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ATC_TransferKernel.h
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Mon, Sep 30, 13:05
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Wed, Oct 2, 13:05 (1 d, 23 h)
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rLAMMPS lammps
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
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