ATC_TransferKernel.h
6eca661e4a54lammm-master

ATC_TransferKernel.h
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			/** ATC_Transfer : smoothing */
			#ifndef ATC_TRANSFER_KERNEL_H
			#define ATC_TRANSFER_KERNEL_H

			// ATC headers
			#include "ATC_Transfer.h"

			namespace ATC {

			class KernelFunction;

			class ATC_TransferKernel : public ATC_Transfer {

			public:

			// constructor
			ATC_TransferKernel(std::string groupName,
			double **& perAtomArray,
			LAMMPS_NS::Fix * thisFix,
			std::string matParamFile = "none");

			// destructor
			virtual ~ATC_TransferKernel();

			/** parser/modifier */
			virtual bool modify(int narg, char **arg);

			protected:
			/** routine to calculate matrix of kernel functions */

			virtual void compute_kernel_matrix_molecule();

			/** calculate projection on the fly*/
			virtual void compute_projection(const DENS_MAT & atomData,
			DENS_MAT & nodeData);

			/** routine to calculate matrix of bond functions */
			virtual void compute_bond_matrix();

			/** routine to calculate stress on-the-fly */
			virtual void compute_potential_stress(DENS_MAT& stress);

			/** routine to calculate force part of the heat flux on-the-fly */
			virtual void compute_potential_heatflux(DENS_MAT& flux);

			/** calculate dislocation density tensor from DXA output */
			virtual void compute_dislocation_density(DENS_MAT & dislocation_density);

			};

			};

			#endif