Exemplos de tclcommand_inter_coulomb_parse_ewaldgpu_tunealpha em C++ (Cpp)

Exemplo n.º 1

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

int tclcommand_inter_coulomb_parse_ewaldgpu(Tcl_Interp * interp, int argc, char ** argv)
{
  //PARSE EWALD COMMAND LINE
  if (argc < 1)
  {
  	Tcl_AppendResult(interp, "\nExpected: inter coulomb <bjerrum> ewaldgpu <r_cut> (<K_cut> | {<K_cut,x> <K_cut,y><K_cut,z>}) <alpha> \nExpected: inter coulomb <bjerrum> ewaldgpu tune <accuracy> [<precision>] \nExpected: inter coulomb <bjerrum> ewaldgpu tunealpha <r_cut> <K_cut> [<precision>]",(char *) NULL);
    return TCL_ERROR;
  }

  //Tune
  if (ARG0_IS_S("tune"))
  {
    return tclcommand_inter_coulomb_parse_ewaldgpu_tune(interp, argc-1, argv+1, 0);
  }
  //Tune alpha
  else if (ARG0_IS_S("tunealpha"))
  {
  	return tclcommand_inter_coulomb_parse_ewaldgpu_tunealpha(interp, argc-1, argv+1);
  }
  //No tuning
  else
  {
  	return tclcommand_inter_coulomb_parse_ewaldgpu_notune(interp, argc, argv);
  }
}

Exemplo n.º 2

Arquivo: ewaldgpu_tcl.cpp Projeto: roehm/espresso

int tclcommand_inter_coulomb_parse_ewaldgpu(Tcl_Interp * interp, int argc, char ** argv)
{
	double r_cut;
	int num_kx;
	int num_ky;
	int num_kz;
	double accuracy;
	double alpha=-1;
	IntList il;
	init_intlist(&il);

  if (argc < 1)
  {
  	Tcl_AppendResult(interp, "expected: inter coulomb <bjerrum> ewaldgpu <r_cut> (<K_cut> | {<K_cut,x> <K_cut,y><K_cut,z>}) <alpha> \nexpected: inter coulomb <bjerrum> ewaldgpu tune <accuracy> [<precision>] \nexpected: inter coulomb <bjerrum> ewaldgpu tunealpha <r_cut> <K_cut> [<precision>]",(char *) NULL);
    return TCL_ERROR;
  }

  if (ARG0_IS_S("tune"))
  {
    int status = tclcommand_inter_coulomb_parse_ewaldgpu_tune(interp, argc-1, argv+1, 0);
    if(status==TCL_OK) return TCL_OK;
    if(status==TCL_ERROR)
    {
    	Tcl_AppendResult(interp, "Accuracy could not been reached. Choose higher K_max or lower accuracy",(char *) NULL);
    	    return TCL_ERROR;
    }

  }

  if (ARG0_IS_S("tunealpha"))
    return tclcommand_inter_coulomb_parse_ewaldgpu_tunealpha(interp, argc-1, argv+1);

  if(! ARG0_IS_D(r_cut))
    return TCL_ERROR;

  if(argc < 3 || argc > 5) {
  	Tcl_AppendResult(interp, "expected: inter coulomb <bjerrum> ewaldgpu <r_cut> (<K_cut> | {<K_cut,x> <K_cut,y><K_cut,z>}) <alpha> \nexpected: inter coulomb <bjerrum> ewaldgpu tune <accuracy> [<precision>] \nexpected: inter coulomb <bjerrum> ewaldgpu tunealpha <r_cut> <K_cut> [<precision>]",(char *) NULL);
    return TCL_ERROR;
  }

  if(! ARG_IS_I(1, num_kx))
  {
    if( ! ARG_IS_INTLIST(1, il) || !(il.n == 3) )
    {
      Tcl_AppendResult(interp, "integer or interger list of length 3 expected", (char *) NULL);
      return TCL_ERROR;
    }
    else
    {
      num_kx = il.e[0];
      num_ky = il.e[1];
      num_kz = il.e[2];
    }
  }
  else
  {
  	num_kz = num_ky = num_kx;
  }

  if(argc > 2)
  {
    if(! ARG_IS_D(2, alpha))
      return TCL_ERROR;
  }
  else
  {
    Tcl_AppendResult(interp, "Automatic ewaldgpu tuning not implemented.",
		     (char *) NULL);
    return TCL_ERROR;
  }

  if(argc > 3)
  {
    if(! ARG_IS_D(3, accuracy))
    {
      Tcl_AppendResult(interp, "accuracy double expected", (char *) NULL);
      return TCL_ERROR;
    }
  }

  // Create object
  EwaldgpuForce *A=new EwaldgpuForce(r_cut, num_kx, num_ky, num_kz, alpha);
  FI.addMethod(A);
  rebuild_verletlist = 1;
  ewaldgpu_params.ewaldgpu_is_running = true;
  ewaldgpu_params.isTuned = true;
	mpi_bcast_coulomb_params();
	mpi_bcast_event(INVALIDATE_SYSTEM);
  return TCL_OK;
}