ATC_CouplingMomentum.cpp
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Created: Thu, Jun 6, 12:04

ATC_CouplingMomentum.cpp
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	// ATC headers
	#include "ATC_CouplingMomentum.h"
	#include "ATC_Error.h"
	#include "LammpsInterface.h"
	#include "PrescribedDataManager.h"
	#include "PerAtomQuantity.h"
	#include "TransferOperator.h"

	// Other Headers
	#include <vector>
	#include <map>
	#include <set>
	#include <utility>
	#include <iostream>

	using std::string;

	namespace ATC {

	//--------------------------------------------------------
	//--------------------------------------------------------
	// Class ATC_CouplingMomentum
	//--------------------------------------------------------
	//--------------------------------------------------------

	//--------------------------------------------------------
	// Constructor
	//--------------------------------------------------------
	ATC_CouplingMomentum::ATC_CouplingMomentum(string groupName,
	double **& perAtomArray,
	LAMMPS_NS::Fix * thisFix,
	string matParamFile,
	PhysicsType intrinsicModel,
	ExtrinsicModelType extrinsicModel)
	: ATC_Coupling(groupName,perAtomArray,thisFix),
	refPE_(0)
	{
	// Allocate PhysicsModel
	create_physics_model(intrinsicModel, matParamFile);

	// create extrinsic physics model
	if (extrinsicModel != NO_MODEL) {
	extrinsicModelManager_.create_model(extrinsicModel,matParamFile);
	}

	// set up field data based on physicsModel
	physicsModel_->num_fields(fieldSizes_,fieldMask_);

	// Defaults
	set_time();
	bndyIntType_ = FE_INTERPOLATION;
	trackCharge_ = false;

	// use a kinetostat
	atomicRegulator_ = new Kinetostat(this);

	// set time integrator and change any defaults based on model type
	if (intrinsicModel == ELASTIC) {
	trackDisplacement_ = true;
	fieldSizes_[DISPLACEMENT] = fieldSizes_[VELOCITY];
	timeIntegrators_[VELOCITY] = new MomentumTimeIntegrator(this,TimeIntegrator::VERLET);
	ghostManager_.set_boundary_dynamics(GhostManager::PRESCRIBED);
	}
	else if (intrinsicModel == SHEAR) {
	atomToElementMapType_ = EULERIAN;
	atomToElementMapFrequency_ = 1;
	timeIntegrators_[VELOCITY] = new MomentumTimeIntegrator(this,TimeIntegrator::GEAR);
	ghostManager_.set_boundary_dynamics(GhostManager::NO_BOUNDARY_DYNAMICS);
	}

	// output variable vector info:
	// output[1] = total coarse scale kinetic energy
	// output[2] = total coarse scale potential energy
	// output[3] = total coarse scale energy
	scalarFlag_ = 1;
	vectorFlag_ = 1;
	sizeVector_ = 5;
	scalarVectorFreq_ = 1;
	extVector_ = 1;
	thermoEnergyFlag_ = 1;
	if (extrinsicModel != NO_MODEL)
	sizeVector_ += extrinsicModelManager_.size_vector(sizeVector_);
	}

	//--------------------------------------------------------
	// Destructor
	//--------------------------------------------------------
	ATC_CouplingMomentum::~ATC_CouplingMomentum()
	{
	interscaleManager_.clear();
	}

	//--------------------------------------------------------
	// initialize
	// sets up all the necessary data
	//--------------------------------------------------------
	void ATC_CouplingMomentum::initialize()
	{
	// clear displacement entries if requested
	if (!trackDisplacement_) {
	fieldSizes_.erase(DISPLACEMENT);
	for (int i = 0; i < NUM_FLUX; i++)
	fieldMask_(DISPLACEMENT,i) = false;
	}

	// Base class initalizations
	ATC_Coupling::initialize();

	// reset integration field mask
	intrinsicMask_.reset(NUM_FIELDS,NUM_FLUX);
	intrinsicMask_ = false;
	for (int i = 0; i < NUM_FLUX; i++)
	intrinsicMask_(VELOCITY,i) = fieldMask_(VELOCITY,i);


	refPE_=0;
	refPE_=potential_energy();
	}

	//--------------------------------------------------------
	// construct_transfers
	// constructs needed transfer operators
	//--------------------------------------------------------
	void ATC_CouplingMomentum::construct_transfers()
	{
	ATC_Coupling::construct_transfers();

	// momentum of each atom
	AtomicMomentum * atomicMomentum = new AtomicMomentum(this);
	interscaleManager_.add_per_atom_quantity(atomicMomentum,
	"AtomicMomentum");

	// nodal momentum for RHS
	AtfShapeFunctionRestriction * nodalAtomicMomentum = new AtfShapeFunctionRestriction(this,
	atomicMomentum,
	shpFcn_);
	interscaleManager_.add_dense_matrix(nodalAtomicMomentum,
	"NodalAtomicMomentum");

	// nodal forces
	FundamentalAtomQuantity * atomicForce = interscaleManager_.fundamental_atom_quantity(LammpsInterface::ATOM_FORCE);
	AtfShapeFunctionRestriction * nodalAtomicForce = new AtfShapeFunctionRestriction(this,
	atomicForce,
	shpFcn_);
	interscaleManager_.add_dense_matrix(nodalAtomicForce,
	"NodalAtomicForce");

	// nodal velocity derived only from atoms
	AtfShapeFunctionMdProjection * nodalAtomicVelocity = new AtfShapeFunctionMdProjection(this,
	nodalAtomicMomentum,
	VELOCITY);
	interscaleManager_.add_dense_matrix(nodalAtomicVelocity,
	"NodalAtomicVelocity");

	if (trackDisplacement_) {
	// mass-weighted (center-of-mass) displacement of each atom
	AtomicMassWeightedDisplacement * atomicMassWeightedDisplacement;
	if (needXrefProcessorGhosts_ \|\| groupbitGhost_) { // explicit construction on internal group
	PerAtomQuantity<double> * atomReferencePositions = interscaleManager_.per_atom_quantity("AtomicInternalReferencePositions");
	atomicMassWeightedDisplacement = new AtomicMassWeightedDisplacement(this,atomPositions_,
	atomMasses_,
	atomReferencePositions,
	INTERNAL);
	}
	else
	atomicMassWeightedDisplacement = new AtomicMassWeightedDisplacement(this);
	interscaleManager_.add_per_atom_quantity(atomicMassWeightedDisplacement,
	"AtomicMassWeightedDisplacement");

	// nodal (RHS) mass-weighted displacement
	AtfShapeFunctionRestriction * nodalAtomicMassWeightedDisplacement = new AtfShapeFunctionRestriction(this,
	atomicMassWeightedDisplacement,
	shpFcn_);
	interscaleManager_.add_dense_matrix(nodalAtomicMassWeightedDisplacement,
	"NodalAtomicMassWeightedDisplacement");

	// nodal displacement derived only from atoms
	AtfShapeFunctionMdProjection * nodalAtomicDisplacement = new AtfShapeFunctionMdProjection(this,
	nodalAtomicMassWeightedDisplacement,
	VELOCITY);
	interscaleManager_.add_dense_matrix(nodalAtomicDisplacement,
	"NodalAtomicDisplacement");
	}

	for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) {
	(_tiIt_->second)->construct_transfers();
	}
	atomicRegulator_->construct_transfers();
	}

	//---------------------------------------------------------
	// init_filter
	// sets up the time filtering operations in all objects
	//---------------------------------------------------------
	void ATC_CouplingMomentum::init_filter()
	{

	ATC_Coupling::init_filter();

	if (timeFilterManager_.end_equilibrate() && equilibriumStart_) // set up correct initial lambda forces to enforce initial accerlation
	if (atomicRegulator_->coupling_mode()==AtomicRegulator::FLUX \|\| atomicRegulator_->coupling_mode()==AtomicRegulator::GHOST_FLUX)
	// nothing needed in other cases since kinetostat force is balanced by boundary flux in FE equations
	atomicRegulator_->reset_lambda_contribution(nodalAtomicFieldsRoc_[VELOCITY].quantity());
	}

	//--------------------------------------------------------
	// modify
	// parses inputs and modifies state of the filter
	//--------------------------------------------------------
	bool ATC_CouplingMomentum::modify(int narg, char **arg)
	{
	bool foundMatch = false;
	int argIndex = 0;

	// check to see if it is a transfer class command
	// check derived class before base class

	// pass-through to kinetostat
	if (strcmp(arg[argIndex],"control")==0) {
	argIndex++;
	foundMatch = atomicRegulator_->modify(narg-argIndex,&arg[argIndex]);
	}

	// pass-through to timeIntegrator class
	else if (strcmp(arg[argIndex],"time_integration")==0) {
	argIndex++;
	foundMatch = timeIntegrators_[VELOCITY]->modify(narg-argIndex,&arg[argIndex]);
	}

	// switch for if displacement is tracked or not
	/*! \page man_track_displacement fix_modify AtC track_displacement
	\section syntax
	fix_modify AtC track_displacement <on/off> \n
	\section examples
	<TT> fix_modify atc track_displacement on </TT> \n
	\section description
	Determines whether displacement is tracked or not. For solids problems this is a useful quantity, but for fluids it is not relevant.
	\section restrictions
	Some constitutive models require the displacement field
	\section default
	on
	*/
	else if (strcmp(arg[argIndex],"track_displacement")==0) {
	argIndex++;
	if (strcmp(arg[argIndex],"on")==0) {
	trackDisplacement_ = true;
	foundMatch = true;
	}
	else if (strcmp(arg[argIndex],"off")==0) {
	trackDisplacement_ = false;
	foundMatch = true;
	}
	if (foundMatch) {
	needReset_ = true;
	}
	}

	else if (strcmp(arg[argIndex],"boundary_dynamics")==0) {
	argIndex++;
	foundMatch = ghostManager_.modify(narg-argIndex,&arg[argIndex]);
	}

	// no match, call base class parser
	if (!foundMatch) {
	foundMatch = ATC_Coupling::modify(narg, arg);
	}

	return foundMatch;

	}

	//--------------------------------------------------------
	// min_pre_force
	// add to interatomic forces for minimize
	//--------------------------------------------------------
	void ATC_CouplingMomentum::min_pre_force()
	{
	}

	//--------------------------------------------------------
	// min_post_force
	// add to interatomic forces for minimize
	// this determines the search direction
	//--------------------------------------------------------
	void ATC_CouplingMomentum::min_post_force()
	{
	// reset positions and shape functions
	ATC_Method::min_post_force();

	// Set sources

	prescribedDataMgr_->set_sources(time(),sources_);
	extrinsicModelManager_.set_sources(fields_,extrinsicSources_);
	extrinsicModelManager_.pre_final_integrate();




	if (outputNow_) {
	update_time(1.0);
	update_step();
	output();
	outputNow_ = false;
	}


	localStep_ += 1;
	}

	//--------------------------------------------------------
	// output
	// does post-processing steps and outputs data
	//--------------------------------------------------------
	void ATC_CouplingMomentum::output()
	{
	if (output_now()) {
	feEngine_->departition_mesh();
	OUTPUT_LIST outputData;

	// base class output
	ATC_Method::output();

	// push atc fields time integrator modifies into output arrays
	for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) {
	(_tiIt_->second)->post_process();
	}

	// auxilliary data
	for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) {
	(_tiIt_->second)->output(outputData);
	}
	atomicRegulator_->output(outputData);
	extrinsicModelManager_.output(outputData);

	DENS_MAT & velocity(nodalAtomicFields_[VELOCITY].set_quantity());
	DENS_MAT & rhs(rhs_[VELOCITY].set_quantity());
	if (lammpsInterface_->rank_zero()) {
	// mesh data
	outputData["NodalAtomicVelocity"] = &velocity;
	outputData["FE_Force"] = &rhs;
	if (trackDisplacement_) {
	outputData["NodalAtomicDisplacement"] = & nodalAtomicFields_[DISPLACEMENT].set_quantity();
	}

	feEngine_->write_data(output_index(), fields_, & outputData);
	}
	// force optional variables to reset to keep in sync
	if (trackDisplacement_) {
	nodalAtomicFields_[DISPLACEMENT].force_reset();
	}

	feEngine_->partition_mesh();
	}
	}

	//--------------------------------------------------------------------
	// compute_scalar : added energy
	// this is used in the line search
	//--------------------------------------------------------------------
	double ATC_CouplingMomentum::compute_scalar(void)
	{
	double energy = extrinsicModelManager_.compute_scalar();
	return energy;
	}

	//--------------------------------------------------------------------
	// kinetic energy
	//--------------------------------------------------------------------
	double ATC_CouplingMomentum::kinetic_energy(const IntegrationDomainType domain) // const
	{
	const MATRIX & M = massMats_[VELOCITY].quantity();
	const DENS_MAT & velocity(fields_[VELOCITY].quantity());
	double kineticEnergy = 0;
	for (int j = 0; j < nsd_; j++) {
	CLON_VEC v = column(velocity,j);
	kineticEnergy += v.dot(M*v);
	}
	if (domain == FE_DOMAIN) {

	Array<FieldName> massMask(1);
	massMask(0) = VELOCITY;
	feEngine_->compute_lumped_mass_matrix(massMask,fields_,physicsModel_,atomMaterialGroups_,
	atomVolume_->quantity(),shpFcn_->quantity(),
	Ma_);
	const MATRIX & Ma = Ma_[VELOCITY].quantity();
	for (int j = 0; j < nsd_; j++) {
	CLON_VEC v = column(velocity,j);
	kineticEnergy -= v.dot(Ma*v);
	}
	}
	double mvv2e = lammpsInterface_->mvv2e();
	kineticEnergy = 0.5mvv2e; // convert to LAMMPS units

	return kineticEnergy;
	}
	//--------------------------------------------------------------------
	// potential/strain energy
	//--------------------------------------------------------------------
	double ATC_CouplingMomentum::potential_energy(const IntegrationDomainType domain) const
	{
	Array<FieldName> mask(1);
	mask(0) = VELOCITY;
	FIELD_MATS energy;
	feEngine_->compute_energy(mask,
	fields_,
	physicsModel_,
	elementToMaterialMap_,
	energy,
	&(elementMask_->quantity()),
	domain);
	double potentialEnergy = energy[VELOCITY].col_sum();
	double mvv2e = lammpsInterface_->mvv2e();
	potentialEnergy *= mvv2e; // convert to LAMMPS units
	return potentialEnergy-refPE_;
	}
	//--------------------------------------------------------------------
	// compute_vector
	//--------------------------------------------------------------------
	// this is for direct output to lammps thermo
	double ATC_CouplingMomentum::compute_vector(int n)
	{
	// output[1] = total coarse scale kinetic energy
	// output[2] = total coarse scale potential energy
	// output[3] = total coarse scale energy
	// output[4] = fe-only coarse scale kinetic energy
	// output[5] = fe-only coarse scale potential energy



	if (n == 0) {
	return kinetic_energy();
	}
	else if (n == 1) {
	return potential_energy();
	}
	else if (n == 2) {
	return kinetic_energy()+potential_energy();
	}
	else if (n == 3) {
	return kinetic_energy(FE_DOMAIN);
	}
	else if (n == 4) {
	return potential_energy(FE_DOMAIN);
	}
	else if (n > 4) {
	double extrinsicValue = extrinsicModelManager_.compute_vector(n);
	return extrinsicValue;
	}
	return 0.;

	}

	};

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