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ChargeRegulator.h
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Sat, Sep 7, 00:47
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6 KB
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text/x-c
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Mon, Sep 9, 00:47 (1 d, 23 h)
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20579443
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rLAMMPS lammps
ChargeRegulator.h
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#ifndef CHARGE_REGULATOR_H
#define CHARGE_REGULATOR_H
#include "AtomicRegulator.h"
#include "PoissonSolver.h"
#include <map>
#include <utility>
#include <string>
#include <vector>
namespace
ATC
{
/**
* @class ChargeRegulator
* @brief Manager class for atom-continuum control of charge and potential
*/
class
ChargeRegulatorMethod
;
class
ChargeRegulator
:
public
AtomicRegulator
{
public:
/** charge regulator types */
enum
ChargeRegulatorType
{
NONE
=
0
,
FEEDBACK
,
IMAGE_CHARGE
,
EFFECTIVE_CHARGE
};
enum
ChargedSurfaceType
{
INSULATOR
=
0
,
DIELECTRIC
,
CONDUCTOR
};
/** parser data */
struct
ChargeRegulatorParameters
{
ChargeRegulatorParameters
()
:
method
(
NONE
),
value
(
0
),
groupBit
(
0
),
depth
(
0
),
permittivity
(
0
),
surfaceType
(
INSULATOR
)
{
};
ChargeRegulatorType
method
;
double
value
;
int
groupBit
;
std
::
string
groupTag
;
double
depth
;
double
permittivity
;
ChargedSurfaceType
surfaceType
;
FSET
faceset
;
};
/** constructor */
ChargeRegulator
(
ATC_Coupling
*
atc
);
/** destructor */
~
ChargeRegulator
();
/** parser/modifier */
virtual
bool
modify
(
int
narg
,
char
**
arg
);
virtual
void
construct_methods
();
virtual
void
initialize
();
virtual
void
apply_pre_force
(
double
dt
);
virtual
void
apply_post_force
(
double
dt
);
virtual
void
output
(
OUTPUT_LIST
&
outputData
)
const
;
virtual
double
compute_vector
(
int
n
)
const
{
return
0
;}
// TODO
void
assign_poisson_solver
(
PoissonSolver
*
solver
)
{
poissonSolver_
=
solver
;}
PoissonSolver
*
poisson_solver
(
void
)
{
return
poissonSolver_
;}
protected
:
/** poisson solver */
PoissonSolver
*
poissonSolver_
;
/** registry charge regulators */
std
::
map
<
std
::
string
,
ChargeRegulatorMethod
*>
regulators_
;
std
::
map
<
std
::
string
,
ChargeRegulatorParameters
>
parameters_
;
private:
ChargeRegulator
();
// DO NOT define this
};
/**
* @class ChargeRegulatorMethod
* @brief Base class for implementation of ChargeRegulator algorithms
*/
class
ChargeRegulatorMethod
:
public
RegulatorShapeFunction
{
public:
ChargeRegulatorMethod
(
ChargeRegulator
*
chargeRegulator
,
ChargeRegulator
::
ChargeRegulatorParameters
&
parameters
);
~
ChargeRegulatorMethod
(){};
virtual
void
initialize
(
void
);
void
set_greens_functions
();
virtual
void
apply_pre_force
(
double
dt
){};
virtual
void
apply_post_force
(
double
dt
){};
virtual
void
set_weights
()
{};
const
DENS_VEC
&
total_influence
()
const
{
return
sum_
;}
virtual
void
output
(
OUTPUT_LIST
&
outputData
);
protected:
int
nlocal
();
/** pointer to charge regulator object for data */
ChargeRegulator
*
chargeRegulator_
;
/** interscale manager */
class
InterscaleManager
*
interscaleManager_
;
/** direct interface to lammps */
class
LammpsInterface
*
lammpsInterface_
;
/** poisson solver */
PoissonSolver
*
poissonSolver_
;
/** (subset) of Green's functions */
std
::
vector
<
SparseVector
<
double
>
>
greensFunctions_
;
/** cutoff radius */
double
rC_
,
rCsq_
;
/** conversion constants */
double
qV2e_
,
qqrd2e_
;
/** member data */
XT_Function
*
targetValue_
;
double
targetPhi_
;
// controlling
FSET
surface_
;
NSET
nodes_
;
int
atomGroupBit_
;
bool
boundary_
;
// atoms on boundary
DENS_VEC
point_
;
DENS_VEC
normal_
;
double
depth_
;
ChargeRegulator
::
ChargedSurfaceType
surfaceType_
;
double
permittivity_
;
bool
initialized_
;
DENS_VEC
sum_
;
/** workspace */
mutable
DENS_MAT
_atomElectricalForce_
;
private:
ChargeRegulatorMethod
();
// DO NOT define this
};
/**
* @class ChargeRegulatorMethodFeedback
* @brief ChargeRegulator with feedback and ad hoc positions
* can be used for conductor (1 charged sheet) or insulator (2 sheets)
*/
class
ChargeRegulatorMethodFeedback
:
public
ChargeRegulatorMethod
{
public:
/** constructor */
ChargeRegulatorMethodFeedback
(
ChargeRegulator
*
chargeRegulator
,
ChargeRegulator
::
ChargeRegulatorParameters
&
parameters
);
/** destructor */
~
ChargeRegulatorMethodFeedback
(){};
/** instantiate all needed data */
virtual
void
construct_transfers
();
/** initialize */
virtual
void
initialize
(
void
);
/** set influence nodes and atoms */
void
set_influence
();
void
set_influence_matrix
(
void
);
/** post first verlet step */
virtual
void
apply_pre_force
(
double
dt
);
void
apply_feedback_charges
();
protected:
int
nControlNodes_
;
NSET
&
controlNodes_
;
// measurement/controlled
int
influenceGroupBit_
;
int
nInfluenceAtoms_
;
NSET
influenceAtoms_
,
influenceAtomsIds_
;
int
nInfluenceNodes_
;
NSET
influenceNodes_
;
DENS_MAT
invG_
;
DENS_MAT
invNNT_
;
DENS_MAT
NT_
;
DENS_MAT
NTinvNNTinvG_
;
private:
ChargeRegulatorMethodFeedback
();
// DO NOT define this
};
/**
* @class ChargeRegulatorMethodImageCharge
* @brief ChargeRegulator with image charges
*/
class
ChargeRegulatorMethodImageCharge
:
public
ChargeRegulatorMethod
{
public:
/** constructor */
ChargeRegulatorMethodImageCharge
(
ChargeRegulator
*
chargeRegulator
,
ChargeRegulator
::
ChargeRegulatorParameters
&
parameters
);
/** destructor */
~
ChargeRegulatorMethodImageCharge
(){};
/** initialize */
virtual
void
initialize
(
void
);
/** post first verlet step */
virtual
void
apply_post_force
(
double
dt
);
protected
:
double
reflect
(
DENS_VEC
&
x
)
const
{
double
dn
=
(
x
-
point_
).
dot
(
normal_
);
x
-=
2
*
dn
*
normal_
;
return
dn
;
}
// internal functions
void
apply_local_forces
();
void
correct_charge_densities
();
void
correct_forces
();
double
layerDepth_
;
double
permittivityRatio_
;
NSET
&
imageNodes_
;
DENS_MAT
imageTransferOp_
;
private
:
ChargeRegulatorMethodImageCharge
();
// DO NOT define this
};
/**
* @class ChargeRegulatorMethodEffectiveCharge
* @brief ChargeRegulator with effective charges at FE quadrature pts
*/
class
ChargeRegulatorMethodEffectiveCharge
:
public
ChargeRegulatorMethod
{
typedef
std
::
map
<
int
,
std
::
pair
<
DENS_VEC
,
double
>
>
NODE_TO_XF_MAP
;
public:
/** constructor */
ChargeRegulatorMethodEffectiveCharge
(
ChargeRegulator
*
chargeRegulator
,
ChargeRegulator
::
ChargeRegulatorParameters
&
parameters
);
/** destructor */
~
ChargeRegulatorMethodEffectiveCharge
(){};
/** initialize */
virtual
void
initialize
(
void
);
/** post first verlet step */
virtual
void
apply_post_force
(
double
dt
);
protected
:
// internal functions
void
apply_local_forces
();
// member data
double
chargeDensity_
;
std
::
map
<
int
,
double
>
nodalChargePotential_
;
NODE_TO_XF_MAP
nodeXFMap_
;
bool
useSlab_
;
private:
ChargeRegulatorMethodEffectiveCharge
();
// DO NOT define this
};
};
#endif
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