include/types/nrnb.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 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Green Red Orange Magenta Azure Cyan Skyblue
  28  */
  29
  30 #ifdef HAVE_CONFIG_H
  31 #include <config.h>
  32 #endif
  33
  34 /* Oh my god, it's full of loops!
  35  * There are quite a few innerloops, so they have been given numbers
  36  * instead of names. The first figure is the coulomb alternative, the
  37  * second vdw, the third the solvent opt and finally the fourth free
  38  * energy. 0 implies no, none or turned off. The other figugures mean:
  39  *                                     value
  40  * pos              1                   2           3             4
  41  * 1st Coul      Normal           Reaction-field  Table
  42  * 2nd Vdw       Lennard-Jones    Buckingham      Table        Bham-table
  43  * 3rd Sol       General solvent  Water           Water-Water
  44  * 4th FreeEner  Lambda           Softcore
  45  */
  46
  47 #define eNR_INLNONE -1
  48
  49 enum {
  50   eNR_INL0100, eNR_INL0110,
  51   eNR_INL0200, eNR_INL0210,
  52   eNR_INL0300, eNR_INL0310,
  53   eNR_INL0301, eNR_INL0302,
  54   eNR_INL0400, eNR_INL0410,
  55   eNR_INL0401, eNR_INL0402, eNR_INL1000, eNR_INL1010,
  56   eNR_INL1020, eNR_INL1030, eNR_INL1100, eNR_INL1110, eNR_INL1120,
  57   eNR_INL1130, eNR_INL1200, eNR_INL1210, eNR_INL1220, eNR_INL1230,
  58   eNR_INL1300, eNR_INL1310, eNR_INL1320, eNR_INL1330, eNR_INL1400,
  59   eNR_INL1410, eNR_INL1420, eNR_INL1430, eNR_INL2000, eNR_INL2010,
  60   eNR_INL2020, eNR_INL2030, eNR_INL2100, eNR_INL2110, eNR_INL2120,
  61   eNR_INL2130, eNR_INL2200, eNR_INL2210, eNR_INL2220, eNR_INL2230,
  62   eNR_INL2300, eNR_INL2310, eNR_INL2320, eNR_INL2330, eNR_INL2400,
  63   eNR_INL2410, eNR_INL2420, eNR_INL2430, eNR_INL3000, eNR_INL3001,
  64   eNR_INL3002, eNR_INL3010, eNR_INL3020, eNR_INL3030, eNR_INL3100,
  65   eNR_INL3110, eNR_INL3120, eNR_INL3130, eNR_INL3200, eNR_INL3210,
  66   eNR_INL3220, eNR_INL3230, eNR_INL3300, eNR_INL3301, eNR_INL3302,
  67   eNR_INL3310, eNR_INL3320, eNR_INL3330, eNR_INL3400, eNR_INL3401,
  68   eNR_INL3402, eNR_INL3410, eNR_INL3420, eNR_INL3430, eNR_INLOOP,
  69   eNR_INL_IATOM=eNR_INLOOP,
  70   eNR_WEIGHTS,              eNR_SPREADQ,              eNR_SPREADQBSP,
  71   eNR_GATHERF,              eNR_GATHERFBSP,           eNR_FFT,
  72   eNR_CONV,                 eNR_SOLVEPME,eNR_NS,      eNR_RESETX,
  73   eNR_SHIFTX,               eNR_CGCM,                 eNR_FSUM,
  74   eNR_BONDS,                eNR_G96BONDS,             eNR_ANGLES,
  75   eNR_G96ANGLES,            eNR_PROPER,               eNR_IMPROPER,
  76   eNR_RB,                   eNR_DISRES,               eNR_POSRES,
  77   eNR_ANGRES,               eNR_ANGRESZ,              eNR_MORSE,
  78   eNR_CUBICBONDS,           eNR_WPOL,                 eNR_VIRIAL,
  79   eNR_UPDATE,               eNR_EXTUPDATE,            eNR_STOPCM,
  80   eNR_PCOUPL,               eNR_EKIN,                 eNR_LINCS,
  81   eNR_LINCSMAT,             eNR_SHAKE,                eNR_SHAKE_V,
  82   eNR_SHAKE_RIJ,            eNR_SHAKE_VIR,            eNR_SETTLE,
  83   eNR_PSHAKEINITLD,         eNR_PSHAKEINITMD,         eNR_PSHAKE,
  84   eNR_DUM2,                 eNR_DUM3,                 eNR_DUM3FD,
  85   eNR_DUM3FAD,              eNR_DUM3OUT,              eNR_DUM4FD,
  86   eNRNB
  87 };
  88
  89
  90 typedef struct {
  91   double n[eNRNB];
  92 } t_nrnb;
  93
  94