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units.hh
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/**
* @file units.hh
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
*
* @date Wed Jul 02 16:25:38 2014
*
* @brief This is the units system of LM
*
* @section LICENSE
*
* Copyright INRIA and CEA
*
* The LibMultiScale is a C++ parallel framework for the multiscale
* coupling methods dedicated to material simulations. This framework
* provides an API which makes it possible to program coupled simulations
* and integration of already existing codes.
*
* This Project was initiated in a collaboration between INRIA Futurs Bordeaux
* within ScAlApplix team and CEA/DPTA Ile de France.
* The project is now continued at the Ecole Polytechnique Fédérale de Lausanne
* within the LSMS/ENAC laboratory.
*
* This software is governed by the CeCILL-C license under French law and
* abiding by the rules of distribution of free software. You can use,
* modify and/ or redistribute the software under the terms of the CeCILL-C
* license as circulated by CEA, CNRS and INRIA at the following URL
* "http://www.cecill.info".
*
* As a counterpart to the access to the source code and rights to copy,
* modify and redistribute granted by the license, users are provided only
* with a limited warranty and the software's author, the holder of the
* economic rights, and the successive licensors have only limited
* liability.
*
* In this respect, the user's attention is drawn to the risks associated
* with loading, using, modifying and/or developing or reproducing the
* software by the user in light of its specific status of free software,
* that may mean that it is complicated to manipulate, and that also
* therefore means that it is reserved for developers and experienced
* professionals having in-depth computer knowledge. Users are therefore
* encouraged to load and test the software's suitability as regards their
* requirements in conditions enabling the security of their systems and/or
* data to be ensured and, more generally, to use and operate it in the
* same conditions as regards security.
*
* The fact that you are presently reading this means that you have had
* knowledge of the CeCILL-C license and that you accept its terms.
*
*/
#ifndef __LIBMULTISCALE_UNITS_HH__
#define __LIBMULTISCALE_UNITS_HH__
/* -------------------------------------------------------------------------- */
#include <cmath>
#include <sstream>
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
const Real avogadro = 6.02214179e23;
const Real boltzmann = 1.3806503e-23;
/* energy conversions */
const Real cal2Joule = 4.184;
const Real kcal2Joule = 1e3*cal2Joule;
const Real kcal_mol2Joule = kcal2Joule/avogadro;
const Real eV2Joule = 1.60217646e-19;
/* time conversions */
const Real fs2s = 1e-15;
const Real ps2s = 1e-12;
/* mass conversions */
const Real g2Kg = 1e-3;
const Real g_mol2Kg = g2Kg/avogadro;
/* distance conversions */
const Real A2meter = 1e-10;
/* -------------------------------------------------------------------------- */
/* unit system is described by the values of the standards in the SI units */
class UnitSystem {
/* ------------------------------------------------------------------------ */
/* Class Members */
/* ------------------------------------------------------------------------ */
public:
Real distance_standard;
Real mass_standard;
Real energy_standard;
Real time_standard;
Real temperature_standard;
/********** computed values ****************/
Real velocity_standard;
Real acceleration_standard;
Real force_standard;
Real surface_standard;
Real volume_standard;
Real mass_density_standard;
Real pressure_standard;
/* conversion from mv^2 to energy */
Real mvv2e;
/* conversion f/m to acceleration */
Real f_m2v_t;
/* conversion f/m*t to velocity */
Real ft_m2v;
/* conversion energy to temperature */
Real mv_t2f;
/* conversion from kbT to energy */
Real kT2e;
/* conversion from kbT to force.distance */
Real kT2fd;
/* conversion from mass/time^2 to force/distance */
Real m_tt2f_d;
/* conversion from energy/distance^2 to mass/time^2 */
Real e_dd2m_tt;
/* conversion from energy to force.distance */
Real e2fd;
/* conversion from energy/mass to time */
Real e_m2dd_tt;
/* conversion from force*distance to energy (work) */
Real fd2e;
/* ------------------------------------------------------------------------ */
/* Methods */
/* ------------------------------------------------------------------------ */
//! test equality
bool operator == (UnitSystem & s);
bool operator != (UnitSystem & s);
//! compute values
void init();
virtual void print() const;
virtual void printself(std::ostream & stream, int indent = 0) const;
};
/* -------------------------------------------------------------------------- */
inline std::ostream& operator << (std::ostream& os,UnitSystem usys){
usys.printself(os);
return os;
}
/* -------------------------------------------------------------------------- */
//! static variable representing the atomic unit system (see real in LAMMPS)
EXTERN UnitSystem atomic_unit_system;
//! static variable representing the metallic unit system (see metal LAMMPS)
EXTERN UnitSystem metal_unit_system;
//! static variable representing the real unit system SI
EXTERN UnitSystem real_unit_system;
//! the variable which decides what are the internal code units
EXTERN UnitSystem code_unit_system;
/* -------------------------------------------------------------------------- */
UnitSystem setAtomicSystemUnits();
/* -------------------------------------------------------------------------- */
UnitSystem setRealSystemUnits();
/* -------------------------------------------------------------------------- */
UnitSystem setMetalSystemUnits();
/* -------------------------------------------------------------------------- */
__END_LIBMULTISCALE__
#endif /* __LIBMULTISCALE_UNITS_HH__ */

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