src/tools/pinput.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
  24  * be called official GROMACS. Details are found in the README & COPYING
  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  * Green Red Orange Magenta Azure Cyan Skyblue
  34  */
  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 #include "paramio.h"
  40 #include "pinput.h"
  41
  42 #define PPIN \
  43   ITYPE("nframes",              p->nframes,        1) \
  44   ETYPE("optimize",             p->nSel)              \
  45         "radius", "twist", "rise", "len", "nhx", "dipole", "rms", "cphi", NULL, \
  46   ETYPE("funct",                p->funct)              \
  47         "MC", "RECOMB", "PROPTRJ", NULL, \
  48   ITYPE("nsteps",               p->nsteps,         100) \
  49   ITYPE("nev",                  p->nev,            10) \
  50   ITYPE("nskip",                p->nskip,          0) \
  51   STYPE("projection",           p->base,           "WEDPRJVEC10.DAT") \
  52   STYPE("recomb",               p->recomb,         "WEDRECOMB10.DAT") \
  53   STYPE("gamma",                p->gamma,          "WEDGAMMA10.DAT") \
  54   RTYPE("stepsize",             p->step,           0.1) \
  55   RTYPE("tolerance",            p->tol,            1e-6) \
  56   RTYPE("ref-fluc",             p->v0,             1e-3) \
  57   NULL
  58
  59 void read_inp(char *fnin,char *fnout,t_pinp *p)
  60 {
  61   read_params(fnin,PPIN);
  62   write_params(fnout,PPIN);
  63 }