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