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ATC_TransferPartitionOfUnity.h
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Thu, Aug 22, 10:47
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Sat, Aug 24, 10:47 (1 d, 23 h)
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rLAMMPS lammps
ATC_TransferPartitionOfUnity.h
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#ifndef ATC_TRANSFER_PARTITION_OF_UNITY_H
#define ATC_TRANSFER_PARTITION_OF_UNITY_H
// ATC headers
#include "ATC_Transfer.h"
namespace
ATC
{
class
ATC_TransferPartitionOfUnity
:
public
ATC_Transfer
{
public:
// constructor
ATC_TransferPartitionOfUnity
(
std
::
string
groupName
,
double
**&
perAtomArray
,
LAMMPS_NS
::
Fix
*
thisFix
,
std
::
string
matParamFile
=
"none"
);
// destructor
virtual
~
ATC_TransferPartitionOfUnity
();
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 kinetic part of stress */
virtual
void
compute_kinetic_stress
(
DENS_MAT
&
stress
);
/** routine to calculate stress on-the-fly */
virtual
void
compute_potential_stress
(
DENS_MAT
&
stress
);
/** routine to calculate kinetic part of heat flux */
virtual
void
compute_kinetic_heatflux
(
DENS_MAT
&
flux
);
/** routine to calculate force part of the heat flux on-the-fly */
virtual
void
compute_potential_heatflux
(
DENS_MAT
&
flux
);
/** compute velocity & difference betw atomic and (local) mean velocity */
void
compute_variation_velocity
();
/** calculate dislocation density tensor from DXA output */
virtual
void
compute_dislocation_density
(
DENS_MAT
&
dislocation_density
);
private:
DENS_MAT
variationVelocity_
;
DENS_MAT
vbar_
;
};
}
#endif
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