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ATC_CouplingEnergy.h
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Fri, Oct 4, 01:47

ATC_CouplingEnergy.h
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#ifndef ATC_COUPLING_ENERGY_H
#define ATC_COUPLING_ENERGY_H
// ATC headers
#include "ATC_Coupling.h"
#include "ThermalTimeIntegrator.h"
//TEMP_JAT - remove when needs_reset is moved to base class
#include "AtomicRegulator.h"
// Other headers
#include <map>
namespace ATC {
class AtfShapeFunctionRestriction;
class AtfShapeFunctionMdProjection;
/**
* @class ATC_CouplingEnergy
* @brief A class for atom-continuum transfers & control involving heat transport
* (owned field/s: TEMPERATURE)
*/
class ATC_CouplingEnergy : public ATC_Coupling {
public:
// constructor
ATC_CouplingEnergy(std::string groupName,
double ** & perAtomArray,
LAMMPS_NS::Fix * thisFix,
std::string matParamFile,
ExtrinsicModelType extrinsic = NO_MODEL);
// destructor
virtual ~ATC_CouplingEnergy();
/** parser/modifier */
virtual bool modify(int narg, char **arg);
/** pre time integration */
virtual void initialize();
/** flags whether a methods reset is required */
virtual bool reset_methods() const {
bool resetMethods = ATC_Method::reset_methods() || atomicRegulator_->need_reset();
_ctiIt_ = timeIntegrators_.find(TEMPERATURE);
if (_ctiIt_ == timeIntegrators_.end()) return resetMethods;
return resetMethods || (_ctiIt_->second)->need_reset();
};
/** post time integration */
virtual void finish();
/** first time substep routines */
virtual void pre_init_integrate();
/** first time, after atomic velocity but before position integration */
virtual void mid_init_integrate();
/** first time, after atomic integration */
virtual void post_init_integrate();
/** second time substep routine */
virtual void post_final_integrate();
/** compute vector for output */
virtual double compute_vector(int n);
/** output */
virtual void output();
/** set up atom to material identification */
virtual void reset_atom_materials();
protected:
//---------------------------------------------------------------
/** initialization routines */
//---------------------------------------------------------------
/** constructs all data which is updated with time integration, i.e. fields */
//virtual void construct_time_integration_data();
/** create methods, e.g. time integrators, filters */
virtual void construct_methods();
/** set up data which is dependency managed */
virtual void construct_transfers();
/** sets the position/velocity of the ghost atoms */
virtual void set_ghost_atoms(){};
/** adds resetting of any thermostat arrays associated with local atom count */
virtual void reset_nlocal();
/** compute the mass matrix components coming from MD integration */
virtual void compute_md_mass_matrix(FieldName thisField,
DIAG_MAT & massMats);
/** operator to compute mass matrix from MD */
AtfShapeFunctionRestriction * nodalAtomicHeatCapacity_;
/** physics specific filter initialization */
void init_filter();
/** field mask for velocity integration */
Array2D<bool> temperatureMask_;
double compute_lambda_power(int gid);
/** kinetic temperature for post-processing */
AtfShapeFunctionMdProjection * nodalAtomicKineticTemperature_;
/** configurational temperature for post-processing */
AtfShapeFunctionMdProjection * nodalAtomicConfigurationalTemperature_;
/** workspace matrices for output */
DENS_MAT _keTemp_, _peTemp_;
// Add in fields for restarting
virtual void read_restart_data(string fileName_, RESTART_LIST & data);
virtual void write_restart_data(string fileName_, RESTART_LIST & data);
void pack_thermal_fields(RESTART_LIST & data);
};
};
#endif

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