src/kernel/ffscan.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
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  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 #include <math.h>
  40 #include "typedefs.h"
  41 #include "macros.h"
  42 #include "copyrite.h"
  43 #include "main.h"
  44 #include "statutil.h"
  45 #include "futil.h"
  46 #include "smalloc.h"
  47 #include "string2.h"
  48 #include "edsam.h"
  49 #include "mdrun.h"
  50 #include "strdb.h"
  51 #include "index.h"
  52 #include "xmdrun.h"
  53 #include "vec.h"
  54
  55 int main(int argc,char *argv[])
  56 {
  57   static char *desc[] = {
  58     "The ffscan program performs a single point energy and force calculation",
  59     "in which the force field is modified. This way a range of parameters can",
  60     "be changed and tested for reproduction of e.g. quantum chemical or",
  61     "experimental data. A grid scan over the parameters is done as specified",
  62     "using command line arguments. All parameters that reproduce the energy",
  63     "within a given absolute tolerance are printed to a log file.[PAR]",
  64     "Obviously polarizable models can be used, and shell optimisation is",
  65     "performed if necessary. Also, like in mdrun table functions can be used",
  66     "for user defined potential functions.[PAR]",
  67     "If the option -ga with appropriate file is passed, a genetic algorithm will",
  68     "be used rather than a grid scan."
  69   };
  70   t_commrec    *cr;
  71   static t_filenm fnm[] = {
  72     { efTPX, NULL,      NULL,       ffREAD  },
  73     { efLOG, "-g",      "md",       ffWRITE },
  74     { efXVG, "-table",  "table",    ffOPTRD },
  75     { efDAT, "-parm",   "params",   ffREAD  },
  76     { efDAT, "-ga",     "genalg",   ffOPTRD },
  77     { efGRO, "-c",      "junk",     ffWRITE },
  78     { efEDR, "-e",      "junk",     ffWRITE },
  79     { efTRN, "-o",      "junk",     ffWRITE }
  80   };
  81 #define NFILE asize(fnm)
  82
  83   /* Command line options !                         */
  84   static t_ffscan ff = {
  85     /* tol      */   0.1,
  86     /* f_max    */ 100.0,
  87     /* npow     */  12.0,
  88     /* epot     */   0.0,
  89     /* fac_epot */   1.0,
  90     /* fac_pres */   0.1,
  91     /* fac_msf  */   0.1,
  92     /* pres     */   1.0,
  93     /* molsize  */   1,
  94     /* nmol     */   1,
  95     /* bComb    */   TRUE,
  96     /* bVerbose */   FALSE,
  97     /* bLogEps  */   FALSE
  98   };
  99   static char *loadx=NULL,*loady=NULL,*loadz=NULL;
 100   static t_pargs pa[] = {
 101     { "-tol",   FALSE, etREAL, {&ff.tol},   "Energy tolerance (kJ/mol) (zero means everything is printed)" },
 102     { "-fmax",  FALSE, etREAL, {&ff.f_max},  "Force tolerance (zero means everything is printed)" },
 103     { "-comb",  FALSE, etBOOL, {&ff.bComb},    "Use combination rules" },
 104     { "-npow",  FALSE, etREAL, {&ff.npow},     "Power for LJ in case of table use" },
 105     { "-logeps",FALSE, etBOOL, {&ff.bLogEps},  "Use a logarithmic scale for epsilon" },
 106     { "-v",     FALSE, etBOOL, {&ff.bVerbose}, "Be loud and noisy" },
 107     { "-epot",  FALSE, etREAL, {&ff.epot},     "Target energy (kJ/mol)" },
 108     { "-fepot", FALSE, etREAL, {&ff.fac_epot}, "Factor for scaling energy violations (0 turns energy contribution off)" },
 109     { "-pres",  FALSE, etREAL, {&ff.pres},     "Value for reference pressure" },
 110     { "-fpres", FALSE, etREAL, {&ff.fac_pres}, "Factor for scaling pressure violations (0 turns pressure contribution off)" },
 111     { "-fmsf",  FALSE, etREAL, {&ff.fac_msf},  "Factor for scaling mean square force violations (0 turns MSF contribution off)" },
 112     { "-molsize",FALSE,etINT,  {&ff.molsize},  "Number of atoms per molecule" },
 113     { "-nmol",  FALSE, etINT,  {&ff.nmol},     "Number of molecules (Epot is divided by this value!)" }
 114   };
 115 #define NPA asize(pa)
 116   unsigned  long Flags = 0;
 117   gmx_edsam_t ed=NULL;
 118   FILE      *fplog;
 119
 120   ivec ddxyz = { 1,1,1 };
 121
 122   cr = init_par(&argc,&argv);
 123
 124   ff.bVerbose = ff.bVerbose && MASTER(cr);
 125 #if 0
 126   snew(ed,1);
 127   ed->eEDtype=eEDnone;
 128 #endif
 129
 130   if (MASTER(cr))
 131     CopyRight(stderr,argv[0]);
 132
 133   parse_common_args(&argc,argv,PCA_BE_NICE,NFILE,fnm,
 134                     NPA,pa,asize(desc),desc,0,NULL);
 135
 136   if (ff.npow <= 6.0)
 137     gmx_fatal(FARGS,"Can not have repulsion with smaller exponent than 6");
 138   if (ff.nmol < 1)
 139     gmx_fatal(FARGS,"Can not fit %d molecules",ff.nmol);
 140
 141   gmx_log_open(ftp2fn(efLOG,NFILE,fnm),cr,FALSE,0,&fplog);
 142
 143   if (MASTER(cr)) {
 144     CopyRight(fplog,argv[0]);
 145     please_cite(fplog,"Lindahl2001a");
 146     please_cite(fplog,"Berendsen95a");
 147   }
 148
 149   set_ffvars(&ff);
 150
 151   Flags = (Flags | MD_FFSCAN);
 152
 153   mdrunner(fplog,cr,NFILE,fnm,ff.bVerbose,FALSE,
 154            ddxyz,0,0,0,loadx,loady,loadz,1,
 155            0,0,Flags);
 156   if (gmx_parallel_env_initialized())
 157     gmx_finalize(cr);
 158
 159   gmx_log_close(fplog);
 160
 161   return 0;
 162 }
 163