKERNEL221NF, eNR_NBKERNEL222NF, eNR_NBKERNEL223NF, eNR_NBKERNEL224NF,
  82     eNR_NBKERNEL230NF, eNR_NBKERNEL231NF, eNR_NBKERNEL232NF, eNR_NBKERNEL233NF, eNR_NBKERNEL234NF,
  83     eNR_NBKERNEL300NF, eNR_NBKERNEL301NF, eNR_NBKERNEL302NF, eNR_NBKERNEL303NF, eNR_NBKERNEL304NF,
  84     eNR_NBKERNEL310NF, eNR_NBKERNEL311NF, eNR_NBKERNEL312NF, eNR_NBKERNEL313NF, eNR_NBKERNEL314NF,
  85     eNR_NBKERNEL320NF, eNR_NBKERNEL321NF, eNR_NBKERNEL322NF, eNR_NBKERNEL323NF, eNR_NBKERNEL324NF,
  86     eNR_NBKERNEL330NF, eNR_NBKERNEL331NF, eNR_NBKERNEL332NF, eNR_NBKERNEL333NF, eNR_NBKERNEL334NF,
  87     eNR_NBKERNEL400NF, eNR_NBKERNEL410NF, eNR_NBKERNEL430NF,
  88     eNR_NBKERNEL_NR,
  89     eNR_NBKERNEL_FREE_ENERGY = eNR_NBKERNEL_NR,
  90     eNR_NBKERNEL_ALLVSALL,
  91     eNR_NBKERNEL_ALLVSALLGB,
  92     eNR_NBKERNEL_OUTER,
  93     eNR_NBNXN_DIST2,
  94     eNR_NBNXN_LJ_RF,  eNR_NBNXN_LJ_RF_E,
  95     eNR_NBNXN_LJ_TAB, eNR_NBNXN_LJ_TAB_E,
  96     eNR_NBNXN_LJ,     eNR_NBNXN_LJ_E,
  97     eNR_NBNXN_RF,     eNR_NBNXN_RF_E,
  98     eNR_NBNXN_TAB,    eNR_NBNXN_TAB_E,
  99     eNR_NB14,
 100     eNR_BORN_RADII_STILL,     eNR_BORN_RADII_HCT_OBC,
 101     eNR_BORN_CHAINRULE,
 102     eNR_BORN_AVA_RADII_STILL, eNR_BORN_AVA_RADII_HCT_OBC,
 103     eNR_BORN_AVA_CHAINRULE,
 104     eNR_WEIGHTS,              eNR_SPREADQ,              eNR_SPREADQBSP,
 105     eNR_GATHERF,              eNR_GATHERFBSP,           eNR_FFT,
 106     eNR_CONV,                 eNR_SOLVEPME,eNR_NS,      eNR_RESETX,
 107     eNR_SHIFTX,               eNR_CGCM,                 eNR_FSUM,
 108     eNR_BONDS,                eNR_G96BONDS,             eNR_FENEBONDS,
 109     eNR_TABBONDS,             eNR_RESTRBONDS,           eNR_LINEAR_ANGLES,
 110     eNR_ANGLES,               eNR_G96ANGLES,            eNR_QANGLES,
 111     eNR_TABANGLES,            eNR_PROPER,               eNR_IMPROPER,
 112     eNR_RB,                   eNR_FOURDIH,              eNR_TABDIHS,
 113     eNR_DISRES,               eNR_ORIRES,               eNR_DIHRES,
 114     eNR_POSRES,               eNR_ANGRES,               eNR_ANGRESZ,
 115     eNR_MORSE,                eNR_CUBICBONDS,           eNR_WALLS,
 116     eNR_POLARIZE,             eNR_ANHARM_POL,
 117     eNR_WPOL,                 eNR_THOLE,                eNR_VIRIAL,
 118     eNR_UPDATE,               eNR_EXTUPDATE,            eNR_STOPCM,
 119     eNR_PCOUPL,               eNR_EKIN,                 eNR_LINCS,
 120     eNR_LINCSMAT,             eNR_SHAKE,                eNR_CONSTR_V,
 121     eNR_SHAKE_RIJ,            eNR_CONSTR_VIR,           eNR_SETTLE,
 122     eNR_VSITE2,               eNR_VSITE3,               eNR_VSITE3FD,
 123     eNR_VSITE3FAD,            eNR_VSITE3OUT,            eNR_VSITE4FD,
 124     eNR_VSITE4FDN,            eNR_VSITEN,               eNR_GB,
 125         eNR_CMAP,
 126     eNRNB
 127 };
 128
 129
 130 typedef struct {
 131   double n[eNRNB];
 132 } t_nrnb;
 133
 134
 135 typedef struct gmx_wallcycle *gmx_wallcycle_t;
 136
 137 #ifdef __cplusplus
 138 }
 139 #endif
 140
 141 #endif