src/gmxlib/ifunc.c

   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  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
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  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * GROningen Mixture of Alchemy and Childrens' Stories
  34  */
  35 /* This file is completely threadsafe - keep it that way! */
  36 #ifdef HAVE_CONFIG_H
  37 #include <config.h>
  38 #endif
  39
  40
  41 #include "typedefs.h"
  42 #include "bondf.h"
  43 #include "disre.h"
  44 #include "orires.h"
  45 #include "genborn.h"
  46
  47
  48 #define  def_bonded(str,lstr,nra,nrpa,nrpb,ind,func)\
  49    {str,lstr,(nra),(nrpa),(nrpb),IF_BOND,                        (ind),(func)}
  50
  51 #define  def_bondedz(str,lstr,nra,nrpa,nrpb,ind,func)\
  52    {str,lstr,(nra),(nrpa),(nrpb),IF_BOND | IF_LIMZERO,           (ind),(func)}
  53
  54 #define  def_bondedt(str,lstr,nra,nrpa,nrpb,ind,func)\
  55    {str,lstr,(nra),(nrpa),(nrpb),IF_BOND | IF_TABULATED,         (ind),(func)}
  56
  57 #define  def_bondedtz(str,lstr,nra,nrpa,nrpb,ind,func)\
  58    {str,lstr,(nra),(nrpa),(nrpb),IF_BOND | IF_TABULATED | IF_LIMZERO,(ind),(func)}
  59
  60 #define   def_angle(str,lstr,nra,nrpa,nrpb,ind,func)\
  61    {str,lstr,(nra),(nrpa),(nrpb),IF_BOND | IF_ATYPE,(ind),(func)}
  62
  63 #define    def_bond(str,lstr,nra,nrpa,nrpb,ind,func)\
  64    {str,lstr,(nra),(nrpa),(nrpb),IF_BOND | IF_CHEMBOND | IF_BTYPE,(ind),(func)}
  65
  66 #define    def_bondt(str,lstr,nra,nrpa,nrpb,ind,func)\
  67    {str,lstr,(nra),(nrpa),(nrpb),IF_BOND | IF_CHEMBOND | IF_TABULATED,(ind),(func)}
  68
  69 #define  def_bondnb(str,lstr,nra,nrpa,nrpb,ind,func)\
  70    {str,lstr,(nra),(nrpa),(nrpb),IF_BOND | IF_CHEMBOND,(ind),(func)}
  71
  72 #define   def_vsite(str,lstr,nra,nrpa)\
  73    {str,lstr,(nra),(nrpa),     0,IF_VSITE,                  -1, unimplemented}
  74
  75 #define     def_shk(str,lstr,nra,nrpa,nrpb)\
  76    {str,lstr,(nra),(nrpa),(nrpb),IF_CONSTRAINT,             -1, unimplemented}
  77
  78 #define   def_shkcb(str,lstr,nra,nrpa,nrpb)\
  79    {str,lstr,(nra),(nrpa),(nrpb),IF_CONSTRAINT | IF_CHEMBOND,-1, unimplemented}
  80
  81 #define      def_nb(str,lstr,nra, nrp)\
  82    {str,lstr,(nra), (nrp),     0,IF_NULL,                    -1,unimplemented}
  83
  84 #define    def_nofc(str,lstr)\
  85    {str,lstr,    0,     0,     0,IF_NULL,                    -1,unimplemented}
  86
  87 /* this MUST correspond to the enum in include/types/idef.h */
  88 const t_interaction_function interaction_function[F_NRE]=
  89 {
  90   def_bond    ("BONDS",    "Bond",            2, 2, 2,  eNR_BONDS,  bonds         ),
  91   def_bond    ("G96BONDS", "G96Bond",         2, 2, 2,  eNR_BONDS,  g96bonds      ),
  92   def_bond    ("MORSE",    "Morse",           2, 3, 3,  eNR_MORSE,  morse_bonds   ),
  93   def_bond    ("CUBICBONDS","Cubic Bonds",    2, 3, 0,  eNR_CUBICBONDS, cubic_bonds),
  94   def_bondnb  ("CONNBONDS","Connect Bonds",   2, 0, 0,  0,      unimplemented     ),
  95   def_bonded  ("HARMONIC", "Harmonic Pot.",   2, 2, 2,  eNR_BONDS,  bonds         ),
  96   def_bondnb  ("FENEBONDS", "FENE Bonds",     2, 2, 0,  eNR_FENEBONDS, FENE_bonds ),
  97   def_bondt   ("TABBONDS", "Tab. Bonds",      2, 2, 2,  eNR_TABBONDS, tab_bonds   ),
  98   def_bondedtz("TABBONDSNC", "Tab. Bonds NC", 2, 2, 2,  eNR_TABBONDS, tab_bonds   ),
  99   def_bonded  ("RESTRAINTPOT", "Restraint Pot.", 2, 4, 4,  eNR_RESTRBONDS,  restraint_bonds ),
 100   def_angle   ("ANGLES",   "Angle",           3, 2, 2,  eNR_ANGLES, angles        ),
 101   def_angle   ("G96ANGLES","G96Angle",        3, 2, 2,  eNR_ANGLES, g96angles     ),
 102   def_angle   ("LINEAR_ANGLES", "Lin. Angle", 3, 2, 2,  eNR_LINEAR_ANGLES, linear_angles ),
 103   def_bonded  ("CROSS_BOND_BOND", "Bond-Cross", 3, 3, 0,0,          cross_bond_bond ),
 104   def_bonded  ("CROSS_BOND_ANGLE","BA-Cross",   3, 4, 0,0,          cross_bond_angle ),
 105   def_angle   ("UREY_BRADLEY","U-B",          3, 4, 4,  0,          urey_bradley ),
 106   def_angle   ("QANGLES","Quartic Angles",    3, 6, 0,  eNR_QANGLES, quartic_angles ),
 107   def_bondedt ("TABANGLES", "Tab. Angles",    3, 2, 2,  eNR_TABANGLES, tab_angles ),
 108   def_bonded  ("PDIHS",    "Proper Dih.",     4, 3, 3,  eNR_PROPER, pdihs         ),
 109   def_bonded  ("RBDIHS",   "Ryckaert-Bell.",  4, 6, 6,  eNR_RB, rbdihs            ),
 110   def_bonded  ("FOURDIHS", "Fourier Dih.",    4, 4, 4,  eNR_FOURDIH, rbdihs       ),
 111   def_bonded  ("IDIHS",    "Improper Dih.",   4, 2, 2,  eNR_IMPROPER,idihs        ),
 112   def_bonded  ("PIDIHS",   "Improper Dih.",   4, 3, 3,  eNR_PROPER, pdihs         ),
 113   def_bondedt ("TABDIHS", "Tab. Dih.",        4, 2, 2,  eNR_TABDIHS, tab_dihs     ),
 114   def_bonded  ("CMAP",  "CMAP Dih.",          5, -1, -1,  eNR_CMAP,   unimplemented ),
 115   def_bonded  ("GB12",     "GB 1-2 Pol.",     2, 4, 0,  eNR_GB,     unimplemented ),
 116   def_bonded  ("GB13",     "GB 1-3 Pol.",     2, 4, 0,  eNR_GB,     unimplemented ),
 117   def_bonded  ("GB14",     "GB 1-4 Pol.",     2, 4, 0,  eNR_GB,     unimplemented ),
 118   def_nofc    ("GBPOL",    "GB Polarization" ),
 119   def_nofc    ("NPSOLVATION", "Nonpolar Sol." ),
 120   def_bondedz ("LJ14",     "LJ-14",           2, 2, 2,  eNR_NB14,   unimplemented ),
 121   def_nofc    ("COUL14",   "Coulomb-14"                                           ),
 122   def_bondedz ("LJC14_Q",  "LJC-14 q",        2, 5, 0,  eNR_NB14,   unimplemented ),
 123   def_bondedz ("LJC_NB",   "LJC Pairs NB",    2, 4, 0,  eNR_NB14,   unimplemented ),
 124   def_nb      ("LJ_SR",    "LJ (SR)",         2, 2                                ),
 125   def_nb      ("BHAM",     "Buck.ham (SR)",   2, 3                                ),
 126   def_nofc    ("LJ_LR",    "LJ (LR)"                                              ),
 127   def_nofc    ("BHAM_LR",  "Buck.ham (LR)"                                        ),
 128   def_nofc    ("DISPCORR", "Disper. corr."                                        ),
 129   def_nofc    ("COUL_SR",  "Coulomb (SR)"                                         ),
 130   def_nofc    ("COUL_LR",  "Coulomb (LR)"                                         ),
 131   def_nofc    ("RF_EXCL",  "RF excl."                                             ),
 132   def_nofc    ("COUL_RECIP", "Coul. recip."                                       ),
 133   def_nofc    ("DPD",      "DPD"                                                  ),
 134   def_bondnb  ("POLARIZATION", "Polarization",2, 1, 0,  0,          polarize      ),
 135   def_bonded  ("WATERPOL", "Water Pol.",      5, 6, 0,  eNR_WPOL,   water_pol     ),
 136   def_bonded  ("THOLE",    "Thole Pol.",      4, 3, 0,  eNR_THOLE,  thole_pol     ),
 137   def_bondnb  ("ANHARM_POL", "Anharm. Pol.",2, 3, 0, 0,          anharm_polarize      ),
 138   def_bonded  ("POSRES",   "Position Rest.",  1, 3, 3,  eNR_POSRES, unimplemented ),
 139   def_bonded  ("DISRES",   "Dis. Rest.",      2, 6, 0,  eNR_DISRES, ta_disres     ),
 140   def_nofc    ("DISRESVIOL",   "D.R.Viol. (nm)"                                       ),
 141   def_bonded  ("ORIRES",   "Orient. Rest.",   2, 6, 0,  eNR_ORIRES, orires        ),
 142   def_nofc    ("ORDEV",    "Ori. R. RMSD"                                         ),
 143   def_bonded  ("ANGRES",   "Angle Rest.",     4, 3, 3,  eNR_ANGRES, angres        ),
 144   def_bonded  ("ANGRESZ",  "Angle Rest. Z",   2, 3, 3,  eNR_ANGRESZ,angresz       ),
 145   def_bonded  ("DIHRES",   "Dih. Rest.",      4, 3, 3,  eNR_DIHRES, dihres        ),
 146   def_nofc    ("DIHRESVIOL",  "Dih. Rest. Viol."                                     ), /* obsolete */
 147   def_shkcb   ("CONSTR",   "Constraint",      2, 1, 1                             ),
 148   def_shk     ("CONSTRNC", "Constr. No Conn.",2, 1, 1                             ),
 149   def_shkcb   ("SETTLE",   "Settle",          3, 2, 0                             ),
 150   def_vsite   ("VSITE2",   "Virtual site 2",  3, 1                                ),
 151   def_vsite   ("VSITE3",   "Virtual site 3",  4, 2                                ),
 152   def_vsite   ("VSITE3FD", "Virtual site 3fd",4, 2                                ),
 153   def_vsite   ("VSITE3FAD","Virtual site 3fad",4, 2                               ),
 154   def_vsite   ("VSITE3OUT","Virtual site 3out",4, 3                               ),
 155   def_vsite   ("VSITE4FD", "Virtual site 4fd", 5, 3                               ),
 156   def_vsite   ("VSITE4FDN","Virtual site 4fdn",5, 3                               ),
 157   def_vsite   ("VSITEN",   "Virtual site N",   2, 2                               ),
 158   def_nofc    ("COM_PULL", "COM Pull En."     ),
 159   def_nofc    ("EQM",      "Quantum En."      ),
 160   def_nofc    ("EPOT",     "Potential"        ),
 161   def_nofc    ("EKIN",     "Kinetic En."      ),
 162   def_nofc    ("ETOT",     "Total Energy"     ),
 163   def_nofc    ("ECONS",    "Conserved En."    ),
 164   def_nofc    ("TEMP",     "Temperature"      ),
 165   def_nofc    ("VTEMP",    "Vir. Temp."       ),
 166   /* Note that pressure names can not be more than 8 char's,
 167    * because " (bar)" is appended to them.
 168    */
 169   def_nofc    ("PDISPCORR","Pres. DC"         ),
 170   def_nofc    ("PRES",     "Pressure"         ),
 171   def_nofc    ("DH/DL_CON","dH/dl constr."    ), /* obsolete */
 172   def_nofc    ("DV/DL",    "dVremain/dl"      ),
 173   def_nofc    ("DK/DL",    "dEkin/dl"         ),
 174   def_nofc    ("DVC/DL",   "dVcoul/dl"        ),
 175   def_nofc    ("DVV/DL",   "dVvdw/dl"         ),
 176   def_nofc    ("DVB/DL",   "dVbonded/dl"      ),
 177   def_nofc    ("DVR/DL",   "dVrestraint/dl"   ),
 178   def_nofc    ("DVT/DL",   "dVtemperature/dl" )
 179 };