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lammps/lib/atc/ATC_CouplingMomentumEnergy.h
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ATC_CouplingMomentumEnergy.h
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#ifndef ATC_COUPLING_MOMENTUM_ENERGY_H
#define ATC_COUPLING_MOMENTUM_ENERGY_H
// ATC headers
#include "ATC_Coupling.h"
#include "Kinetostat.h"
#include "Thermostat.h"
#include "ElasticTimeIntegrator.h"
#include "ThermalTimeIntegrator.h"
// Other headers
#include <string>
namespace ATC {
class AtfShapeFunctionRestriction;
class AtfShapeFunctionMdProjection;
/**
* @class ATC_CouplingMomentumEnergy
* @brief A class for atom-continuum transfers & control involving momentum and heat transport
* (owned field/s: DISPLACEMENT, VELOCITY, TEMPERATURE)
*/
class ATC_CouplingMomentumEnergy : public ATC_Coupling {
public:
// constructor
ATC_CouplingMomentumEnergy(std::string groupName,
double ** & perAtomArray,
LAMMPS_NS::Fix * thisFix,
std::string matParamFile,
ExtrinsicModelType extrinsic = NO_MODEL);
// destructor
virtual ~ATC_CouplingMomentumEnergy();
/** parser/modifier */
virtual bool modify(int narg, char **arg);
/** pre time integration */
virtual void initialize();
/** compute scalar for output - added energy */
virtual double compute_scalar(void);
/** compute vector for output */
virtual double compute_vector(int n);
double kinetic_energy();
double potential_energy();
/** output */
virtual void output();
protected:
//---------------------------------------------------------------
/** initialization routines */
//---------------------------------------------------------------
/** constructs all data which is updated with time integration, i.e. fields */
//virtual void construct_time_integration_data();
/** set up data which is dependency managed */
virtual void construct_transfers();
/** physics specific filter initialization */
void init_filter();
/** kinetic temperature for post-processing */
AtfShapeFunctionMdProjection * nodalAtomicKineticTemperature_;
/** configurational temperature for post-processing */
AtfShapeFunctionMdProjection * nodalAtomicConfigurationalTemperature_;
/** workspace matrices for output */
DENS_MAT _keTemp_, _peTemp_;
// data
double refPE_;
};
};
#endif
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