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lammps/lib/atc/FieldManager.h
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FieldManager.h
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#ifndef FIELD_MANAGER_H
#define FIELD_MANAGER_H
#include <string>
#include "ATC_TypeDefs.h"
#include "ATC_Error.h"
#include "PerAtomQuantity.h"
namespace ATC {
class ATC_Method;
enum CanonicalName {ATOMIC_TWICE_FLUCTUATING_KINETIC_ENERGY,
ATOMIC_TWICE_KINETIC_ENERGY,
ATOMIC_FLUCTUATING_VELOCITY,
ATOMIC_CHARGE_VELOCITY,
ATOMIC_SPECIES_VELOCITY,
PROLONGED_VELOCITY};
typedef PerAtomQuantity<double> PAQ;
/**
* @class FieldManager
* @brief Manager for constructing fields from atomic data
*/
class FieldManager{
public:
FieldManager(ATC_Method * atc);
virtual ~FieldManager(void){};
/** this function returns a (density) field derived from atomic data */
DENS_MAN * nodal_atomic_field(FieldName fieldName,
std::string name = "default") {
switch (fieldName) {
case CHARGE_DENSITY: return charge_density(name);
case MASS_DENSITY: return mass_density(name);
case SPECIES_CONCENTRATION: return species_concentration(name);
case NUMBER_DENSITY: return number_density(name);
case MOMENTUM: return momentum(name);
case VELOCITY: return velocity(name);
case PROJECTED_VELOCITY: return projected_velocity(name);
case DISPLACEMENT: return displacement(name);
case REFERENCE_POTENTIAL_ENERGY: return reference_potential_energy(name);
case POTENTIAL_ENERGY: return potential_energy(name);
case THERMAL_ENERGY: return thermal_energy(name);
case KINETIC_ENERGY: return kinetic_energy(name);
case TEMPERATURE: return temperature(name);
case KINETIC_TEMPERATURE: return kinetic_temperature(name);
case CHARGE_FLUX: return charge_flux(name);
case SPECIES_FLUX: return species_flux(name);
case INTERNAL_ENERGY: return internal_energy(name);
case ENERGY: return energy(name);
default: throw ATC_Error("FieldManager:: unknown field"); return NULL;
}
}
CanonicalName string_to_canonical_name(std::string name){
if (name == "AtomicTwiceFluctuatingKineticEnergy")
return ATOMIC_TWICE_FLUCTUATING_KINETIC_ENERGY;
else if (name == "AtomicTwiceKineticEnergy")
return ATOMIC_TWICE_KINETIC_ENERGY;
else if (name == "AtomicTwiceKineticEnergy")
return ATOMIC_TWICE_KINETIC_ENERGY;
else if (name == "AtomicFluctuatingVelocity")
return ATOMIC_FLUCTUATING_VELOCITY;
else if (name == "AtomicChargeVelocity") // ionic current
return ATOMIC_CHARGE_VELOCITY;
else if (name == "AtomicSpeciesVelocity") // per species momentum
return ATOMIC_SPECIES_VELOCITY;
else if (name == field_to_prolongation_name(VELOCITY))
return PROLONGED_VELOCITY;
else
throw ATC_Error("unknown canonical name "+name);
}
PAQ * per_atom_quantity(std::string name) {
switch (string_to_canonical_name(name)) {
case ATOMIC_TWICE_FLUCTUATING_KINETIC_ENERGY:
return atomic_twice_fluctuating_kinetic_energy();
case ATOMIC_TWICE_KINETIC_ENERGY:
return atomic_twice_kinetic_energy();
case ATOMIC_FLUCTUATING_VELOCITY:
return atomic_fluctuating_velocity();
case ATOMIC_CHARGE_VELOCITY:
return atomic_charge_velocity();
case ATOMIC_SPECIES_VELOCITY:
return atomic_species_velocity();
case PROLONGED_VELOCITY:
return prolonged_field(VELOCITY);
default:
throw ATC_Error("FieldManager:: unknown PAQ"); return NULL;
}
}
/** this function returns a restriction of atomic data */
DENS_MAN * restricted_atom_quantity(FieldName field, std::string name = "default", PAQ * atomi = NULL);
protected:
ATC_Method * atc_;
InterscaleManager & interscaleManager_;
// nodal atomic fields
DENS_MAN * charge_density(std::string name);
DENS_MAN * mass_density(std::string name);
DENS_MAN * species_concentration(std::string name);
DENS_MAN * number_density(std::string name);
DENS_MAN * momentum(std::string name);
DENS_MAN * velocity(std::string name);
DENS_MAN * projected_velocity(std::string name);
DENS_MAN * displacement(std::string name);
DENS_MAN * reference_potential_energy(std::string name);
DENS_MAN * potential_energy(std::string name);
DENS_MAN * thermal_energy(std::string name);
DENS_MAN * kinetic_energy(std::string name);
DENS_MAN * temperature(std::string name);
DENS_MAN * kinetic_temperature(std::string name);
DENS_MAN * charge_flux(std::string name);
DENS_MAN * species_flux(std::string name);
DENS_MAN * internal_energy(std::string name);
DENS_MAN * energy(std::string name);
// non intrinsic per atom quantities (intrinsic are handled elsewhere)
PAQ * atomic_twice_kinetic_energy();
PAQ * atomic_twice_fluctuating_kinetic_energy();
PAQ * atomic_fluctuating_velocity();
PAQ * atomic_charge_velocity();
PAQ * atomic_species_velocity();
PAQ * atomic_species_vector();
// internal functions
DENS_MAN * projected_atom_quantity(FieldName field,std::string name, PAQ * atomic, DIAG_MAN * normalization = NULL);
DENS_MAN * scaled_projected_atom_quantity(FieldName field,std::string name, PAQ * atomic, double scale, DIAG_MAN * normalization = NULL);
DENS_MAN * referenced_projected_atom_quantity(FieldName field, std::string name, PAQ * atomic, DENS_MAN * reference, DIAG_MAN * normalization = NULL);
DENS_MAN * inferred_atom_quantity(FieldName field, std::string name, PAQ * atomic){return NULL;};
PAQ * prolonged_field(FieldName field);
private:
FieldManager(void);
};
}
#endif
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