src/tools/pinput.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  * Great Red Oystrich Makes All Chemists Sane
  28  */
  29 static char *SRCID_pinput_c = "$Id$";
  30
  31 #include "paramio.h"
  32 #include "pinput.h"
  33
  34 #define PPIN \
  35   ITYPE("nframes",              p->nframes,        1) \
  36   ETYPE("optimize",             p->nSel)              \
  37         "radius", "twist", "rise", "len", "nhx", "dipole", "rms", "cphi", NULL, \
  38   ETYPE("funct",                p->funct)              \
  39         "MC", "RECOMB", "PROPTRJ", NULL, \
  40   ITYPE("nsteps",               p->nsteps,         100) \
  41   ITYPE("nev",                  p->nev,            10) \
  42   ITYPE("nskip",                p->nskip,          0) \
  43   STYPE("projection",           p->base,           "WEDPRJVEC10.DAT") \
  44   STYPE("recomb",               p->recomb,         "WEDRECOMB10.DAT") \
  45   STYPE("gamma",                p->gamma,          "WEDGAMMA10.DAT") \
  46   RTYPE("stepsize",             p->step,           0.1) \
  47   RTYPE("tolerance",            p->tol,            1e-6) \
  48   RTYPE("ref-fluc",             p->v0,             1e-3) \
  49   NULL
  50
  51 void read_inp(char *fnin,char *fnout,t_pinp *p)
  52 {
  53   read_params(fnin,PPIN);
  54   write_params(fnout,PPIN);
  55 }