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lammps/lib/atc/TransferLibrary.h
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TransferLibrary.h
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// a library for the various transfer operators used in ATC
#ifndef TRANSFER_LIBRARY_H
#define TRANSFER_LIBRARY_H
#include <string>
#include <map>
#include <vector>
// ATC_Method headers
#include "TransferOperator.h"
namespace ATC {
// forward declarations
class ATC_Method;
class ATC_Coupling;
class FE_Engine;
class FE_Mesh;
class PrescribedDataManager;
class LargeToSmallAtomMap;
class MoleculeSet;
/**
* @class NodalAtomVolume
* @brief Computes the nodal volumes which coarse grain the volume per atom
*/
class NodalAtomVolume : public DenseMatrixTransfer<double> {
public:
// constructor
NodalAtomVolume(ATC_Method * atc, SPAR_MAN * shapeFunction);
// destructor
virtual ~NodalAtomVolume() {shapeFunction_->remove_dependence(this);};
/** apply transfer operator */
virtual void reset_quantity() const;
/** overload function to get the number rows */
virtual int nRows() const;
/** overload function to get the number columns */
virtual int nCols() const;
protected:
/** applies the needed averaging operation to get the appropriate average volume */
virtual double averaging_operation(const double totalVolume) const;
/** pointer to atc method object */
const ATC_Method * atc_;
/** shape function matrix used to base volumes on */
SPAR_MAN * shapeFunction_;
/** pointer to lammps interface */
const LammpsInterface * lammpsInterface_;
/** pointer to the FE engine */
const FE_Engine * feEngine_;
/** tolerance used in the linear solver */
const double tol_;
// workspace variables
mutable DIAG_MAT _rhsMatrix_;
mutable DENS_VEC _rhs_;
mutable DENS_VEC _scale_;
private:
// do not define
NodalAtomVolume();
};
/**
* @class NodalVolume
* @brief Computes the nodal volumes associated with the support of each nodal shape function
*/
class NodalVolume : public NodalAtomVolume {
public:
// constructor
NodalVolume(ATC_Method * atc, SPAR_MAN * shapeFunction) : NodalAtomVolume(atc,shapeFunction) {};
// destructor
virtual ~NodalVolume() {};
protected:
/** applies the needed averaging operation to get the appropriate average volume */
virtual double averaging_operation(const double totalVolume) const;
private:
// do not define
NodalVolume();
};
/**
* @class NodalAtomVolumeElement
* @brief Computes the nodal volumes which coarse grain the volume per atom based on element volumes
*/
class NodalAtomVolumeElement : public DenseMatrixTransfer<double> {
public:
// constructor
NodalAtomVolumeElement(ATC_Method * atc, SPAR_MAN * shapeFunction,
PerAtomQuantity<int> * atomElement=NULL);
// destructor
virtual ~NodalAtomVolumeElement() {
shapeFunction_->remove_dependence(this);
atomElement_->remove_dependence(this);
};
/** apply transfer operator */
virtual void reset_quantity() const;
/** overload function to get the number rows */
virtual int nRows() const;
/** overload function to get the number columns */
virtual int nCols() const;
protected:
/** pointer to atc method object */
ATC_Method * atc_;
/** shape function matrix used to base volumes on */
SPAR_MAN * shapeFunction_;
/** object containing the elements associated with each atom */
PerAtomQuantity<int> * atomElement_;
/** pointer to the FE engine */
const FE_Engine * feEngine_;
/** tolerance used in the linear solver */
const double tol_;
// workspace variables
mutable DIAG_MAT _nodeVolumesMatrix_;
mutable DENS_VEC _nodeVolumes_;
mutable DENS_VEC _nodeElementVolumes_;
mutable DENS_MAT _nodalCoords_;
mutable DENS_VEC _scale_;
private:
// do not define
NodalAtomVolumeElement();
};
/**
* @class AtomTypeElement
* @brief determines if the given atom type is in each element
*/
class AtomTypeElement : public DenseMatrixTransfer<int> {
public:
// constructor
AtomTypeElement(ATC_Coupling * atc,
PerAtomQuantity<int> * atomElement = NULL);
// destructor
virtual ~AtomTypeElement() {
atomElement_->remove_dependence(this);
};
/** apply transfer operator */
virtual void reset_quantity() const;
protected:
/** map from atom to the element in which it resides */
PerAtomQuantity<int> * atomElement_;
/** number of element */
int nElts_;
// workspace
mutable INT_ARRAY _quantityLocal_;
private:
// do not define
AtomTypeElement();
};
/**
* @class ElementMask
* @brief determines which elements should be used for FE quadrature
*/
class ElementMask : public DenseMatrixTransfer<bool> {
public:
// constructor
ElementMask(ATC_Coupling * atc,
MatrixDependencyManager<DenseMatrix, int> * hasInternal = NULL,
MatrixDependencyManager<DenseMatrix, int> * hasGhost = NULL);
// destructor
virtual ~ElementMask() {
hasInternal_->remove_dependence(this);
if (hasGhost_) hasGhost_->remove_dependence(this);
};
/** apply transfer operator */
virtual void reset_quantity() const;
protected:
/** shape function matrix over the internal atoms used to help define the geometry */
MatrixDependencyManager<DenseMatrix, int> * hasInternal_;
/** shape function matrix over the ghost atoms used to help define the geometry */
MatrixDependencyManager<DenseMatrix, int> * hasGhost_;
/** finite element engine */
const FE_Engine * feEngine_;
private:
// do not define
ElementMask();
};
/**
* @class AtomElementMask
* @brief determines which elements should be used for FE quadrature based on presence of atoms
*/
class AtomElementMask : public DenseMatrixTransfer<bool> {
public:
// constructor
AtomElementMask(ATC_Coupling * atc,
MatrixDependencyManager<DenseMatrix, int> * hasAtoms = NULL);
// destructor
virtual ~AtomElementMask() {
hasAtoms_->remove_dependence(this);
};
/** apply transfer operator */
virtual void reset_quantity() const;
protected:
/** shape function matrix over the atoms used to help define the geometry */
MatrixDependencyManager<DenseMatrix, int> * hasAtoms_;
/** finite element engine */
const FE_Engine * feEngine_;
private:
// do not define
AtomElementMask();
};
/**
* @class NodalGeometryType
* @brief Computes the computational geometry associated with each node with respect to the FE and MD regions
*/
class NodalGeometryType : public DenseMatrixTransfer<int> {
public:
// constructor
NodalGeometryType(ATC_Coupling * atc,
MatrixDependencyManager<DenseMatrix, int> * hasInternal = NULL,
MatrixDependencyManager<DenseMatrix, int> * hasGhost = NULL);
// destructor
virtual ~NodalGeometryType() {
hasInternal_->remove_dependence(this);
if (hasGhost_) hasGhost_->remove_dependence(this);
};
/** apply transfer operator */
virtual void reset_quantity() const;
protected:
/** shape function matrix over the internal atoms used to help define the geometry */
MatrixDependencyManager<DenseMatrix, int> * hasInternal_;
/** shape function matrix over the ghost atoms used to help define the geometry */
MatrixDependencyManager<DenseMatrix, int> * hasGhost_;
/** finite element engine */
const FE_Engine * feEngine_;
/** number of nodes in the mesh */
int nNodes_;
/** number of elements in the mesh */
int nElts_;
// workspace
// ints so they can be shared through MPI
mutable Array<int> _nodesInternal_, _nodesGhost_;
private:
// do not define
NodalGeometryType();
};
/**
* @class NodalGeometryTypeElementSet
* @brief Divdes nodes into MD, FE, and boundary based on if they are connected to nodes in internal and not internal
*/
class NodalGeometryTypeElementSet : public DenseMatrixTransfer<int> {
public:
// constructor
NodalGeometryTypeElementSet(ATC_Coupling * atc,
MatrixDependencyManager<DenseMatrix, int> * hasInternal = NULL);
// destructor
virtual ~NodalGeometryTypeElementSet() {
hasInternal_->remove_dependence(this);
};
/** apply transfer operator */
virtual void reset_quantity() const;
protected:
/** shape function matrix over the internal atoms used to help define the geometry */
MatrixDependencyManager<DenseMatrix, int> * hasInternal_;
/** finite element engine */
const FE_Engine * feEngine_;
/** number of nodes in the mesh */
int nNodes_;
/** number of elements in the mesh */
int nElts_;
// workspace
// ints so they can be shared through MPI
mutable Array<int> _nodesInternal_, _nodesGhost_;
private:
// do not define
NodalGeometryTypeElementSet();
};
/**
* @class LargeToSmallMap
* @brief mapping from a larger set to a smaller set
*/
class LargeToSmallMap : public DenseMatrixTransfer<int> {
public:
// constructor
LargeToSmallMap() : size_(0) {};
// destructor
virtual ~LargeToSmallMap() {};
/** get the number of elements associated with the map */
virtual int size() const {this->quantity(); return size_;};
protected:
/** number of nodes in the map */
mutable int size_;
};
/**
* @class NodeToSubset
* @brief mapping from all nodes to a subset
*/
class NodeToSubset : public LargeToSmallMap {
public:
// constructor
NodeToSubset(ATC_Method * atc,
SetDependencyManager<int> * subsetNodes);
// destructor
virtual ~NodeToSubset() {
subsetNodes_->remove_dependence(this);
};
/** apply transfer operator */
virtual void reset_quantity() const;
protected:
/** pointer to atc to get the number of nodes */
const ATC_Method * atc_;
/** map from atom to the element in which it resides */
SetDependencyManager<int> * subsetNodes_;
private:
// do not define
NodeToSubset();
};
/**
* @class SubsetToNode
* @brief mapping from a subset of nodes to all nodes
*/
class SubsetToNode : public DenseMatrixTransfer<int> {
public:
// constructor
SubsetToNode(NodeToSubset * nodeToSubset);
// destructor
virtual ~SubsetToNode() {
nodeToSubset_->remove_dependence(this);
};
/** apply transfer operator */
virtual void reset_quantity() const;
protected:
/** map from atom to the element in which it resides */
NodeToSubset * nodeToSubset_;
private:
// do not define
SubsetToNode();
};
/**
* @class ReducedSparseMatrix
* @brief reduction of a sparse matrix to only those columns consistent with the map
*/
class ReducedSparseMatrix : public SparseMatrixTransfer<double> {
public:
// constructor
ReducedSparseMatrix(ATC_Method * atc,
SPAR_MAN * source,
LargeToSmallAtomMap * map);
// destructor
virtual ~ReducedSparseMatrix();
/** apply transfer operator */
virtual void reset_quantity() const;
protected:
/** original quantity */
SPAR_MAN * source_;
/** mapping transfer */
LargeToSmallAtomMap * map_;
// workspace
mutable DenseVector<double> _row_; // vector storing the row values of a matrix
mutable DenseVector<INDEX> _index_; // vector storing the column indices of the values
private:
// do not define
ReducedSparseMatrix();
};
/**
* @class RowMappedSparseMatrix
* @brief mapping of rows from a sparse matrix to a new sparse matrix
*/
class RowMappedSparseMatrix : public ReducedSparseMatrix {
public:
// constructor
RowMappedSparseMatrix(ATC_Method * atc,
SPAR_MAN * source,
LargeToSmallAtomMap * map) :
ReducedSparseMatrix(atc,source,map) {};
// destructor
virtual ~RowMappedSparseMatrix() {};
/** apply transfer operator */
virtual void reset_quantity() const;
protected:
private:
// do not define
RowMappedSparseMatrix();
};
/**
* @class RowMappedSparseMatrixVector
* @brief mapping of rows from a vector sparse matrices to a new vector of sparse matrices
*/
class RowMappedSparseMatrixVector : public VectorTransfer<SPAR_MAT * > {
public:
// constructor
RowMappedSparseMatrixVector(ATC_Method * atc,
VectorDependencyManager<SPAR_MAT * > * source,
LargeToSmallAtomMap * map);
// destructor
virtual ~RowMappedSparseMatrixVector();
/** apply transfer operator */
virtual void reset_quantity() const;
protected:
/** original quantity */
VectorDependencyManager<SPAR_MAT * > * source_;
/** mapping transfer */
LargeToSmallAtomMap * map_;
// workspace
mutable DenseVector<double> _row_; // vector storing the row values of a matrix
mutable DenseVector<INDEX> _index_; // vector storing the column indices of the values
private:
// do not define
RowMappedSparseMatrixVector();
};
/**
* @class MappedDiagonalMatrix
* @brief mapping of a diagonal matrix to a new diagronal matrix
*/
class MappedDiagonalMatrix : public DiagonalMatrixTransfer<double> {
public:
// constructor
MappedDiagonalMatrix(ATC_Method * atc,
DIAG_MAN * source,
LargeToSmallAtomMap * map);
// destructor
virtual ~MappedDiagonalMatrix();
/** apply transfer operator */
virtual void reset_quantity() const;
protected:
/** original quantity */
DIAG_MAN * source_;
/** mapping transfer */
LargeToSmallAtomMap * map_;
private:
// do not define
MappedDiagonalMatrix();
};
/**
* @class MappedQuantity
* @brief generic reduced mapping
*/
class MappedQuantity : public DenseMatrixTransfer<double> {
public:
// constructor
MappedQuantity(ATC_Method * atc,
DENS_MAN * source,
LargeToSmallMap * map);
// destructor
virtual ~MappedQuantity() {
source_->remove_dependence(this);
map_->remove_dependence(this);
};
/** apply transfer operator */
virtual void reset_quantity() const;
protected:
/** original quantity */
DENS_MAN * source_;
/** mapping transfer */
LargeToSmallMap * map_;
private:
// do not define
MappedQuantity();
};
/**
* @class RegulatedNodes
* @brief set of all nodes being controlled by an atomic regulator
*/
class RegulatedNodes : public SetTransfer<int> {
public:
// constructor
RegulatedNodes(ATC_Coupling * atc,
FieldName fieldName = NUM_TOTAL_FIELDS,
MatrixDependencyManager<DenseMatrix, int> * nodalGeometryType = NULL);
// destructor
virtual ~RegulatedNodes() {
nodalGeometryType_->remove_dependence(this);
};
protected:
/** recomputes the set of regulated nodes based on prescribed data and atom locations */
virtual void reset_quantity() const;
/** map from fields to their sizes */
std::map<FieldName,int> fieldSizes_;
/** map from atom to element in which it resides */
MatrixDependencyManager<DenseMatrix, int> * nodalGeometryType_;
/** pointer to atc object */
ATC_Coupling * atc_;
/** pointer to the finite element engine */
const FE_Engine * feEngine_;
/** pointer to the prescribed data manager */
const PrescribedDataManager * prescribedDataManager_;
// methods
/** adds boundary nodes */
void insert_boundary_nodes() const;
/** adds nodes associated with boundary facesets */
void insert_boundary_faces() const;
/** adds fixed nodes */
void insert_fixed_nodes() const;
/** adds nodes associated with face fluxes */
void insert_face_fluxes() const;
/** adds nodes associated with element fluxes */
void insert_element_fluxes() const;
private:
// do not define
RegulatedNodes();
};
/**
* @class FluxNodes
* @brief set of all nodes being controlled by an atomic regulator for fluxes
*/
class FluxNodes : public RegulatedNodes {
public:
// constructor
FluxNodes(ATC_Coupling * atc,
FieldName fieldName = NUM_TOTAL_FIELDS,
MatrixDependencyManager<DenseMatrix, int> * nodalGeometryType = NULL) :
RegulatedNodes(atc,fieldName,nodalGeometryType) {};
// destructor
virtual ~FluxNodes() {};
protected:
/** recomputes the set of regulated nodes based on prescribed data and atom locations */
virtual void reset_quantity() const;
private:
// do not define
FluxNodes();
};
/**
* @class BoundaryNodes
* @brief set of all nodes associated with the FE/MD boundary
*/
class BoundaryNodes : public RegulatedNodes {
public:
// constructor
BoundaryNodes(ATC_Coupling * atc,
FieldName fieldName = NUM_TOTAL_FIELDS,
MatrixDependencyManager<DenseMatrix, int> * nodalGeometryType = NULL) :
RegulatedNodes(atc,fieldName,nodalGeometryType) {};
// destructor
virtual ~BoundaryNodes() {};
protected:
/** recomputes the set of regulated nodes based on prescribed data and atom locations */
virtual void reset_quantity() const;
private:
// do not define
BoundaryNodes();
};
/**
* @class FluxBoundaryNodes
* @brief set of all nodes being controlled by an atomic regulator for fluxes
*/
class FluxBoundaryNodes : public FluxNodes {
public:
// constructor
FluxBoundaryNodes(ATC_Coupling * atc,
FieldName fieldName = NUM_TOTAL_FIELDS,
MatrixDependencyManager<DenseMatrix, int> * nodalGeometryType = NULL) :
FluxNodes(atc,fieldName,nodalGeometryType) {};
// destructor
virtual ~FluxBoundaryNodes() {};
protected:
/** recomputes the set of regulated nodes based on prescribed data and atom locations */
virtual void reset_quantity() const;
private:
// do not define
FluxBoundaryNodes();
};
/**
* @class AllRegulatedNodes
* @brief set of all nodes being controlled by an atomic regulator when localization is used
*/
class AllRegulatedNodes : public FluxBoundaryNodes {
public:
// constructor
AllRegulatedNodes(ATC_Coupling * atc,
FieldName fieldName = NUM_TOTAL_FIELDS,
MatrixDependencyManager<DenseMatrix, int> * nodalGeometryType = NULL) :
FluxBoundaryNodes(atc,fieldName,nodalGeometryType) {};
// destructor
virtual ~AllRegulatedNodes() {};
protected:
/** recomputes the set of regulated nodes based on prescribed data and atom locations */
virtual void reset_quantity() const;
private:
// do not define
AllRegulatedNodes();
};
/**
* @class FixedNodes
* @brief set of all nodes being controlled by an atomic regulator which are fixed
*/
class FixedNodes : public RegulatedNodes {
public:
// constructor
FixedNodes(ATC_Coupling * atc,
FieldName fieldName = NUM_TOTAL_FIELDS,
MatrixDependencyManager<DenseMatrix, int> * nodalGeometryType = NULL) :
RegulatedNodes(atc,fieldName,nodalGeometryType) {};
// destructor
virtual ~FixedNodes() {};
protected:
/** recomputes the set of regulated nodes based on prescribed data and atom locations */
virtual void reset_quantity() const;
private:
// do not define
FixedNodes();
};
/**
* @class FixedBoundaryNodes
* @brief set of all nodes being controlled by an atomic regulator which are fixed, including for coupling
*/
class FixedBoundaryNodes : public FixedNodes {
public:
// constructor
FixedBoundaryNodes(ATC_Coupling * atc,
FieldName fieldName = NUM_TOTAL_FIELDS,
MatrixDependencyManager<DenseMatrix, int> * nodalGeometryType = NULL) :
FixedNodes(atc,fieldName,nodalGeometryType) {};
// destructor
virtual ~FixedBoundaryNodes() {};
protected:
/** recomputes the set of regulated nodes based on prescribed data and atom locations */
virtual void reset_quantity() const;
private:
// do not define
FixedBoundaryNodes();
};
/**
* @class ElementMaskNodeSet
* @brief determines which elements should be used for FE quadrature based on them possessing certain nodes
*/
class ElementMaskNodeSet : public DenseMatrixTransfer<bool> {
public:
// constructor
ElementMaskNodeSet(ATC_Coupling * atc,
SetDependencyManager<int> * nodeSet);
// destructor
virtual ~ElementMaskNodeSet() {
nodeSet_->remove_dependence(this);
};
/** apply transfer operator */
virtual void reset_quantity() const;
protected:
/** transfer determining used nodes */
SetDependencyManager<int> * nodeSet_;
/** finite element mesh */
const FE_Mesh * feMesh_;
private:
// do not define
ElementMaskNodeSet();
};
/**
* @class PointToElementMap
* @brief Class for identifying the element associated with a given point
*/
class PointToElementMap : public DenseMatrixTransfer<int> {
public:
// constructor
PointToElementMap(ATC_Method * atc,
MatrixDependencyManager<DenseMatrix, double> * pointPositions);
// destructor
virtual ~PointToElementMap();
protected:
/** resets the data if necessary */
virtual void reset_quantity() const;
/** point positions */
MatrixDependencyManager<DenseMatrix, double> * pointPositions_;
/** pointer to finite element mesh */
const FE_Mesh * feMesh_;
private:
// do not define
PointToElementMap();
};
/**
* @class Interpolant
* @brief constructs the spatial values of the shape functions
*/
class Interpolant : public SparseMatrixTransfer<double> {
public:
// constructor
Interpolant(ATC_Method * atc,
MatrixDependencyManager<DenseMatrix, int>* pointToElementMap,
DENS_MAN* pointPositions);
// destructor
virtual ~Interpolant() {
pointToElementMap_->remove_dependence(this);
pointPositions_->remove_dependence(this);
};
protected:
/** does the actual computation of the quantity */
virtual void reset_quantity() const;
protected:
/** map from point coordinates to element */
MatrixDependencyManager<DenseMatrix, int>* pointToElementMap_;
/** coordinates used to evaluate shape functions */
DENS_MAN* pointPositions_;
/** pointer to the FE engine */
const FE_Engine * feEngine_;
private:
// do not define
Interpolant();
};
/**
* @class InterpolantGradient
* @brief constructs the spatial derivatives of the shape functions
*/
class InterpolantGradient : public VectorTransfer<SPAR_MAT * > {
public:
// constructor
InterpolantGradient(ATC_Method * atc,
MatrixDependencyManager<DenseMatrix, int>* pointToElementMap,
DENS_MAN* pointPositions);
// destructor
virtual ~InterpolantGradient();
protected:
/** does the actual computation of the quantity */
virtual void reset_quantity() const;
protected:
/** map from point coordinates to element */
MatrixDependencyManager<DenseMatrix, int>* pointToElementMap_;
/** coordinates used to evaluate shape functions */
DENS_MAN* pointPositions_;
/** pointer to the FE engine */
const FE_Engine * feEngine_;
private:
// do not define
InterpolantGradient();
};
/**
* @class PerAtomShapeFunctionGradient
* @brief constructs the spatial derivatives of the shape functions at each atom
*/
class PerAtomShapeFunctionGradient : public VectorTransfer<SPAR_MAT * > {
public:
// constructor
PerAtomShapeFunctionGradient(ATC_Method * atc,
MatrixDependencyManager<DenseMatrix, int>* atomToElementMap = NULL,
DENS_MAN* atomPositions = NULL,
const std::string & tag = "AtomicShapeFunctionGradient",
AtomType atomType = INTERNAL);
// destructor
virtual ~PerAtomShapeFunctionGradient();
protected:
/** does the actual computation of the quantity */
virtual void reset_quantity() const;
protected:
/** map from point coordinates to element */
MatrixDependencyManager<DenseMatrix, int>* atomToElementMap_;
/** coordinates used to evaluate shape functions */
DENS_MAN* atomPositions_;
/** pointer to the FE engine */
const FE_Engine * feEngine_;
/** container for dependency managers */
std::vector<AtcAtomSparseMatrix<double> * > matrices_;
private:
// do not define
PerAtomShapeFunctionGradient();
};
/**
* @class InterpolantSmallMolecule
* @brief constructs the spatial values of the shape functions for small molecules
*/
class InterpolantSmallMolecule : public Interpolant {
public:
// constructor
InterpolantSmallMolecule(ATC_Method * atc,
MatrixDependencyManager<DenseMatrix, int>* moleculeToElementMap,
DENS_MAN* moleculePositions,
MoleculeSet * moleculeSet);
// destructor
virtual ~InterpolantSmallMolecule();
protected:
/** does the actual computation of the quantity */
virtual void reset_quantity() const;
protected:
/** pointer to atc base class */
MoleculeSet * moleculeSet_;
// workspace
mutable DENS_VEC _fractions_;
private:
// do not define
InterpolantSmallMolecule();
};
/**
* @class DenseMatrixQuotient
* @brief quotient of two matrices
*/
class DenseMatrixQuotient : public DenseMatrixTransfer<double> {
public:
// constructor
DenseMatrixQuotient(DENS_MAN * matrixNumerator, DENS_MAN * matrixDenominator);
// destructor
virtual ~DenseMatrixQuotient() {
matrixNumerator_->remove_dependence(this);
matrixDenominator_->remove_dependence(this);
};
/** apply transfer operator */
virtual void reset_quantity() const;
/** get number of columns */
virtual int nCols() const {return matrixNumerator_->nCols();};
protected:
DENS_MAN* matrixNumerator_;
DENS_MAN* matrixDenominator_;
private:
// do not define
DenseMatrixQuotient();
};
/**
* @class DenseMatrixSum
* @brief sum of two matrices
*/
class DenseMatrixSum : public DenseMatrixTransfer<double> {
public:
// constructor
DenseMatrixSum(DENS_MAN * matrixOne, DENS_MAN * matrixTwo);
// destructor
virtual ~DenseMatrixSum() {
matrixOne_->remove_dependence(this);
matrixTwo_->remove_dependence(this);
};
/** apply transfer operator */
virtual void reset_quantity() const;
/** get number of columns */
virtual int nCols() const {return matrixOne_->nCols();};
protected:
DENS_MAN* matrixOne_;
DENS_MAN* matrixTwo_;
private:
// do not define
DenseMatrixSum();
};
/**
* @class DenseMatrixDelta
* @brief change relative to a reference value
*/
class DenseMatrixDelta : public DenseMatrixTransfer<double> {
public:
// constructor
DenseMatrixDelta(DENS_MAN * current, DENS_MAT * reference);
// destructor
virtual ~DenseMatrixDelta() {
matrix_->remove_dependence(this);
};
/** apply transfer operator */
virtual void reset_quantity() const;
protected:
DENS_MAN* matrix_;
DENS_MAT* reference_;
private:
// do not define
DenseMatrixDelta();
};
/**
* @class OnTheFlyKernelAccumulation
* @brief implements the accumulant on the fly
*/
class OnTheFlyKernelAccumulation : public DenseMatrixTransfer<double> {
public:
// constructor
OnTheFlyKernelAccumulation(ATC_Method * atc,
PerAtomQuantity<double> * source,
KernelFunction* kernelFunction,
DENS_MAN* atomCoarseGrainingPositions);
// destructor
virtual ~OnTheFlyKernelAccumulation() {
source_->remove_dependence(this);
atomCoarseGrainingPositions_->remove_dependence(this);
};
/** do nothing */
virtual void reset_quantity() const;
protected:
/** pointer to atc base class */
const ATC_Method * atc_;
/** pointer to source data */
PerAtomQuantity<double> * source_;
/** map from atom coordinates to element */
KernelFunction* kernelFunction_;
/** atomic coordinates used for coarse graining operations */
DENS_MAN* atomCoarseGrainingPositions_;
/** access to mesh */
const FE_Mesh * feMesh_;
// workspace
mutable DENS_MAT _quantityLocal_;
private:
// do not define
OnTheFlyKernelAccumulation();
};
/**
* @class OnTheFlyKernelAccumulationNormalized
* @brief implements a normalized accumulant on the fly
*/
class OnTheFlyKernelAccumulationNormalized : public OnTheFlyKernelAccumulation {
public:
// constructor
OnTheFlyKernelAccumulationNormalized(ATC_Method * atc,
PerAtomQuantity<double> * source,
KernelFunction* kernelFunction,
DENS_MAN* atomCoarseGrainingPositions,
DIAG_MAN* weights);
// destructor
virtual ~OnTheFlyKernelAccumulationNormalized() {
weights_->remove_dependence(this);
};
/** do nothing */
virtual void reset_quantity() const;
protected:
DIAG_MAN * weights_;
private:
// do not define
OnTheFlyKernelAccumulationNormalized();
};
/**
* @class OnTheFlyKernelAccumulationNormalizedReferenced
* @brief implements a normalized referenced accumulant on the fly
*/
class OnTheFlyKernelAccumulationNormalizedReferenced : public OnTheFlyKernelAccumulationNormalized {
public:
// constructor
OnTheFlyKernelAccumulationNormalizedReferenced(ATC_Method * atc,
PerAtomQuantity<double> * source,
KernelFunction* kernelFunction,
DENS_MAN* atomCoarseGrainingPositions,
DIAG_MAN* weights,
DENS_MAN * reference);
// destructor
virtual ~OnTheFlyKernelAccumulationNormalizedReferenced() {
reference_->remove_dependence(this);
};
/** do nothing */
virtual void reset_quantity() const;
protected:
/** reference value */
DENS_MAN * reference_;
private:
// do not define
OnTheFlyKernelAccumulationNormalizedReferenced();
};
/**
* @class OnTheFlyKernelNormalizedAccumulationScaled
* @brief implements a scaled accumulant on the fly
*/
class OnTheFlyKernelAccumulationNormalizedScaled : public OnTheFlyKernelAccumulationNormalized {
public:
// constructor
OnTheFlyKernelAccumulationNormalizedScaled(ATC_Method * atc,
PerAtomQuantity<double> * source,
KernelFunction* kernelFunction,
DENS_MAN* atomCoarseGrainingPositions,
DIAG_MAN* weights,
const double scale);
// destructor
virtual ~OnTheFlyKernelAccumulationNormalizedScaled() {
atomCoarseGrainingPositions_->remove_dependence(this);
};
/** do nothing */
virtual void reset_quantity() const;
protected:
const double scale_;
private:
// do not define
OnTheFlyKernelAccumulationNormalizedScaled();
};
/**
* @class AccumulantWeights
* @brief weights for kernel function accumulants
*/
class AccumulantWeights : public DiagonalMatrixTransfer<double> {
public:
// constructor
AccumulantWeights(SPAR_MAN * accumulant);
// destructor
virtual ~AccumulantWeights() {
accumulant_->remove_dependence(this);
};
/** apply transfer operator */
virtual void reset_quantity() const;
protected:
SPAR_MAN* accumulant_;
// workspace
mutable DENS_VEC _localWeights_;
mutable DENS_VEC _weights_;
private:
// do not define
AccumulantWeights();
};
/**
* @class OnTheFlyKernelWeights
* @brief weights for on-the-fly kernel function
*/
class OnTheFlyKernelWeights : public DiagonalMatrixTransfer<double> {
public:
// constructor
OnTheFlyKernelWeights(DENS_MAN * weights);
// destructor
virtual ~OnTheFlyKernelWeights() {
weights_->remove_dependence(this);
};
/** apply transfer operator */
virtual void reset_quantity() const;
protected:
DENS_MAN* weights_;
private:
// do not define
OnTheFlyKernelWeights();
};
/**
* @class KernelInverseVolumes
* @brief inverse volumes for kernel function accumulants
*/
class KernelInverseVolumes : public DiagonalMatrixTransfer<double> {
public:
// constructor
KernelInverseVolumes(ATC_Method * atc,
KernelFunction* kernelFunction);
// destructor
virtual ~KernelInverseVolumes() {};
/** apply transfer operator */
virtual void reset_quantity() const;
protected:
/** kernel function being used */
KernelFunction* kernelFunction_;
/** access to mesh */
const FE_Mesh * feMesh_;
private:
// do not define
KernelInverseVolumes();
};
/**
* @class OnTheFlyMeshAccumulation
* @brief implements the mesh-based accumulant on the fly
*/
class OnTheFlyMeshAccumulation : public DenseMatrixTransfer<double> {
public:
// constructor
OnTheFlyMeshAccumulation(ATC_Method * atc,
PerAtomQuantity<double> * source,
DENS_MAN* atomCoarseGrainingPositions);
// destructor
virtual ~OnTheFlyMeshAccumulation() {
source_->remove_dependence(this);
atomCoarseGrainingPositions_->remove_dependence(this);
};
/** do nothing */
virtual void reset_quantity() const;
/** access nCols_ */
virtual int nCols() const { return source_->nCols(); }
protected:
/** pointer to atc base class */
const ATC_Method * atc_;
/** pointer to source data */
PerAtomQuantity<double> * source_;
/** atomic coordinates used for coarse graining operations */
DENS_MAN* atomCoarseGrainingPositions_;
/** access to mesh */
const FE_Mesh * feMesh_;
// workspace
mutable DENS_MAT _quantityLocal_;
private:
// do not define
OnTheFlyMeshAccumulation();
};
/**
* @class OnTheFlyMeshAccumulationNormalized
* @brief implements a normalized mesh-based accumulant on the fly
*/
class OnTheFlyMeshAccumulationNormalized : public OnTheFlyMeshAccumulation {
public:
// constructor
OnTheFlyMeshAccumulationNormalized(ATC_Method * atc,
PerAtomQuantity<double> * source,
DENS_MAN* atomCoarseGrainingPositions,
DIAG_MAN* weights);
// destructor
virtual ~OnTheFlyMeshAccumulationNormalized() {
weights_->remove_dependence(this);
};
/** do nothing */
virtual void reset_quantity() const;
protected:
DIAG_MAN * weights_;
private:
// do not define
OnTheFlyMeshAccumulationNormalized();
};
/**
* @class OnTheFlyMeshAccumulationNormalizedReferenced
* @brief implements a normalized referenced mesh-based accumulant on the fly
*/
class OnTheFlyMeshAccumulationNormalizedReferenced : public OnTheFlyMeshAccumulationNormalized {
public:
// constructor
OnTheFlyMeshAccumulationNormalizedReferenced(ATC_Method * atc,
PerAtomQuantity<double> * source,
DENS_MAN* atomCoarseGrainingPositions,
DIAG_MAN* weights,
DENS_MAN * reference);
// destructor
virtual ~OnTheFlyMeshAccumulationNormalizedReferenced() {
reference_->remove_dependence(this);
};
/** do nothing */
virtual void reset_quantity() const;
protected:
/** reference value */
DENS_MAN * reference_;
private:
// do not define
OnTheFlyMeshAccumulationNormalizedReferenced();
};
/**
* @class OnTheFlyMeshAccumulationNormalizedScaled
* @brief implements a scaled mesh-based accumulant on the fly
*/
class OnTheFlyMeshAccumulationNormalizedScaled : public OnTheFlyMeshAccumulationNormalized {
public:
// constructor
OnTheFlyMeshAccumulationNormalizedScaled(ATC_Method * atc,
PerAtomQuantity<double> * source,
DENS_MAN* atomCoarseGrainingPositions,
DIAG_MAN* weights,
const double scale);
// destructor
virtual ~OnTheFlyMeshAccumulationNormalizedScaled() {
atomCoarseGrainingPositions_->remove_dependence(this);
};
/** do nothing */
virtual void reset_quantity() const;
protected:
const double scale_;
private:
// do not define
OnTheFlyMeshAccumulationNormalizedScaled();
};
/**
* @class NativeShapeFunctionGradient
* @brief constructs the spatial derivatives of the shape functions
*/
class NativeShapeFunctionGradient : public VectorTransfer<SPAR_MAT * > {
public:
// constructor
NativeShapeFunctionGradient(ATC_Method * atc);
// destructor
virtual ~NativeShapeFunctionGradient();
protected:
/** does the actual computation of the quantity */
virtual void reset_quantity() const;
protected:
/** pointer to the FE engine */
const FE_Engine * feEngine_;
private:
// do not define
NativeShapeFunctionGradient();
};
/**
* @class OnTheFlyShapeFunctionProlongation
* @brief implements the interpolant on the fly
*/
class OnTheFlyShapeFunctionProlongation : public FeToAtomTransfer {
public:
// constructor
OnTheFlyShapeFunctionProlongation(ATC_Method * atc,
DENS_MAN * source,
DENS_MAN * atomCoarseGrainingPositions);
// destructor
virtual ~OnTheFlyShapeFunctionProlongation();
/** do nothing */
virtual void reset() const;
protected:
/** pointer to atc base class */
//const ATC_Method * atc_;
/** pointer to source data */
//DENS_MAN * source_;
/** atomic coordinates used for coarse graining operations */
DENS_MAN* atomCoarseGrainingPositions_;
/** access to mesh */
const FE_Mesh * feMesh_;
// workspace
//mutable DENS_MAT _quantityLocal_;
private:
// do not define
OnTheFlyShapeFunctionProlongation();
};
}
#endif
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