forked from lijiext/lammps
97 lines
2.5 KiB
C
97 lines
2.5 KiB
C
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/** ATC_TransferThermal : a class for atom-continuum transfers &
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control involving heat transport */
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#ifndef ATC_TRANSFER_THERMAL_H
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#define ATC_TRANSFER_THERMAL_H
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// ATC_Transfer headers
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#include "ATC_Transfer.h"
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#include "Thermostat.h"
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#include "TimeIntegrator.h"
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// Other headers
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#include <map>
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namespace ATC {
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class ATC_TransferThermal : public ATC_Transfer {
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public:
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// constructor
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ATC_TransferThermal(std::string groupName, std::string matParamFile,
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ExtrinsicModelType extrinsic = NO_MODEL);
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// destructor
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~ATC_TransferThermal();
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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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/** post time integration */
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virtual void finish();
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/** first time substep routines */
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virtual void pre_init_integrate();
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virtual void mid_init_integrate(){};
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virtual void post_init_integrate();
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/** second time substep routine */
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virtual void pre_final_integrate();
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virtual void post_final_integrate();
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/** compute vector for output */
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virtual double compute_vector(int n);
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private:
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/** sets the position/velocity of the ghost atoms */
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virtual void set_ghost_atoms();
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/** resets any arrays associated with local atom count */
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virtual void reset_nlocal();
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/** compute the mass matrix components coming from MD integration */
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virtual void compute_md_mass_matrix(FieldName thisField,
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map<FieldName,DIAG_MAT> & massMats);
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/** time integration flag and access method */
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TimeIntegrator::TimeIntegrationType integrationType_;
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virtual TimeIntegrator::TimeIntegrationType get_integration_type(){return integrationType_;};
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/** fractional step auxilliary storage */
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DENS_MAT delTheta;
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DENS_MAT delThetaV;
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DENS_MAT dot_atomicTemp;
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DENS_MAT dot_atomicTempOld;
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DENS_MAT dot_dot_atomicTemp;
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DENS_MAT dot_dot_atomicTempOld;
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/** physics specific filter initialization */
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void init_filter();
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/** field mask for velocity integration */
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Array2D<bool> temperatureMask_;
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void output();
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/** thermostat manager */
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Thermostat thermostat_;
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// Data for poor man's fractional step
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bool pmfcOn_;
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DENS_MAT oldFieldTemp_;
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// Add in fields for restarting
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virtual void read_restart_data(string fileName_, OUTPUT_LIST & data);
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virtual void write_restart_data(string fileName_, OUTPUT_LIST & data);
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void pack_thermal_fields(OUTPUT_LIST & data);
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};
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};
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#endif
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