forked from lijiext/lammps
60 lines
1.7 KiB
C++
60 lines
1.7 KiB
C++
#ifndef ATC_TRANSFER_PARTITION_OF_UNITY_H
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#define ATC_TRANSFER_PARTITION_OF_UNITY_H
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// ATC headers
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#include "ATC_Transfer.h"
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namespace ATC {
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class ATC_TransferPartitionOfUnity : public ATC_Transfer {
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public:
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// constructor
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ATC_TransferPartitionOfUnity(std::string groupName,
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double **& perAtomArray,
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LAMMPS_NS::Fix * thisFix,
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std::string matParamFile = "none");
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// destructor
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virtual ~ATC_TransferPartitionOfUnity();
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protected:
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/** routine to calculate matrix of kernel functions */
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virtual void compute_kernel_matrix_molecule() {};
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/** calculate projection on the fly*/
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virtual void compute_projection(const DENS_MAT & atomData,
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DENS_MAT & nodeData);
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/** routine to calculate matrix of bond functions */
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virtual void compute_bond_matrix();
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/** routine to calculate kinetic part of stress */
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virtual void compute_kinetic_stress(DENS_MAT& stress);
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/** routine to calculate stress on-the-fly */
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virtual void compute_potential_stress(DENS_MAT& stress);
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/** routine to calculate kinetic part of heat flux */
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virtual void compute_kinetic_heatflux(DENS_MAT& flux);
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/** routine to calculate force part of the heat flux on-the-fly */
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virtual void compute_potential_heatflux(DENS_MAT& flux);
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/** compute velocity & difference betw atomic and (local) mean velocity */
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void compute_variation_velocity();
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/** calculate dislocation density tensor from DXA output */
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virtual void compute_dislocation_density(DENS_MAT & dislocation_density);
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private:
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DENS_MAT variationVelocity_;
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DENS_MAT vbar_;
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};
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}
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#endif
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