rotational_relaxation_unit.C File Reference

#include "antioch/rotational_relaxation.h"
#include "antioch/metaprogramming.h"
#include <iostream>
#include <iomanip>
#include <limits>
#include <cmath>

Go to the source code of this file.

Functions
const long double	pi (3.141592653589793238462643383279502884197169399375105820974944592307816406286208998628034825)
template<typename Scalar >
Scalar	F (const Scalar &x)
template<typename Scalar >
Scalar	Z (const Scalar &T, const Scalar &eps_kb, const Scalar &z_298)
template<typename Scalar >
int	tester ()
int	main ()

Function Documentation

template<typename Scalar >

Scalar F

(

const Scalar &

x

)

Definition at line 40 of file rotational_relaxation_unit.C.

References pi(), and std::pow().

Referenced by tester(), and Z().

{
  return 1.L + std::pow(pi,1.5)/2.L * std::sqrt(x) 
             + (pi*pi/4.L + 2.L) * x
             + std::pow(pi * x,1.5);
}

int main

(

)

Definition at line 90 of file rotational_relaxation_unit.C.

{
  return (tester<double>() ||
          tester<long double>() ||
          tester<float>());
}

const long double pi

(

3.

141592653589793238462643383279502884197169399375105820974944592307816406286208998628034825

)

Referenced by F().

template<typename Scalar >

int tester

(

)

Definition at line 55 of file rotational_relaxation_unit.C.

References Z(), and z().

{
  using std::abs;

  int return_flag = 0;
  const Scalar tol = (std::numeric_limits<Scalar>::epsilon() * 10 < 5e-17)?5e-17:
                      std::numeric_limits<Scalar>::epsilon() * 10;

  const Scalar eps_kb = 97.53L; // N2 value
  const Scalar z_298 = 4.0L; // N2 value

  Antioch::RotationalRelaxation<Scalar> rot(z_298,eps_kb);

  for(Scalar T = 300.1; T <= 2500.1; T += 10.)
  {
     Scalar z = rot(T);
     Scalar z_exact = Z(T,eps_kb,z_298);

    if( abs( (z - z_exact)/z_exact) > tol )
      {
          std::cout << std::scientific << std::setprecision(16)
                    << "Error: Mismatch in rotational relaxation values." << std::endl
                    << " T = " << T << std::endl
                    << " z = " << z << std::endl
                    << " z_exact = " << z_exact << std::endl
                    << " relative error = " << std::abs(z - z_exact)/z_exact << std::endl
                    << " tolerance = " << tol << std::endl;

          return_flag = 1;
     }
  }

  return return_flag;
}

template<typename Scalar >

Scalar Z	(	const Scalar &	T,
		const Scalar &	eps_kb,
		const Scalar &	z_298
	)

Definition at line 48 of file rotational_relaxation_unit.C.

References F().

Referenced by tester(), and vectester().

{
  return z_298 * F(eps_kb / 298.L) / F(eps_kb / T);
}