ljcos_tcl.c

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/*
  Copyright (C) 2010,2011,2012,2013 The ESPResSo project
  Copyright (C) 2002,2003,2004,2005,2006,2007,2008,2009,2010 
    Max-Planck-Institute for Polymer Research, Theory Group
  
  This file is part of ESPResSo.
  
  ESPResSo is free software: you can redistribute it and/or modify
  it under the terms of the GNU General Public License as published by
  the Free Software Foundation, either version 3 of the License, or
  (at your option) any later version.
  
  ESPResSo is distributed in the hope that it will be useful,
  but WITHOUT ANY WARRANTY; without even the implied warranty of
  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
  GNU General Public License for more details.
  
  You should have received a copy of the GNU General Public License
  along with this program.  If not, see <http://www.gnu.org/licenses/>. 
*/

#include "utils.h"

#ifdef LJCOS
#include "ljcos.h"
#include "ljcos_tcl.h"
#include "parser.h"
#include "communication.h"

int tclprint_to_result_ljcosIA(Tcl_Interp *interp, int i, int j)
{
  char buffer[TCL_DOUBLE_SPACE];
  IA_parameters *data = get_ia_param(i, j);

  Tcl_PrintDouble(interp, data->LJCOS_eps, buffer);
  Tcl_AppendResult(interp, "lj-cos ", buffer, " ", (char *) NULL);
  Tcl_PrintDouble(interp, data->LJCOS_sig, buffer);
  Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
  Tcl_PrintDouble(interp, data->LJCOS_cut, buffer);
  Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
  Tcl_PrintDouble(interp, data->LJCOS_offset, buffer);
  Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
  Tcl_PrintDouble(interp, data->LJCOS_alfa, buffer);
  Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
  Tcl_PrintDouble(interp, data->LJCOS_beta, buffer);
  Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
  Tcl_PrintDouble(interp, data->LJCOS_rmin, buffer);
  Tcl_AppendResult(interp, buffer, " ", (char *) NULL);  
    
  return TCL_OK;
}

int tclcommand_inter_parse_ljcos(Tcl_Interp * interp,
                          int part_type_a, int part_type_b,
                          int argc, char ** argv)
{
  double tmp;
  double eps, sig, cut, offset;
  int change;

  if (argc < 5) {
    Tcl_AppendResult(interp, "lj-cos needs 4 parameters: "
                     "<ljcos_eps> <ljcos_sig> <ljcos_cut> <ljcos_offset>",
                     (char *) NULL);
    return 0;
  }

  /* copy lj-cos parameters */
  if ((! ARG_IS_D(1, eps))   ||
      (! ARG_IS_D(2, sig))   ||
      (! ARG_IS_D(3, cut))   ||
      (! ARG_IS_D(4, offset)    )) {
    Tcl_AppendResult(interp, "lj-cos needs 4 DOUBLE parameters: "
                     "<ljcos_eps> <ljcos_sig> <ljcos_cut> <ljcos_offset>",
                     (char *) NULL);
    return 0;
  }
  change = 5;

  /* fix for the inconsistency in the ljcos parameters.
     There are 7 parameters for ljcos, but you read in only four of them.
     The rest is calculated in lj_cos_set_params.
     This is a problem with the blockfile format (Mehmet) 
  */
  if (argc >= 8 && ARG_IS_D(5, tmp) && ARG_IS_D(6, tmp) && ARG_IS_D(7, tmp))
    change += 3;
  else
    Tcl_ResetResult(interp);

  if (lj_cos_set_params(part_type_a, part_type_b, eps, sig, cut, offset) == ES_ERROR) {
    Tcl_AppendResult(interp, "particle types must be non-negative", (char *) NULL);
    return 0;
  }

  return change;
}

#endif