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lammps/lib/atc/Material.h
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Material.h
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#ifndef MATERIAL_H
#define MATERIAL_H
#include <map>
#include <set>
#include <string>
#include "MatrixLibrary.h"
#include "ATC_TypeDefs.h"
#include "ATC_Error.h"
#include "LammpsInterface.h"
namespace ATC
{
class ATC_Transfer;
class Stress;
class ElectronHeatCapacity;
class ElectronHeatFlux;
class ElectronFlux;
class ElectronPhononExchange;
class Material
{
public:
Material();
virtual ~Material() {};
/** this constructor parses material file */
Material(string & tag, fstream & fileId);
/** return label */
string label(void) {return tag_;}
/** check material has required interfaces */
bool check_registry(const set<string> functionList) const
{
set<string>::const_iterator itr;
for (itr=functionList.begin(); itr!=functionList.end(); itr++) {
if (registry_.find(*itr) == registry_.end()) return false;
}
return true;
}
/** access to material parameters */
bool get_parameter(const string name, double & value) const
{
map<string,double>::const_iterator iter = parameters_.find(name);
if ( iter == parameters_.end()) {
value = 0.0;
return false;
}
value = iter->second;
return true;
}
/** true if rhs flux is linear (per field) */
bool linear_flux(FieldName name) {
return linearFlux_(name);
};
/** true if rhs source is linear (per field) */
bool linear_source(FieldName name) {
return linearSource_(name);
};
/** true if lhs density is constant (per field) */
bool constant_density(FieldName name) {
return constantDensity_(name);
};
/** each of these is a field function computed at a set of points */
/** if there is only one function it is in the base class
** otherwise, a subsidary class is setup */
/* -----------------------------------------------------------------*/
/** densitities */
/* -----------------------------------------------------------------*/
/** thermal energy */
void thermal_energy(const FIELDS & fields,
FIELD & energy);
/** heat capacity */
void heat_capacity(const FIELDS & fields,
FIELD & capacity);
/** thermal energy */
void electron_thermal_energy(const FIELDS & fields,
FIELD & energy);
/** electron heat capacity */
void electron_heat_capacity(const FIELDS &fields,
FIELD &capacity);
/** kinetic energy */
void kinetic_energy(const FIELDS & fields,
FIELD & energy);
/** mass density */
void mass_density(const FIELDS &fields,
FIELD &density);
/** elastic energy */
void elastic_energy(const FIELDS & fields,
const GRAD_FIELDS & gradFields,
FIELD & energy);
/* -----------------------------------------------------------------*/
/** fluxes */
/* -----------------------------------------------------------------*/
/** heat_flux */
void heat_flux(const FIELDS & fields,
const GRAD_FIELDS & gradFields,
GRAD_FIELD & heatFlux);
/** electron conduction flux */
void electron_heat_flux(const FIELDS &fields,
const GRAD_FIELDS &gradFields,
GRAD_FIELD &flux);
/** stress */
void stress(const FIELDS &fields,
const GRAD_FIELDS &gradFields,
GRAD_FIELD &stress);
/** computes electron flux */
void electron_flux(const FIELDS &fields,
const GRAD_FIELDS &gradFields,
GRAD_FIELD &flux);
/** computes electric displacement */
void electric_displacement(const FIELDS &fields,
const GRAD_FIELDS &gradFields,
GRAD_FIELD &flux);
/** computes electric field */
void electric_field(const FIELDS &fields,
const GRAD_FIELDS &gradFields,
GRAD_FIELD &flux);
/* -----------------------------------------------------------------*/
/** sources */
/* -----------------------------------------------------------------*/
/** electron-phonon exchange flux */
void electron_phonon_exchange(const FIELDS &fields,
FIELD &flux);
/** computes net generation */
virtual void electron_recombination(const FIELDS &fields,
const GRAD_FIELDS &gradFields,
FIELD &flux);
/** computes drift diffusion charge density */
virtual void charge_density(const FIELDS &fields,
const GRAD_FIELDS &gradFields,
FIELD &flux);
protected:
/** material's label */
string tag_;
/** dictionary of material parameters */
map<string,double> parameters_;
/** dictionary of instantiated functions */
set<string> registry_;
/** per eqn flag of constant density */
Array<bool> constantDensity_;
/** per eqn flag of linearity/nonlinearity */
Array<bool> linearFlux_, linearSource_;
/** default heat capacity */
double rhoCp_;
/** default mass density */
double rho_;
/** heat capacity */
double heatCapacity_;
/** electron heat capacity */
ElectronHeatCapacity * electronHeatCapacity_;
/** mass density */
double massDensity_;
/** charge density */
double chargeDensity_;
/** thermal conductivity */
double heatConductivity_;
/** electron heat flux */
ElectronHeatFlux * electronHeatFlux_;
/** stress */
Stress * stress_;
/** electron-phonon exchange */
ElectronPhononExchange * electronPhononExchange_;
/** electron heat flux */
ElectronFlux * electronFlux_;
/** electric permittivity */
double permittivity_;
/** equilibrium carrier density */
double electronEquilibriumDensity_;
/** relaxation time */
double electronRecombinationInvTau_;
/** uniform donor concentration */
double donorConcentration_; // NOTE only for uniform
};
}
#endif // Material.h
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