Exemplos de tclcommand_inter_coulomb_parse_p3m_opt_params em C++ (Cpp)

Exemplo n.º 1

Arquivo: interaction_data_tcl.c Projeto: gizeminci/PARALLEL

int tclcommand_inter_parse_coulomb(Tcl_Interp * interp, int argc, char ** argv)
{
  double d1;

  Tcl_ResetResult(interp);

  if(argc == 0) {
    tclprint_to_result_CoulombIA(interp);
    return TCL_OK;
  }
  
  if (! ARG0_IS_D(d1)) {
#ifdef P3M
    Tcl_ResetResult(interp);
    if (ARG0_IS_S("elc") && ((coulomb.method == COULOMB_P3M) || (coulomb.method == COULOMB_ELC_P3M)))
      return tclcommand_inter_coulomb_parse_elc_params(interp, argc - 1, argv + 1);
    if (coulomb.method == COULOMB_P3M)
      return tclcommand_inter_coulomb_parse_p3m_opt_params(interp, argc, argv);
    else {
      Tcl_AppendResult(interp, "expect: inter coulomb <bjerrum>",
		       (char *) NULL);
      return TCL_ERROR;
    }
#else
    return TCL_ERROR;
#endif
  }

  if (coulomb_set_bjerrum(d1) == TCL_ERROR) {
    Tcl_AppendResult(interp, argv[0], "bjerrum length must be positive",
		     (char *) NULL);
    return TCL_ERROR;
  }
    
  argc -= 1;
  argv += 1;

  if (d1 == 0.0 && argc == 0) {
    mpi_bcast_coulomb_params();
    return TCL_OK;
  }

  if(argc < 1) {
    Tcl_AppendResult(interp, "wrong # args for inter coulomb.",
		     (char *) NULL);
    mpi_bcast_coulomb_params();
    return TCL_ERROR;
  }

  /* check method */

#define REGISTER_COULOMB(name, parser)			\
  if(ARG0_IS_S(name))					\
    return parser(interp, argc-1, argv+1);

#ifdef P3M
  REGISTER_COULOMB("p3m", tclcommand_inter_coulomb_parse_p3m);
#endif

  REGISTER_COULOMB("dh", tclcommand_inter_coulomb_parse_dh);    

  if(ARG0_IS_S("rf")) return tclcommand_inter_coulomb_parse_rf(interp, argc-1, argv+1,COULOMB_RF);

  if(ARG0_IS_S("inter_rf")) return tclcommand_inter_coulomb_parse_rf(interp, argc-1, argv+1,COULOMB_INTER_RF);

  REGISTER_COULOMB("mmm1d", tclcommand_inter_coulomb_parse_mmm1d);

  REGISTER_COULOMB("mmm2d", tclcommand_inter_coulomb_parse_mmm2d);

  REGISTER_COULOMB("maggs", tclcommand_inter_coulomb_parse_maggs);

  REGISTER_COULOMB("memd", tclcommand_inter_coulomb_parse_maggs);

  /* fallback */
  coulomb.method  = COULOMB_NONE;
  coulomb.bjerrum = 0.0;

  mpi_bcast_coulomb_params();

  Tcl_AppendResult(interp, "do not know coulomb method \"",argv[0],
		   "\": coulomb switched off", (char *) NULL);
  
  return TCL_ERROR;
}

Exemplo n.º 2

Arquivo: p3m_tcl.cpp Projeto: Clemson-MSE/espresso

int tclcommand_inter_coulomb_parse_p3m_tune(Tcl_Interp * interp, int argc, char ** argv, int adaptive)
{
  int cao = -1, n_interpol = -1;
  double r_cut = -1, accuracy = -1;
  int mesh[3];
  IntList il;
  init_intlist(&il);
  mesh[0] = -1;
  mesh[1] = -1;
  mesh[2] = -1;
  
  while(argc > 0) {
    if(ARG0_IS_S("r_cut")) {
      if (! (argc > 1 && ARG1_IS_D(r_cut) && r_cut >= -1)) {
	Tcl_AppendResult(interp, "r_cut expects a positive double",
			 (char *) NULL);
	return TCL_ERROR;
      }
      
    } else if(ARG0_IS_S("mesh")) {
      if(! ARG_IS_I(1, mesh[0])) {
        Tcl_ResetResult(interp);
        if( ! ARG_IS_INTLIST(1, il) || !(il.n == 3) ) {
          Tcl_AppendResult(interp, "integer or integer list of length 3 expected", (char *) NULL);
          return TCL_ERROR;
        } else {
            mesh[0] = il.e[0];
            mesh[1] = il.e[1];
            mesh[2] = il.e[2];
        }
      } else if(! (argc > 1 && mesh[0] >= -1)) {
  Tcl_AppendResult(interp, "mesh expects an integer >= -1",
          (char *) NULL);
  return TCL_ERROR;
        }
    } else if(ARG0_IS_S("cao")) {
      if(! (argc > 1 && ARG1_IS_I(cao) && cao >= -1 && cao <= 7)) {
        Tcl_AppendResult(interp, "cao expects an integer between -1 and 7",
              (char *) NULL);
        return TCL_ERROR;
      } 
    } else if(ARG0_IS_S("accuracy")) {
      if(! (argc > 1 && ARG1_IS_D(accuracy) && accuracy > 0)) {
        Tcl_AppendResult(interp, "accuracy expects a positive double",
              (char *) NULL);
        return TCL_ERROR;
      }

    } else if (ARG0_IS_S("n_interpol")) {
      if (! (argc > 1 && ARG1_IS_I(n_interpol) && n_interpol >= 0)) {
        Tcl_AppendResult(interp, "n_interpol expects an nonnegative integer", (char *) NULL);
        return TCL_ERROR;
      }
    }
    /* unknown parameter. Probably one of the optionals */
    else break;
    
    argc -= 2;
    argv += 2;
  }
  
  
  if ( (mesh[0]%2 != 0 && mesh[0] != -1) || (mesh[1]%2 != 0 && mesh[1] != -1) || (mesh[2]%2 != 0 && mesh[2] != -1) ) {
        printf ("y cond me %d %d %d\n", mesh[1], mesh[1]%2 != 0, mesh[1] != -1);
 // if ( ( mesh[0]%2 != 0) && (mesh[0] != -1) ) {
    Tcl_AppendResult(interp, "P3M requires an even number of mesh points in all directions", (char *) NULL);
    return TCL_ERROR;
  }
  p3m_set_tune_params(r_cut, mesh, cao, -1.0, accuracy, n_interpol);

  /* check for optional parameters */
  if (argc > 0) {
    if (tclcommand_inter_coulomb_parse_p3m_opt_params(interp, argc, argv) == TCL_ERROR)
      return TCL_ERROR;
  }

  /* do the tuning */
  char *log = NULL;
  if (p3m_adaptive_tune(&log) == ES_ERROR) {  
    Tcl_AppendResult(interp, log, "\nfailed to tune P3M parameters to required accuracy", (char *) NULL);
    if (log)
      free(log);
    return TCL_ERROR;
  }
  
  /* Tell the user about the tuning outcome */
  Tcl_AppendResult(interp, log, (char *) NULL);

  if (log)
    free(log);

  return TCL_OK;
}