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lammps/lib/atc/ATC_Transfer.h

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// ATC_Transfer : a base class for atom-continuum transfers & control
// (derived classes are physics dependent)
// note init() must be called before most functions will work
// we expect only one derived class to exist, i.e. don't call initilize/modify/etc more than once
// NOTE: implement print
#ifndef ATC_TRANSFER_H
#define ATC_TRANSFER_H
// ATC_Transfer headers
#include "PhysicsModel.h"
#include "MatrixLibrary.h"
#include "Array.h"
#include "Array2D.h"
#include "OutputManager.h"
#include "XT_Function.h"
#include "FE_Element.h"
#include "TimeFilter.h"
#include "LammpsInterface.h"
#include "FE_Engine.h"
#include "ExtrinsicModel.h"
// Other headers
#include <vector>
#include <set>
using namespace std;
namespace ATC {
// Forward declarations
class PrescribedDataManager;
class TimeIntegrator;
/**
* @class ATC_Transfer
* @brief Base class for atom-continuum transfer operators
*/
class ATC_Transfer {
public:
// NOTE should remove friends and use existing ATC hooks
friend class ExtrinsicModel; // friend is not inherited
friend class ExtrinsicModelTwoTemperature;
friend class ExtrinsicModelDriftDiffusion;
friend class ExtrinsicModelElectrostatic;
friend class ExtrinsicModelElectrostaticElastic;
//---------------------------------------------------------------
/** \name enumerated types */
//---------------------------------------------------------------
/*@{*/
/** boundary integration */
enum BoundaryIntegrationType {
NO_QUADRATURE=0,
FE_QUADRATURE,
FE_INTERPOLATION
};
/** boundary integration */
enum IntegrationDomainType {
FULL_DOMAIN=0,
ATOM_DOMAIN,
FE_DOMAIN
};
/** atomic weight specification */
enum AtomicWeightType {
USER=0,
LATTICE,
ELEMENT,
REGION,
GROUP,
MULTISCALE
};
/** shape function location with respect to MD domain */
enum ShapeFunctionType {
FE_ONLY = 0,
MD_ONLY,
BOUNDARY
};
/** */
enum AtomToElementMapType {
LAGRANGIAN=0,
EULERIAN
};
/* enumerated type for coupling matrix structure */
enum MatrixStructure {
FULL=0, // contributions from all nodes
LOCALIZED, // contributions only from nodes with sources
LUMPED // row-sum lumped version of full matrix
};
/** */
enum GroupThermostatType {
RESCALE_TEMPERATURE,
RESCALE_TEMPERATURE_RATE,
RESCALE_RATE
};
/** */
enum GroupThermostatMomentumControl {
NO_MOMENTUM_CONTROL,
ZERO_MOMENTUM,
PRESERVE_MOMENTUM
};
/** */
enum ATC_GroupComputes { LAMBDA_POWER };
/*@}*/
/** constructor */
ATC_Transfer(void);
/** destructor */
virtual ~ATC_Transfer();
/** parser/modifier */
virtual bool modify(int narg, char **arg);
/** pre integration run */
virtual void initialize();
/** post integration run : called at end of run or simulation */
virtual void finish();
/** Predictor phase, executed before Verlet */
virtual void pre_init_integrate() = 0;
/** Predictor phase, Verlet first step for velocity */
virtual void init_integrate_velocity();
/** Predictor phase, executed between velocity and position Verlet */
virtual void mid_init_integrate() = 0;
/** Predictor phase, Verlet first step for position */
virtual void init_integrate_position();
/** Predictor phase, executed after Verlet */
virtual void post_init_integrate() = 0;
/** Corrector phase, executed before Verlet */
virtual void pre_final_integrate();
/** Corrector phase, Verlet second step for velocity */
virtual void final_integrate();
/** Corrector phase, executed after Verlet*/
virtual void post_final_integrate()=0;
//---------------------------------------------------------------
/** \name memory management and processor information exchange */
//---------------------------------------------------------------
/*@{*/
/** pre_exchange is our indicator that atoms have moved across processors */
void pre_exchange() {
atomSwitch_ = true;
}
int memory_usage();
void grow_arrays(int);
void copy_arrays(int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
int pack_comm(int , int *, double *, int, int *);
void unpack_comm(int, int, double *);
/*@}*/
/** Get grouping bit for LAMMPS compatability */
int get_groupbit() { return groupbit_; }
//---------------------------------------------------------------
/** \name Wrappers for calls to lammps region.h information */
//---------------------------------------------------------------
/*@{*/
bool get_region_bounds(const char * regionName,
double &xmin, double &xmax,
double &ymin, double & ymax,
double &zmin, double &zmax,
double &xscale,
double &yscale,
double &zscale);
/** return pointer to PrescribedDataManager */
PrescribedDataManager * get_prescribed_data_manager() {
return prescribedDataMgr_;
}
/** return referece to ExtrinsicModelManager */
ExtrinsicModelManager & get_extrinsic_model_manager() {
return extrinsicModelManager_;
}
/** compute scalar for output */
virtual double compute_scalar() {return 0.;}
/** compute vector for output */
virtual double compute_vector(int n) {return 0.;}
/*@}*/
//---------------------------------------------------------------
/** \name access methods for output computation data */
//---------------------------------------------------------------
/*@{*/
int scalar_flag() const {return scalarFlag_;}
int vector_flag() const {return vectorFlag_;}
int size_vector() const {return sizeVector_;}
int global_freq() const {return globalFreq_;};
int extscalar() const {return extScalar_;};
int extvector() const {return extVector_;};
int * extlist() {return extList_;};
/*@}*/
//---------------------------------------------------------------
/** \name Access methods for data used by various methods */
//---------------------------------------------------------------
/*@{*/
/** access to name FE fields */
DENS_MAT &get_field(FieldName thisField){return fields_[thisField];};
/** access to FE field time derivatives */
DENS_MAT &get_dot_field(FieldName thisField){return dot_fields_[thisField];};
/** access to name FE source terms */
DENS_MAT &get_source(FieldName thisField){return sources_[thisField];};
/** access to name atomic source terms */
DENS_MAT &get_atomic_source(FieldName thisField){return atomicSources_[thisField];};
/** access to name extrinsic source terms */
DENS_MAT &get_extrinsic_source(FieldName thisField){return extrinsicSources_[thisField];};
/** access to boundary fluxes */
DENS_MAT &get_boundary_flux(FieldName thisField){return boundaryFlux_[thisField];};
/** access to nodal fields of atomic variables */
DENS_MAT &get_atomic_field(FieldName thisField)
{ return fieldNdFiltered_[thisField]; };
/** access to auxilliary storage */
DENS_MAT &get_aux_storage(FieldName thisField)
{ return auxStorage_[thisField]; };
/** access to all fields */
FIELDS &get_fields() {return fields_;};
/** access to all fields rates of change (roc) */
FIELDS &get_fields_roc() {return dot_fields_;};
/** access to all boundary fluxes */
FIELDS &get_boundary_fluxes() {return boundaryFlux_;};
/** add a new field */
void add_fields(map<FieldName,int> & newFieldSizes);
/** access to finite element right-hand side data */
DENS_MAT &get_field_rhs(FieldName thisField)
{ return rhs_[thisField]; };
/** access to inverse mass matrices */
DIAG_MAT &get_mass_mat_inv(FieldName thisField)
{ return massMatInv_[thisField];};
DIAG_MAT &get_mass_mat_md(FieldName thisField)
{ return massMatsMD_[thisField];};
/** access FE rate of change */
DENS_MAT &get_field_roc(FieldName thisField)
{ return dot_fields_[thisField]; };
/** access atomic rate of change contributions to finite element equation */
DENS_MAT &get_fe_atomic_field_roc(FieldName thisField)
{ return fieldRateNdFiltered_[thisField]; };
/** access to atomic rate of change */
DENS_MAT &get_atomic_field_roc(FieldName thisField)
{return dot_fieldRateNdFiltered_[thisField]; };
/** access to second time derivative (2roc) */
DENS_MAT &get_field_2roc(FieldName thisField)
{ return ddot_fields_[thisField]; };
/** access for field mask */
Array2D<bool> &get_field_mask() {return fieldMask_;};
/** access for shape function weigths */
DIAG_MAT &get_shape_function_weights(){return shpWeight_;};
/** access to template matrix for control equations */
SPAR_MAT &get_m_t_template(){return M_T_Template;};
/** access for mapping from global nodes to nodes overlapping MD */
Array<int> &get_node_to_overlap_map(){return nodeToOverlapMap_;};
/** access for mapping from nodes overlapping MD to global nodes */
Array<int> &get_overlap_to_node_map(){return overlapToNodeMap_;};
/** number of nodes whose shape function support overlaps with MD */
int get_nNode_overlap(){return nNodeOverlap_;};
/** check if atomic quadrature is being used for MD_ONLY nodes */
bool atom_quadrature_on(){return atomQuadForInternal_;};
/** check if lambda is localized */
bool use_localized_lambda(){return useLocalizedLambda_;};
/** check if matrix should be lumpted for lambda solve */
bool use_lumped_lambda_solve(){return useLumpedLambda_;};
/** get scaled shape function matrix */
SPAR_MAT &get_nhat_overlap() {return NhatOverlap_;};
/** get scaled shape function matrix weights */
DENS_VEC &get_nhat_overlap_weights() {return NhatOverlapWeights_;};
/** get map general atomic shape function matrix to overlap region */
SPAR_MAT &get_atom_to_overlap_map() {return Trestrict_;};
/** internal atom to global map */
Array<int> &get_internal_to_atom_map() {return internalToAtom_;};
/** ghost atom to global map */
Array<int> &get_ghost_to_atom_map() {return ghostToAtom_;};
/** get number of unique FE nodes */
int get_nNodes() {return nNodes_;};
/** get number of spatial dimensions */
int get_nsd() {return nsd_;};
/** get number of ATC internal atoms on this processor */
int get_nlocal() {return nLocal_;};
/** get total number of LAMMPS atoms on this processor */
int get_nlocal_total() {return nLocalTotal_;};
/** get number of ATC ghost atoms on this processor */
int get_nlocal_ghost() {return nLocalGhost_;};
/** get number of ATC mask atoms on this processor */
int get_nlocal_mask() {return nLocalMask_;};
/** get number of ATC atoms used in lambda computation on this processor */
int get_nlocal_lambda() {return nLocalLambda_;};
/** get number of ATC internal atoms */
int get_ninternal() {return nInternal_;}
/** get number of ATC ghost atoms */
int get_nghost() {return nGhost_;};
/** get the current simulation time */
double get_sim_time() {return simTime_;};
/** access to lammps atomic positions */
double ** get_x() {return lammpsInterface_->xatom();};
/** access to lammps atomic velocities */
double ** get_v() {return lammpsInterface_->vatom();};
/** access to lammps atomic forces */
double ** get_f() {return lammpsInterface_->fatom();};
/** access to physics model */
PhysicsModel * get_physics_model() {return physicsModel_; };
/** access to time filter */
TimeFilterManager * get_time_filter_manager() {return &timeFilterManager_;};
/** access to time integrator */
TimeIntegrator * get_time_integrator() {return timeIntegrator_;};
/** access to FE engine */
FE_Engine * get_fe_engine() {return feEngine_;};
/** access to faceset names */
const set<PAIR> &get_faceset(const string & name) const {return (feEngine_->get_feMesh())->get_faceset(name);};
/** access to overlapped ghost shape function */
SPAR_MAT & get_shape_function_ghost_overlap(){return shpFcnGhostOverlap_;};
/** return fixed node flag for a field */
Array2D<bool> & get_fixed_node_flags(FieldName thisField) {return isFixedNode_[thisField];};
Array<int> & get_node_type() {return nodeType_;};
void get_field(/*const*/ char ** args, int &argIndex,
FieldName &thisField, int &thisIndex);
DIAG_MAT & get_atomic_weights() {return atomicWeights_;};
bool track_charge() {return trackCharge_;};
/** access to set of DENS_MATs accessed by tagging */
DENS_MAT & get_tagged_dens_mat(const string & tag) {return taggedDensMats_[tag];};
/** access to set of SPAR_MATs accessed by tagging */
SPAR_MAT & get_tagged_spar_mat(const string & tag) {return taggedSparMats_[tag];};
/*@}*/
//---------------------------------------------------------------
/** \name boundary integration */
//---------------------------------------------------------------
/*@{*/
void set_boundary_integration_type(int boundaryIntegrationType)
{bndyIntType_ = boundaryIntegrationType;};
void set_boundary_face_set(const set< pair<int,int> > * boundaryFaceSet)
{bndyFaceSet_ = boundaryFaceSet;};
BoundaryIntegrationType parse_boundary_integration
(int narg, char **arg, const set< pair<int,int> > * boundaryFaceSet);
/*@}*/
//---------------------------------------------------------------
/** \name FE nodesets/sidesets functions */
//---------------------------------------------------------------
/*@{*/
/** mask for computation of fluxes */
void set_fixed_nodes();
/** set initial conditions by changing fields */
void set_initial_conditions();
/** calculate and set matrix of sources_ */
void set_sources();
/** array indicating fixed nodes for all fields */
map<FieldName, Array2D<bool> > isFixedNode_;
/** array indicating if the node is boundary, MD, or FE */
Array<int> nodeType_;
/** wrapper for FE_Engine's compute_flux functions */
void compute_flux(const Array2D<bool> & rhs_mask,
const FIELDS &fields,
GRAD_FIELDS &flux,
const PhysicsModel * physicsModel=NULL);
/** wrapper for FE_Engine's compute_boundary_flux functions */
void compute_boundary_flux(const Array2D<bool> & rhs_mask,
const FIELDS &fields,
FIELDS &rhs);
/** wrapper for FE_Engine's compute_rhs_vector functions */
void compute_rhs_vector(const Array2D<bool> & rhs_mask,
const FIELDS &fields,
FIELDS &rhs,
const IntegrationDomainType domain, // = FULL_DOMAIN
const PhysicsModel * physicsModel=NULL);
/** evaluate rhs on a specified domain defined by mask and physics model */
void evaluate_rhs_integral(const Array2D<bool> & rhs_mask,
const FIELDS &fields,
FIELDS &rhs,
const IntegrationDomainType domain,
const PhysicsModel * physicsModel=NULL);
/** assemble various contributions to the heat flux in the atomic region */
void compute_atomic_sources(const Array2D<bool> & rhs_mask,
const FIELDS &fields,
FIELDS &atomicSources);
/** multiply inverse mass matrix times given data in place */
// NOTE change massMatInv to map of pointers and allow for consistent mass matrices
// inverted using CG
void apply_inverse_mass_matrix(MATRIX & data, FieldName thisField)
{
data = massMatInv_[thisField]*data;
};
/** multiply inverse mass matrix times given data and return result */
void apply_inverse_mass_matrix(const MATRIX & data_in, MATRIX & data_out,
FieldName thisField)
{
data_out = massMatInv_[thisField]*data_in;
};
void apply_inverse_md_mass_matrix(MATRIX & data, FieldName thisField)
{ data = massMatMDInv_[thisField]*data; };
void apply_inverse_md_mass_matrix(const MATRIX & data_in, MATRIX & data_out,
FieldName thisField)
{ data_out = massMatMDInv_[thisField]*data_in; };
/*@}*/
//----------------------------------------------------------------
/** \name FE mapping operations */
//----------------------------------------------------------------
/*@{*/
/** Mapping between unique nodes and nodes overlapping MD region */
void map_unique_to_overlap(const MATRIX & uniqueData,
MATRIX & overlapData);
/** Mapping between nodes overlapping MD region to unique nodes */
void map_overlap_to_unique(const MATRIX & overlapData,
MATRIX & uniqueData);
/*@}*/
//----------------------------------------------------------------
/** \name Interscale operators */
//----------------------------------------------------------------
/*@{*/
/** Restrict (number density) : given w_\alpha, w_I = 1/V_I \sum_\alpha N_{I\alpha} w_\alpha */
void restrict(const MATRIX &atomData,
MATRIX &nodeData);
/** Restrict based on atomic volume integration : given w_\alpha, w_I = \sum_\alpha N_{I\alpha} w_\alpha V_\alpha */
void restrict_unscaled(const MATRIX &atomData,
MATRIX &nodeData);
/** Restrict based on atomic volume integration for volumetric quantities : given w_\alpha, w_I = \sum_\alpha N_{I\alpha} w_\alpha */
void restrict_volumetric_quantity(const MATRIX &atomData,
MATRIX &nodeData);
void restrict_volumetric_quantity(const MATRIX &atomData,
MATRIX &nodeData,
const SPAR_MAT &shpFcn);
/** Project based on an atomic volume integration : given w_\alpha, \sum_\alpha M_\alpha w_I = \sum_\alpha N_{I\alpha} w_\alpha V_\alpha (note mass matrix has V_\alpha in it) */
void project(const MATRIX &atomData,
MATRIX &nodeData,
FieldName thisField);
void project_md(const MATRIX &atomData,
MATRIX &nodeData,
FieldName thisField);
/** Project based on an atomic volume integration for volumetric quantities : given w_\alpha, \sum_\alpha M_\alpha w_I = \sum_\alpha N_{I\alpha} w_\alpha */
void project_volumetric_quantity(const MATRIX &atomData,
MATRIX &nodeData,
FieldName thisField);
void project_volumetric_quantity(const MATRIX &atomData,
MATRIX &nodeData,
const SPAR_MAT &shpFcn,
FieldName thisField);
void project_md_volumetric_quantity(const MATRIX &atomData,
MATRIX &nodeData,
FieldName thisField);
void project_md_volumetric_quantity(const MATRIX &atomData,
MATRIX &nodeData,
const SPAR_MAT &shpFcn,
FieldName thisField);
/** Prolong : given w_I, w_\alpha = \sum_I N_{I\alpha} w_I */
void prolong(const MATRIX &nodeData,
MATRIX &atomData);
/** Prolong based on scaled shape functions : given w_I, w_\alpha = \sum_I 1/V_I N_{I\alpha} w_I */
void prolong_scaled(const MATRIX &nodeData,
MATRIX &atomData);
/** Prolong onto ghost atoms*/
void prolong_ghost(const MATRIX &nodeData,
MATRIX &atomData);
/*@}*/
//----------------------------------------------------------------
/** \name Interscale physics constructors */
//----------------------------------------------------------------
/*@{*/
/** Compute atomic masses */
void compute_atomic_mass(MATRIX &atomicMasses);
/** Compute atomic charges */
void compute_atomic_charge(MATRIX &atomicCharges);
/** Compute atomic temperature
possibly using dot product of two velocities */
void compute_atomic_temperature(MATRIX &T,
const double * const* v,
double ** v2 = NULL);
/** Compute atomic kinetic energy
possibly using dot product of two velocities */
void compute_atomic_kinetic_energy(MATRIX &T,
const double * const* v,
double ** v2 = NULL);
/** Compute atomic power : in units dT/dt */
void compute_atomic_power(MATRIX &dot_T,
const double * const* v,
const double * const* f);
void compute_atomic_temperature_roc(MATRIX &dot_T,
const double * const* v,
const double * const* f);
void compute_atomic_power(MATRIX &dot_T,
const double * const* v,
const MATRIX & f);
void compute_atomic_temperature_roc(MATRIX &dot_T,
const double * const* v,
const MATRIX & f);
// NOTE change these when physical mass matrix is used
/** Compute magnitude of atomic force */
void compute_atomic_force_strength(MATRIX &forceStrength,
const double * const* f);
void compute_atomic_force_strength(MATRIX &forceStrength,
const MATRIX & f);
void compute_atomic_force_dot(MATRIX &forceDot,
const double * const* f1,
const MATRIX & f2);
/** Compute lambda power at atoms : in units dT/dt */
void compute_atomic_temperature_roc(MATRIX &atomicVdotflam,
const MATRIX &lambda,
const double * const* v);
void compute_atomic_power(MATRIX &atomicVdotflam,
const MATRIX &lambda,
const double * const* v);
/** Compute lambda power at atoms : in units dT/dt */
void compute_atomic_lambda_power(MATRIX &atomicPower,
const MATRIX &force,
const double * const* v);
void compute_atomic_temperature_lambda_roc(MATRIX &atomicPower,
const MATRIX &force,
const double * const* v);
/** Compute lambda power at atoms with explicit application */
void compute_lambda_power_explicit(MATRIX &lambdaPower,
const MATRIX &lambda,
const double * const* v,
const double dt);
/** Compute atomic position */
void compute_atomic_position(DENS_MAT &atomicDisplacement,
const double * const* x);
/** Compute atomic center of mass */
void compute_atomic_centerOfMass(DENS_MAT &atomicCom,
const double * const* x);
/** Compute atomic displacement */
void compute_atomic_displacement(DENS_MAT &atomicDisplacement,
const double * const* x);
/** Compute atomic mass displacement */
void compute_atomic_centerOfMass_displacement(DENS_MAT &atomicMd,
const double * const* x);
/** Compute atomic velocity */
void compute_atomic_velocity(DENS_MAT &atomicVelocity,
const double * const* v);
/** Compute atomic momentum */
void compute_atomic_momentum(DENS_MAT &atomicMomentum,
const double * const* v);
/** Compute atomic acceleration */
void compute_atomic_acceleration(DENS_MAT &atomicAcceleration,
const double * const* f);
/** Compute atomic force */
void compute_atomic_force(DENS_MAT &atomicForce,
const double * const* f);
/*@}*/
/** allow FE_Engine to construct ATC structures after mesh is constructed */
void initialize_mesh_data(void);
protected:
/** pointer to lammps interface class */
LammpsInterface * lammpsInterface_;
/** pointer to physics model */
PhysicsModel * physicsModel_;
/** manager for extrinsic models */
ExtrinsicModelManager extrinsicModelManager_;
/** method to create physics model */
void create_physics_model(const PhysicsType & physicsType,
string matFileName);
/** global flag to indicate atoms have changed processor
keyed off of atomSwitch (see pre_exchange() which sets atomSwitch =true)
*/
int globalSwitch_ ;
/** a global flag to trigger reset of shape function at will */
bool resetSwitch_;
/** flag on if initialization has been performed */
bool initialized_;
/** flag to determine if charge is tracked */
bool trackCharge_;
TimeFilterManager timeFilterManager_;
TimeIntegrator * timeIntegrator_;
/** finite element handler */
FE_Engine * feEngine_;
/** prescribed data handler */
PrescribedDataManager * prescribedDataMgr_;
/** reference atomic coordinates */
DENS_MAT atomicCoords_;
DENS_MAT atomicCoordsMask_;
/** number of unique FE nodes */
int nNodes_;
/** Number of Spatial Dimensions */
int nsd_;
/** data for handling atoms crossing processors */
bool atomSwitch_;
/** reference position of the atoms */
double ** xref_;
double Xprd_,Yprd_,Zprd_;
double XY_,YZ_,XZ_;
void set_xref();
/** current time in simulation */
double simTime_;
/** re-read reference positions */
bool readXref_;
string xRefFile_;
//---------------------------------------------------------------
/** \name FE nodesets/sidesets data */
//---------------------------------------------------------------
/*@{*/
/** mask for computation of fluxes */
Array2D<bool> fieldMask_;
/** sources */
FIELDS sources_;
FIELDS atomicSources_;
FIELDS extrinsicSources_;
/** boundary flux quadrature */
int bndyIntType_;
const set< pair<int,int> > * bndyFaceSet_;
set<string> boundaryFaceNames_;
/*@}*/
//---------------------------------------------------------------
/** \name output data */
//---------------------------------------------------------------
/*@{*/
/** base name for output files */
string outputPrefix_;
/** output frequency */
int outputFrequency_;
/** sample frequency */
int sampleFrequency_;
/** step counter */
int stepCounter_;
/** sample counter */
int sampleCounter_;
/** atomic output */
/** base name for output files */
string outputPrefixAtom_;
/** output frequency */
int outputFrequencyAtom_;
/** output object */
OutputManager mdOutputManager_;
set<string> atomicOutputMask_;
/*@}*/
//---------------------------------------------------------------
/** \name output functions */
//---------------------------------------------------------------
/*@{*/
void output();
void atomic_output();
/*@}*/
//---------------------------------------------------------------
/** \name member data related to compute_scalar() and compute_vector() */
//---------------------------------------------------------------
/*@{*/
int scalarFlag_; // 0/1 if compute_scalar() function exists
int vectorFlag_; // 0/1 if compute_vector() function exists
int sizeVector_; // N = size of global vector
int globalFreq_; // frequency global data is available at
int extScalar_; // 0/1 if scalar is intensive/extensive
int extVector_; // 0/1/-1 if vector is all int/ext/extlist
int *extList_; // list of 0/1 int/ext for each vec component
/*@}*/
//---------------------------------------------------------------
/** \name fields and necessary data for FEM */
//---------------------------------------------------------------
/*@{*/
map<FieldName,int> fieldSizes_;
FIELDS fields_;
map<FieldName,DIAG_MAT > massMats_;
map<FieldName,DIAG_MAT > massMatInv_;
map<FieldName,DIAG_MAT > massMatsMD_;
map<FieldName,DIAG_MAT > massMatMDInv_;
virtual void compute_md_mass_matrix(FieldName thisField,
map<FieldName,DIAG_MAT> & massMats) {};
DENS_MAT consistentMassInverse_;
FIELDS rhs_; // for pde
FIELDS rhsAtomDomain_; // for thermostat
FIELDS boundaryFlux_; // for thermostat & rhs pde
/*@}*/
//---------------------------------------------------------------
/** \name time integration and filtering fields */
//---------------------------------------------------------------
/*@{*/
FIELDS dot_fields_;
FIELDS ddot_fields_;
FIELDS dddot_fields_;
FIELDS dot_fieldsMD_;
FIELDS ddot_fieldsMD_;
FIELDS dot_dot_fieldsMD_;
/** Restricted Fields */
FIELDS fieldNdOld_;
FIELDS fieldNdFiltered_;
FIELDS fieldRateNdOld_;
FIELDS fieldRateNdFiltered_;
FIELDS dot_fieldRateNdOld_;
FIELDS dot_fieldRateNdFiltered_;
/** auxilliary storage */
FIELDS auxStorage_;
/*@}*/
//---------------------------------------------------------------
/** \name quadrature weights */
//---------------------------------------------------------------
/*@{*/
DIAG_MAT NodeVolumes_;
DIAG_MAT invNodeVolumes_;
/** atomic quadrature integration weights (V_\alpha) */
DIAG_MAT atomicWeights_;
DIAG_MAT atomicWeightsMask_;
double atomicVolume_; // global atomic volume for homogeneous set of atoms
map<int,double> Valpha_;
AtomicWeightType atomWeightType_;
/** weighting factor per shape function:
shpWeight_(I,I) = 1/N_I = 1/(\sum_\alpha N_{I\alpha}) */
DIAG_MAT shpWeight_;
DIAG_MAT fluxMask_;
DIAG_MAT fluxMaskComplement_;
/*@}*/
//---------------------------------------------------------------
/** \name quadrature weight function */
//---------------------------------------------------------------
/*@{*/
/** determine weighting method for atomic integration */
void reset_atomicWeightsLattice();
void reset_atomicWeightsElement();
void reset_atomicWeightsRegion();
void reset_atomicWeightsGroup();
void reset_atomicWeightsMultiscale(const SPAR_MAT & shapeFunctionMatrix,
DIAG_MAT & atomicVolumeMatrix);
void compute_consistent_md_mass_matrix(const SPAR_MAT & shapeFunctionMatrix,
SPAR_MAT & mdMassMatrix);
/** resets shape function matrices based on atoms on this processor */
virtual void reset_nlocal();
void reset_coordinates();
void set_atomic_weights();
virtual void reset_shape_functions();
void reset_NhatOverlap();
/*@}*/
//---------------------------------------------------------------
/** \name atom data */
//---------------------------------------------------------------
/*@{*/
/** bitwise comparisons for boundary (ghost) atoms */
int groupbit_;
int groupbitGhost_;
set<int> igroups_;
set<int> igroupsGhost_;
/** number of atoms of correct type,
ghosts are atoms outside our domain of interest
boundary are atoms contributing to boundary flux terms */
/** Number of "internal" atoms on this processor */
int nLocal_;
/** Number of atoms on this processor */
int nLocalTotal_;
int nLocalGhost_;
int nLocalMask_;
int nLocalLambda_;
int nInternal_;
int nGhost_;
Array<int> internalToAtom_;
std::map<int,int> atomToInternal_;
Array<int> ghostToAtom_;
DENS_MAT ghostAtomCoords_;
/*@}*/
//----------------------------------------------------------------
/** \name maps and masks */
//----------------------------------------------------------------
/*@{*/
AtomToElementMapType atomToElementMapType_;
int atomToElementMapFrequency_;
Array<int> atomToElementMap_;
Array<int> ghostAtomToElementMap_;
/** overlap map, from shapeWeights */
// -1 is no overlap, otherwise entry is overlap index
Array<int> nodeToOverlapMap_;
// mapping from overlap nodes to unique nodes
Array<int> overlapToNodeMap_;
int nNodeOverlap_;
Array<bool> elementMask_;
Array<int> elementToMaterialMap_;
Array< set <int> > atomMaterialGroups_;
int regionID_;
bool atomQuadForInternal_;
bool useLocalizedLambda_;
bool useLumpedLambda_;
/*@}*/
//----------------------------------------------------------------
/** \name Map related functions */
//----------------------------------------------------------------
/*@{*/
bool check_internal(int eltIdx);
int check_shape_function_type(int nodeIdx);
bool intersect_ghost(int eltIdx);
virtual void set_ghost_atoms() = 0;
/*@}*/
//----------------------------------------------------------------
/** \name shape function matrices */
//----------------------------------------------------------------
/*@{*/
// sparse matrix where columns correspond to global node numbering
// dimensions are numAtoms X numNodes (the transpose of N_{I\alpha} )
/** shpFcn_ is N_{I\alpha} the un-normalized shape function evaluated at the atoms */
SPAR_MAT shpFcn_;
vector<SPAR_MAT > shpFcnDerivs_;
SPAR_MAT shpFcnGhost_;
SPAR_MAT shpFcnGhostOverlap_;
vector<SPAR_MAT > shpFcnDerivsGhost_;
SPAR_MAT shpFcnMasked_;
vector<SPAR_MAT > shpFcnDerivsMask_;
Array<bool> atomMask_;
/** map from species string tag to the species density */
map<string,DENS_MAT> taggedDensMats_;
/** map from species string tag to shape function and weight matrices */
map<string,SPAR_MAT> taggedSparMats_;
/** weighted shape function matrices at overlap nodes
for use with thermostats */
// dimensions are numAtoms X numNodesOverlap
SPAR_MAT NhatOverlap_;
SPAR_MAT Trestrict_;
DENS_VEC NhatOverlapWeights_;
/*@}*/
//---------------------------------------------------------------
/** \name thermostat data */
//---------------------------------------------------------------
/*@{*/
/** sparse matrix to store elements needed for CG solve */
SPAR_MAT M_T_Template;
DIAG_MAT maskMat_;
bool equilibriumStart_;
//---------------------------------------------------------------
/** \name time filtering */
//---------------------------------------------------------------
/*@{*/
/** allocate memory for time filter */
void init_filter();
void update_filter(MATRIX &filteredQuantity,
const MATRIX &unfilteredQuantity,
MATRIX &unfilteredQuantityOld,
const double dt);
double get_unfiltered_coef(const double dt);
void update_filter_implicit(MATRIX &filteredQuantity,
const MATRIX &unfilteredQuantity,
const double dt);
/*@}*/
/** group computes : type, group_id -> value */
map< pair < int, int > , double> groupCompute_;
/** group computes : type, group_id -> value */
map< pair < string, FieldName > , double> nsetCompute_;
/** allow FE_Engine to construct data manager after mesh is constructed */
void construct_prescribed_data_manager (void);
//---------------------------------------------------------------
/** \name restart procedures */
//---------------------------------------------------------------
bool useRestart_;
string restartFileName_;
virtual void read_restart_data(string fileName_, OUTPUT_LIST & data);
virtual void write_restart_data(string fileName_, OUTPUT_LIST & data);
void pack_fields(OUTPUT_LIST & data);
//---------------------------------------------------------------
/** \name neighbor reset frequency */
//---------------------------------------------------------------
int neighborResetFrequency_;
};
};
#endif
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