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 enum { eNR_LJC,      eNR_QQ,           eNR_LJCRF,       eNR_QQRF,
  31        eNR_BHAM,     eNR_BHAMRF,       eNR_COULTAB,     eNR_TAB,
  32        eNR_BHAMTAB,  eNR_BHAMTAB_WAT,
  33        eNR_LJC_WAT,  eNR_QQ_WAT,       eNR_LJCRF_WAT,   eNR_QQRF_WAT,
  34        eNR_BHAM_WAT, eNR_BHAMRF_WAT,   eNR_COULTAB_WAT, eNR_TAB_WAT,
  35        eNR_LJC_FREE, eNR_BHAM_FREE,    eNR_LJC_EW,      eNR_QQ_EW,
  36        eNR_BHAM_EW,  eNR_LJC_WAT_EW,   eNR_QQ_WAT_EW,
  37        eNR_BHAM_WAT_EW,
  38        eNR_INLOOP,
  39        eNR_INL_IATOM=eNR_INLOOP,
  40        eNR_WEIGHTS,  eNR_SPREADQ,      eNR_SPREADQBSP,  eNR_GATHERF,
  41        eNR_GATHERFBSP,                 eNR_FFT,
  42        eNR_CONV,     eNR_SOLVEPME,
  43        eNR_NS,       eNR_RESETX,       eNR_SHIFTX,
  44        eNR_CGCM,     eNR_FSUM,
  45        eNR_BONDS,    eNR_G96BONDS,     eNR_ANGLES,      eNR_G96ANGLES,
  46        eNR_PROPER,
  47        eNR_IMPROPER, eNR_RB,
  48        eNR_DISRES,   eNR_POSRES,       eNR_ANGRES,      eNR_ANGRESZ,
  49        eNR_MORSE,    eNR_WPOL,
  50        eNR_VIRIAL,   eNR_UPDATE,       eNR_STOPCM,      eNR_PCOUPL, eNR_EKIN,
  51        eNR_LINCS,    eNR_LINCSMAT,
  52        eNR_SHAKE,    eNR_SHAKE_V,      eNR_SHAKE_RIJ,   eNR_SHAKE_VIR,
  53        eNR_SETTLE,   eNR_PSHAKEINITLD, eNR_PSHAKEINITMD, eNR_PSHAKE,
  54        eNR_DUM2,     eNR_DUM3,         eNR_DUM3FD,      eNR_DUM3FAD,
  55        eNR_DUM3OUT,  eNR_DUM4FD,
  56        eNRNB };
  57
  58 typedef struct {
  59   double n[eNRNB];
  60 } t_nrnb;
  61
  62