src/gmxlib/ifunc.c

   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 static char *SRCID_ifunc_c = "$Id$";
  30
  31 #include "typedefs.h"
  32 #include "bondf.h"
  33 #include "disre.h"
  34
  35 #define def_bonded(str,lstr,nra,nrpa,nrpb,ind,func)\
  36    {str,lstr,(nra),(nrpa),(nrpb),IF_BOND,                        (ind),(func)}
  37
  38 #define  def_angle(str,lstr,nra,nrpa,nrpb,ind,func)\
  39    {str,lstr,(nra),(nrpa),(nrpb),IF_BOND | IF_ATYPE,(ind),(func)}
  40
  41 #define   def_bond(str,lstr,nra,nrpa,nrpb,ind,func)\
  42    {str,lstr,(nra),(nrpa),(nrpb),IF_BOND | IF_CONNECT | IF_BTYPE,(ind),(func)}
  43
  44 #define  def_dummy(str,lstr,nra,nrpa)\
  45    {str,lstr,(nra),(nrpa),     0,IF_DUMMY | IF_CONNECT,     -1, unimplemented}
  46
  47 #define    def_shk(str,lstr,nra,nrpa,nrpb)\
  48    {str,lstr,(nra),(nrpa),(nrpb),IF_CONSTRAINT,             -1, unimplemented}
  49
  50 #define def_shkcon(str,lstr,nra,nrpa,nrpb)\
  51    {str,lstr,(nra),(nrpa),(nrpb),IF_CONSTRAINT | IF_CONNECT,-1, unimplemented}
  52
  53 #define     def_nb(str,lstr,nra, nrp)\
  54    {str,lstr,(nra), (nrp),     0,IF_NULL,                    -1,unimplemented}
  55
  56 #define   def_nofc(str,lstr)\
  57    {str,lstr,    0,     0,     0,IF_NULL,                    -1,unimplemented}
  58
  59 /* this MUST correspond to the enum in include/types/idef.h */
  60 t_interaction_function interaction_function[F_NRE]=
  61 {
  62   def_bond   ("BONDS",    "Bond",            2, 2, 2,  eNR_BONDS,  bonds    ),
  63   def_bond   ("G96BONDS", "G96Bond",         2, 2, 2,  eNR_BONDS,  g96bonds ),
  64   def_bond   ("MORSE",    "Morse",           2, 3, 0,  eNR_MORSE, morsebonds),
  65   def_angle  ("ANGLES",   "Angle",           3, 2, 2,  eNR_ANGLES, angles   ),
  66   def_angle  ("G96ANGLES","G96Angle",        3, 2, 2,  eNR_ANGLES, g96angles),
  67   def_bonded ("PDIHS",    "Proper Dih.",     4, 3, 3,  eNR_PROPER, pdihs    ),
  68   def_bonded ("RBDIHS",   "Ryckaert-Bell.",  4, 6, 0,  eNR_RB, rbdihs       ),
  69   def_bonded ("IDIHS",    "Improper Dih.",   4, 2, 2,  eNR_IMPROPER,idihs   ),
  70   def_bonded ("LJ14",     "LJ-14",           2, 2, 2,  eNR_LJC, do_14       ),
  71   def_nofc   ("COUL14",   "Coulomb-14"       ),
  72   def_nb     ("LJ",       "LJ",              2, 2      ),
  73   def_nb     ("BHAM",     "BuckingHam",      2, 3      ),
  74   def_nofc   ("LJLR",     "LJ (LR)"          ),
  75   def_nofc   ("DISPCORR", "Disper. corr."    ),
  76   def_nofc   ("SR",       "Coulomb (SR)"     ),
  77   def_nofc   ("LR",       "Coulomb (LR)"     ),
  78   def_bonded ("WATERPOL", "Water Pol.",      1, 6, 0,  eNR_WPOL,   water_pol),
  79   def_bonded ("POSRES",   "Position Rest.",  1, 3, 0,  eNR_POSRES, posres   ),
  80   def_bonded ("DISRES",   "Dis. Res",        2, 6, 0,  eNR_DISRES, ta_disres),
  81   def_bonded ("ANGRES",   "Angle Rest.",     4, 3, 3,  eNR_ANGRES, angres   ),
  82   def_bonded ("ANGRESZ",  "Angle Rest. Z",   2, 3, 3,  eNR_ANGRESZ,angresz  ),
  83   def_shkcon ("CONSTR",   "Constraint",      2, 1, 1   ),
  84   def_shk    ("CONSTRNC", "Constr. No Conn.",2, 1, 1   ),
  85   def_shk    ("SETTLE",   "Settle",          1, 2, 0   ),
  86   def_dummy  ("DUMMY2",   "Dummy2",          3, 1      ),
  87   def_dummy  ("DUMMY3",   "Dummy3",          4, 2      ),
  88   def_dummy  ("DUMMY3FD", "Dummy3fd",        4, 2      ),
  89   def_dummy  ("DUMMY3FAD","Dummy3fad",       4, 2      ),
  90   def_dummy  ("DUMMY3OUT","Dummy3out",       4, 3      ),
  91   def_dummy  ("DUMMY4FD", "Dummy4fd",        5, 3      ),
  92   def_nofc   ("EPOT",     "Potential"        ),
  93   def_nofc   ("EKIN",     "Kinetic En."      ),
  94   def_nofc   ("ETOT",     "Total Energy"     ),
  95   def_nofc   ("TEMP",     "Temperature"      ),
  96   def_nofc   ("PRES",     "Pressure"         ),
  97   def_nofc   ("DV/DL",    "dVpot/dlambda"    ),
  98   def_nofc   ("DK/DL",    "dEkin/dlambda"    )
  99 };
 100
 101 bool have_interaction(t_idef *idef,int ftype)
 102 {
 103   int i;
 104
 105   for(i=0; (i<idef->ntypes); i++)
 106     if (idef->functype[i] == ftype)
 107       return TRUE;
 108   return FALSE;
 109 }