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lammps/lib/atc/Kinetostat.h
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Kinetostat.h
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#ifndef KINETOSTAT_H
#define KINETOSTAT_H
// ATC headers
#include "AtomicRegulator.h"
#include "PerAtomQuantityLibrary.h"
// other headers
#include <map>
#include <set>
namespace ATC {
// forward declarations
class FundamentalAtomQuantity;
class AtfShapeFunctionRestriction;
template <typename T>
class ProtectedAtomQuantity;
/**
* @class Kinetostat
* @brief Manager class for atom-continuum control of momentum and position
*/
class Kinetostat : public AtomicRegulator {
public:
// constructor
Kinetostat(ATC_Coupling *atc,
const string & regulatorPrefix = "");
// destructor
virtual ~Kinetostat(){};
/** parser/modifier */
virtual bool modify(int narg, char **arg);
/** instantiate up the desired method(s) */
virtual void construct_methods();
// data access, intended for method objects
/** reset the nodal force to a prescribed value */
virtual void reset_lambda_contribution(const DENS_MAT & target);
private:
// DO NOT define this
Kinetostat();
};
/**
* @class KinetostatShapeFunction
* @brief Base class for implementation of kinetostat algorithms based on FE shape functions
*/
class KinetostatShapeFunction : public RegulatorShapeFunction {
public:
KinetostatShapeFunction(Kinetostat *kinetostat,
const string & regulatorPrefix = "");
virtual ~KinetostatShapeFunction(){};
/** instantiate all needed data */
virtual void construct_transfers();
protected:
// methods
/** set weighting factor for in matrix Nhat^T * weights * Nhat */
virtual void set_weights();
// member data
/** pointer to thermostat object for data */
Kinetostat * kinetostat_;
/** pointer to a time filtering object */
TimeFilter * timeFilter_;
/** stress induced by lambda */
DENS_MAN * nodalAtomicLambdaForce_;
/** filtered lambda force */
DENS_MAN * lambdaForceFiltered_;
/** atomic force induced by lambda */
ProtectedAtomQuantity<double> * atomKinetostatForce_;
/** lambda prolonged to the atoms */
ProtectedAtomQuantity<double> * atomLambda_;
/** pointer to atom velocities */
FundamentalAtomQuantity * atomVelocities_;
/** pointer to atom velocities */
FundamentalAtomQuantity * atomMasses_;
// workspace
DENS_MAT _nodalAtomicLambdaForceOut_; // matrix for output only
private:
// DO NOT define this
KinetostatShapeFunction();
};
/**
* @class GlcKinetostat
* @brief Base class for implementation of kinetostat algorithms based on Gaussian least constraints (GLC)
*/
class GlcKinetostat : public KinetostatShapeFunction {
public:
GlcKinetostat(Kinetostat *kinetostat);
virtual ~GlcKinetostat(){};
/** instantiate all needed data */
virtual void construct_transfers();
/** pre-run initialization of method data */
virtual void initialize();
protected:
// methods
/** apply forces to atoms */
virtual void apply_to_atoms(PerAtomQuantity<double> * quantity,
const DENS_MAT & lambdaAtom,
double dt=0.);
/** apply any required corrections for localized kinetostats */
virtual void apply_localization_correction(const DENS_MAT & source,
DENS_MAT & nodalField,
double weight = 1.){};
// member data
/** MD mass matrix */
DIAG_MAN & mdMassMatrix_;
/** nodeset corresponding to Hoover coupling */
set<pair<int,int> > hooverNodes_;
/** pointer to atom positions */
FundamentalAtomQuantity * atomPositions_;
private:
// DO NOT define this
GlcKinetostat();
};
/**
* @class DisplacementGlc
* @brief Enforces GLC on atomic position based on FE displacement
*/
class DisplacementGlc : public GlcKinetostat {
public:
DisplacementGlc(Kinetostat * kinetostat);
virtual ~DisplacementGlc(){};
/** instantiate all needed data */
virtual void construct_transfers();
/** pre-run initialization of method data */
virtual void initialize();
/** applies kinetostat to atoms */
virtual void apply_post_predictor(double dt);
/** get data for output */
virtual void output(OUTPUT_LIST & outputData);
/** determine if local shape function matrices are needed */
virtual bool use_local_shape_functions() const {return (!atomicRegulator_->use_lumped_lambda_solve()) && atomicRegulator_->use_localized_lambda();};
protected:
// methods
/** set weighting factor for in matrix Nhat^T * weights * Nhat */
virtual void set_weights();
/** does initial filtering operations before main computation */
virtual void apply_pre_filtering(double dt);
/** sets up and solves kinetostat equations */
virtual void compute_kinetostat(double dt);
/** sets up appropriate rhs for kinetostat equations */
virtual void set_kinetostat_rhs(DENS_MAT & rhs, double dt);
/** computes the nodal FE force applied by the kinetostat */
virtual void compute_nodal_lambda_force(double dt);
/** apply any required corrections for localized kinetostats */
virtual void apply_localization_correction(const DENS_MAT & source,
DENS_MAT & nodalField,
double weight = 1.);
// data
/** restricted atomic displacements at the nodes */
DENS_MAN * nodalAtomicMassWeightedDisplacement_;
/** clone of FE displacement field */
DENS_MAN & nodalDisplacements_;
private:
// DO NOT define this
DisplacementGlc();
};
/**
* @class DisplacementGlcFiltered
* @brief Enforces GLC on time filtered atomic position based on FE displacement
*/
//--------------------------------------------------------
//--------------------------------------------------------
// Class DisplacementGlcFiltered
//--------------------------------------------------------
//--------------------------------------------------------
class DisplacementGlcFiltered : public DisplacementGlc {
public:
DisplacementGlcFiltered(Kinetostat * kinetostat);
virtual ~DisplacementGlcFiltered(){};
/** get data for output */
virtual void output(OUTPUT_LIST & outputData);
protected:
// methods
/** does initial filtering operations before main computation */
virtual void apply_pre_filtering(double dt);
/** sets up appropriate rhs for kinetostat equations */
virtual void set_kinetostat_rhs(DENS_MAT & rhs, double dt);
/** computes the nodal FE force applied by the kinetostat */
virtual void compute_nodal_lambda_force(double dt);
// data
/** clone of FE nodal atomic displacement field */
DENS_MAN & nodalAtomicDisplacements_;
private:
// DO NOT define this
DisplacementGlcFiltered();
};
/**
* @class VelocityGlc
* @brief Enforces GLC on atomic velocity based on FE velocity
*/
//--------------------------------------------------------
//--------------------------------------------------------
// Class VelocityGlc
//--------------------------------------------------------
//--------------------------------------------------------
class VelocityGlc : public GlcKinetostat {
public:
VelocityGlc(Kinetostat * kinetostat);
virtual ~VelocityGlc(){};
/** instantiate all needed data */
virtual void construct_transfers();
/** pre-run initialization of method data */
virtual void initialize();
/** applies kinetostat to atoms */
virtual void apply_mid_predictor(double dt);
/** applies kinetostat to atoms */
virtual void apply_post_corrector(double dt);
/** get data for output */
virtual void output(OUTPUT_LIST & outputData);
/** determine if local shape function matrices are needed */
virtual bool use_local_shape_functions() const {return (!atomicRegulator_->use_lumped_lambda_solve()) && atomicRegulator_->use_localized_lambda();};
protected:
// methods
/** set weighting factor for in matrix Nhat^T * weights * Nhat */
virtual void set_weights();
/** does initial filtering operations before main computation */
virtual void apply_pre_filtering(double dt);
/** sets up and solves kinetostat equations */
virtual void compute_kinetostat(double dt);
/** sets up appropriate rhs for kinetostat equations */
virtual void set_kinetostat_rhs(DENS_MAT & rhs, double dt);
/** computes the nodal FE force applied by the kinetostat */
virtual void compute_nodal_lambda_force(double dt);
/** apply any required corrections for localized kinetostats */
virtual void apply_localization_correction(const DENS_MAT & source,
DENS_MAT & nodalField,
double weight = 1.);
// data
/** restricted atomic displacements at the nodes */
DENS_MAN * nodalAtomicMomentum_;
/** clone of FE velocity field */
DENS_MAN & nodalVelocities_;
private:
// DO NOT define this
VelocityGlc();
};
/**
* @class VelocityGlcFiltered
* @brief Enforces GLC on time filtered atomic velocity based on FE velocity
*/
//--------------------------------------------------------
//--------------------------------------------------------
// Class VelocityGlcFiltered
//--------------------------------------------------------
//--------------------------------------------------------
class VelocityGlcFiltered : public VelocityGlc {
public:
VelocityGlcFiltered(Kinetostat * kinetostat);
virtual ~VelocityGlcFiltered(){};
/** get data for output */
virtual void output(OUTPUT_LIST & outputData);
protected:
// methods
/** does initial filtering operations before main computation */
virtual void apply_pre_filtering(double dt);
/** sets up appropriate rhs for kinetostat equations */
virtual void set_kinetostat_rhs(DENS_MAT & rhs, double dt);
/** computes the nodal FE force applied by the kinetostat */
virtual void compute_nodal_lambda_force(double dt);
// data
/** clone of FE nodal atomic velocity field */
DENS_MAN & nodalAtomicVelocities_;
private:
// DO NOT define this
VelocityGlcFiltered();
};
/**
* @class StressFlux
* @brief Enforces GLC on atomic forces based on FE stresses or accelerations
*/
//--------------------------------------------------------
//--------------------------------------------------------
// Class StressFlux
//--------------------------------------------------------
//--------------------------------------------------------
class StressFlux : public GlcKinetostat {
public:
StressFlux(Kinetostat * kinetostat);
virtual ~StressFlux();
/** instantiate all needed data */
virtual void construct_transfers();
/** applies kinetostat to atoms in the mid-predictor phase */
virtual void apply_mid_predictor(double dt);
/** applies kinetostat to atoms in the post-corrector phase */
virtual void apply_post_corrector(double dt);
/** compute boundary flux, requires thermostat input since it is part of the coupling scheme */
virtual void compute_boundary_flux(FIELDS & fields);
/** get data for output */
virtual void output(OUTPUT_LIST & outputData);
/** sets filtered ghost force to prescribed value */
void reset_filtered_ghost_force(DENS_MAT & targetForce);
/** returns reference to filtered ghost force */
DENS_MAN & filtered_ghost_force() {return nodalGhostForceFiltered_;};
/** determine if local shape function matrices are needed */
virtual bool use_local_shape_functions() const {return ((!atomicRegulator_->use_lumped_lambda_solve()) && atomicRegulator_->use_localized_lambda());};
protected:
// data
/** nodal force */
DENS_MAN & nodalForce_;
/** nodal force due to atoms */
DENS_MAN * nodalAtomicForce_;
/** nodal ghost force */
AtfShapeFunctionRestriction * nodalGhostForce_;
/** filtered ghost force */
DENS_MAN nodalGhostForceFiltered_;
/** reference to ATC sources coming from prescribed data, AtC coupling, and extrinsic coupling */
DENS_MAN & momentumSource_;
// methods
/** does initial filtering operations before main computation */
virtual void apply_pre_filtering(double dt);
/** sets up and solves kinetostat equations */
virtual void compute_kinetostat(double dt);
/** sets up appropriate rhs for kinetostat equations */
virtual void set_kinetostat_rhs(DENS_MAT & rhs, double dt);
/** computes the nodal FE force applied by the kinetostat */
virtual void compute_nodal_lambda_force(double dt);
/** apply forces to atoms */
virtual void apply_to_atoms(PerAtomQuantity<double> * atomVelocities,
const DENS_MAT & lambdaForce,
double dt);
/** adds in finite element rhs contributions */
virtual void add_to_rhs(FIELDS & rhs);
// workspace
DENS_MAT _deltaVelocity_; // change in velocity during time integration
private:
// DO NOT define this
StressFlux();
};
/**
* @class StressFluxGhost
* @brief Enforces GLC on atomic forces based on FE stresses or accelerations, using
* the ghost forces to prescribe the FE boundary stress
*/
//--------------------------------------------------------
//--------------------------------------------------------
// Class StressFluxGhost
//--------------------------------------------------------
//--------------------------------------------------------
class StressFluxGhost : public StressFlux {
public:
StressFluxGhost(Kinetostat * kinetostat);
virtual ~StressFluxGhost() {};
/** instantiate all needed data */
virtual void construct_transfers();
/** compute boundary flux, requires kinetostat input since it is part of the coupling scheme */
virtual void compute_boundary_flux(FIELDS & fields);
protected:
// methods
/** sets up appropriate rhs for kinetostat equations */
virtual void set_kinetostat_rhs(DENS_MAT & rhs, double dt);
/** adds in finite element rhs contributions */
virtual void add_to_rhs(FIELDS & rhs);
private:
// DO NOT define this
StressFluxGhost();
};
/**
* @class StressFluxFiltered
* @brief Enforces GLC on time filtered atomic forces based on FE stresses or accelerations
*/
//--------------------------------------------------------
//--------------------------------------------------------
// Class StressFluxFiltered
//--------------------------------------------------------
//--------------------------------------------------------
class StressFluxFiltered : public StressFlux {
public:
StressFluxFiltered(Kinetostat * kinetostat);
virtual ~StressFluxFiltered(){};
/** adds in finite element rhs contributions */
virtual void add_to_rhs(FIELDS & rhs);
/** get data for output */
virtual void output(OUTPUT_LIST & outputData);
protected:
// data
DENS_MAN & nodalAtomicVelocity_;
// methods
/** sets up appropriate rhs for kinetostat equations */
virtual void set_kinetostat_rhs(DENS_MAT & rhs, double dt);
/** apply forces to atoms */
virtual void apply_to_atoms(PerAtomQuantity<double> * quantity,
const DENS_MAT & lambdaAtom,
double dt);
private:
// DO NOT define this
StressFluxFiltered();
};
/**
* @class KinetostatGlcFs
* @brief Base class for implementation of kinetostat algorithms based on Gaussian least constraints (GLC)
* when fractional step time integration is used
*/
class KinetostatGlcFs : public KinetostatShapeFunction {
public:
KinetostatGlcFs(Kinetostat *kinetostat,
const string & regulatorPrefix = "");
virtual ~KinetostatGlcFs(){};
/** instantiate all needed data */
virtual void construct_transfers();
/** pre-run initialization of method data */
virtual void initialize();
/** applies thermostat to atoms in the predictor phase */
virtual void apply_pre_predictor(double dt);
/** applies thermostat to atoms in the post-corrector phase */
virtual void apply_post_corrector(double dt);
/** get data for output */
virtual void output(OUTPUT_LIST & outputData);
protected:
// methods
/** determine mapping from all nodes to those to which the kinetostat applies */
void compute_rhs_map();
/** sets up appropriate rhs for kinetostat equations */
virtual void set_kinetostat_rhs(DENS_MAT & rhs,
double dt) = 0;
/** apply forces to atoms */
virtual void apply_to_atoms(PerAtomQuantity<double> * atomicVelocity,
const DENS_MAN * nodalAtomicEnergy,
const DENS_MAT & lambdaForce,
DENS_MAT & nodalAtomicLambdaPower,
double dt);
/** add contributions from kinetostat to FE energy */
virtual void add_to_momentum(const DENS_MAT & nodalLambdaForce,
DENS_MAT & deltaMomemtum,
double dt) = 0;
/* sets up and solves the linear system for lambda */
virtual void compute_lambda(double dt);
/** sets up the transfer which is the set of nodes being regulated */
virtual void construct_regulated_nodes() = 0;
// member data
/** reference to AtC FE velocity */
DENS_MAN & velocity_;
/** nodal atomic momentum */
DENS_MAN * nodalAtomicMomentum_;
/** right-hand side data for thermostat equation */
DENS_MAT rhs_;
/** mapping from all to regulated nodes */
DENS_MAT rhsMap_;
// workspace
DENS_MAT _lambdaForceOutput_; // force applied by lambda in output format
DENS_MAT _velocityDelta_; // change in velocity when lambda force is applied
DENS_MAT _deltaMomentum_; // FE velocity change from kinetostat
private:
// DO NOT define this
KinetostatGlcFs();
};
/**
* @class KinetostatFlux
* @brief Implementation of kinetostat algorithms based on Gaussian least constraints (GLC)
* which apply stresses when fractional step time integration is used
*/
class KinetostatFlux : public KinetostatGlcFs {
public:
KinetostatFlux(Kinetostat *kinetostat,
const string & regulatorPrefix = "");
virtual ~KinetostatFlux(){};
/** instantiate all needed data */
virtual void construct_transfers();
/** pre-run initialization of method data */
virtual void initialize();
/** applies thermostat to atoms in the predictor phase */
virtual void apply_pre_predictor(double dt);
/** applies thermostat to atoms in the post-corrector phase */
virtual void apply_post_corrector(double dt);
/** enables resetting of filtered ghost force */
void reset_filtered_ghost_force(DENS_MAT & target);
protected:
// methods
/** sets up appropriate rhs for kinetostat equations */
virtual void set_kinetostat_rhs(DENS_MAT & rhs,
double dt);
/** add contributions from kinetostat to FE energy */
virtual void add_to_momentum(const DENS_MAT & nodalLambdaForce,
DENS_MAT & deltaMomemtum,
double dt);
/** sets up the transfer which is the set of nodes being regulated */
virtual void construct_regulated_nodes();
// member data
/** reference to ATC sources coming from prescribed data, AtC coupling, and extrinsic coupling */
DENS_MAN & momentumSource_;
/** force from ghost atoms restricted to nodes */
DENS_MAN * nodalGhostForce_;
/** filtered nodal ghost force */
DENS_MAN * nodalGhostForceFiltered_;
private:
// DO NOT define this
KinetostatFlux();
};
/**
* @class KinetostatFluxGhost
* @brief Implements ghost-atom boundary flux and other loads for fractional-step based kinetostats
*/
class KinetostatFluxGhost : public KinetostatFlux {
public:
KinetostatFluxGhost(Kinetostat *kinetostat,
const string & regulatorPrefix = "");
virtual ~KinetostatFluxGhost(){};
/** instantiate all needed data */
virtual void construct_transfers();
/** compute boundary flux */
virtual void compute_boundary_flux(FIELDS & fields);
protected:
/** sets up appropriate rhs for kinetostat equations */
virtual void set_kinetostat_rhs(DENS_MAT & rhs,
double dt);
/** add contributions from kinetostat to FE energy */
virtual void add_to_momentum(const DENS_MAT & nodalLambdaForce,
DENS_MAT & deltaMomemtum,
double dt);
private:
// DO NOT define this
KinetostatFluxGhost();
};
/**
* @class KinetostatFixed
* @brief Implementation of kinetostat algorithms based on Gaussian least constraints (GLC)
* which perform Hoover coupling when fractional step time integration is used
*/
class KinetostatFixed : public KinetostatGlcFs {
public:
KinetostatFixed(Kinetostat *kinetostat,
const string & regulatorPrefix = "");
virtual ~KinetostatFixed(){};
/** instantiate all needed data */
virtual void construct_transfers();
/** pre-run initialization of method data */
virtual void initialize();
/** applies thermostat to atoms in the predictor phase */
virtual void apply_pre_predictor(double dt);
/** applies thermostat to atoms in the post-corrector phase */
virtual void apply_post_corrector(double dt);
/** determine if local shape function matrices are needed */
virtual bool use_local_shape_functions() const {return atomicRegulator_->use_localized_lambda();};
protected:
// methods
/** initialize data for tracking the change in nodal atomic velocity */
virtual void initialize_delta_nodal_atomic_momentum(double dt);
/** compute the change in nodal atomic velocity */
virtual void compute_delta_nodal_atomic_momentum(double dt);
/** sets up appropriate rhs for kinetostat equations */
virtual void set_kinetostat_rhs(DENS_MAT & rhs,
double dt);
/** add contributions from kinetostat to FE energy */
virtual void add_to_momentum(const DENS_MAT & nodalLambdaForce,
DENS_MAT & deltaMomemtum,
double dt);
/* sets up and solves the linear system for lambda */
virtual void compute_lambda(double dt);
/** flag for halving the applied force to mitigate numerical errors */
bool halve_force();
/** sets up the transfer which is the set of nodes being regulated */
virtual void construct_regulated_nodes();
// member data
/** MD mass matrix */
DIAG_MAN & mdMassMatrix_;
/** change in FE momentum over a timestep */
DENS_MAT deltaFeMomentum_;
/** initial FE momentum used to compute change */
DENS_MAT initialFeMomentum_;
/** change in restricted atomic FE momentum over a timestep */
DENS_MAT deltaNodalAtomicMomentum_;
/** intial restricted atomic FE momentum used to compute change */
DENS_MAT initialNodalAtomicMomentum_;
/** filtered nodal atomic momentum */
DENS_MAN nodalAtomicMomentumFiltered_;
/** hack to determine if first timestep has been passed */
bool isFirstTimestep_;
private:
// DO NOT define this
KinetostatFixed();
};
}
#endif
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