/* accept parameter list */
void ThermomechanicalCouplingManagerT::TakeParameterList(const ParameterListT& list)
{
const char caller[] = "ThermomechanicalCouplingManagerT::TakeParameterList";
/* inherited */
// MultiManagerT::TakeParameterList(list);
/* inherited - don't call direct base class method */
ParameterInterfaceT::TakeParameterList(list);
/* path to parameters file */
StringT path;
path.FilePath(fInputFile);
TaskT task = kRun;
/* parse/validate continuum input */
StringT continuum_input = list.GetParameter("continuum_input");
continuum_input.ToNativePathName();
continuum_input.Prepend(path);
ParameterListT continuum_params;
ParseInput(continuum_input, continuum_params, true, true, true, fArgv);
/* construct continuum solver */
if (fCoarseComm->Size() != 1)
ExceptionT::GeneralFail(caller, "parallel execution error");
if (Size() > 1) /* change file name so output files are unique */ {
StringT suffix;
suffix.Suffix(continuum_input);
continuum_input.Root();
continuum_input.Append(".p", Rank());
continuum_input.Append(suffix);
}
StringT continuum_output_file;
continuum_output_file.Root(continuum_input);
continuum_output_file.Append(".out");
fCoarseOut.open(continuum_output_file);
fCoarse = TB_DYNAMIC_CAST(FEManagerT_bridging*, FEManagerT::New(continuum_params.Name(), continuum_input, fCoarseOut, *fCoarseComm, fArgv, task));
if (!fCoarse) ExceptionT::GeneralFail(caller, "could not construct continuum solver");
fCoarse->TakeParameterList(continuum_params);
/* parse/validate atomistic input */
StringT atom_input = list.GetParameter("atom_input");
atom_input.ToNativePathName();
atom_input.Prepend(path);
ParameterListT atom_params;
ParseInput(atom_input, atom_params, true, true, true, fArgv);
/* construct atomistic solver */
if (Size() != fFineComm->Size())
ExceptionT::GeneralFail(caller, "parallel execution error");
StringT atom_output_file;
atom_output_file.Root(atom_input);
if (Size() > 1) atom_output_file.Append(".p", Rank());
atom_output_file.Append(".out");
fFineOut.open(atom_output_file);
fFine = TB_DYNAMIC_CAST(FEManagerT_bridging*, FEManagerT::New(atom_params.Name(), atom_input, fFineOut, *fFineComm, fArgv, task));
if (!fFine) ExceptionT::GeneralFail(caller, "could not construct atomistic solver");
fFine->TakeParameterList(atom_params);
/* check consistency between time managers */
TimeManagerT* atom_time = fFine->TimeManager();
TimeManagerT* continuum_time = fCoarse->TimeManager();
/* use parameters from coarse scale solver */
fTimeManager = fCoarse->TimeManager();
fOutputFormat = fCoarse->OutputFormat();
/* don't compute initial conditions */
fFine->SetComputeInitialCondition(false);
fCoarse->SetComputeInitialCondition(false);
/* resolve bridging fields */
const StringT& bridging_field = list.GetParameter("bridging_field");
fFineField = fFine->NodeManager()->Field(bridging_field);
if (!fFineField) ExceptionT::GeneralFail(caller, "could not resolve fine scale \"%s\" field", bridging_field.Pointer());
fCoarseField = fCoarse->NodeManager()->Field(bridging_field);
if (!fFineField) ExceptionT::GeneralFail(caller, "could not resolve coarse scale \"%s\" field", bridging_field.Pointer());
/* resolve integrator types */
// if (fFineField->Integrator().ImplicitExplicit() != fCoarseField->Integrator().ImplicitExplicit())
// ExceptionT::GeneralFail(caller, "time integrator mismatch");
fImpExp = fFineField->Integrator().ImplicitExplicit();
/* collect the ghost atom ID list */
ArrayT<StringT> ghost_atom_ID;
const ParameterListT* ghosts = list.List("ghost_atom_ID_list");
if (ghosts) StringListT::Extract(*ghosts, ghost_atom_ID);
/* configure projection/interpolation */
NodeManagerT& fine_node_manager = *(fFine->NodeManager());
int group = 0;
int order1 = 0;
bool make_inactive = true;
bool node_to_node = false;
fFine->InitGhostNodes(fFineField->FieldName(), ghost_atom_ID, fCoarse->ProjectImagePoints());
fCoarse->InitInterpolation(fFineField->FieldName(), fFine->GhostNodes(), fine_node_manager.InitialCoordinates());
fCoarse->InitProjection(fFineField->FieldName(), *(fFine->CommManager()), fFine->NonGhostNodes(), fine_node_manager, make_inactive, node_to_node);
/* send coarse/fine output through the fFine output */
int ndof = fFine->NodeManager()->NumDOF(group);
ArrayT<StringT> labels(2*ndof);
const char* coarse_labels[] = {"UC_X", "UC_Y", "UC_Z"};
const char* fine_labels[] = {"UF_X", "UF_Y", "UF_Z"};
int dex = 0;
for (int i = 0; i < ndof; i++) labels[dex++] = coarse_labels[i];
for (int i = 0; i < ndof; i++) labels[dex++] = fine_labels[i];
const iArrayT& non_ghost_nodes = fFine->NonGhostNodes();
fAtomConnectivities.Alias(non_ghost_nodes.Length(), 1, non_ghost_nodes.Pointer());
OutputSetT output_set(GeometryT::kPoint, fAtomConnectivities, labels, false);
fOutputID = fFine->RegisterOutput(output_set);
/* construct solver */
int n1 = fFine->NumGroups();
int n2 = fCoarse->NumGroups();
// if (n1 != n2) ExceptionT::GeneralFail(caller, "number of groups must match: %d != %d", n1, n2);
const ParameterListT* multi_solver = list.ListChoice(*this, "multi_solver_choice");
if (multi_solver)
{
/* construct */
SolverT* solver = SolverT::New(*this, multi_solver->Name(), 0);
if (!solver) ExceptionT::GeneralFail(caller, "could not construct solver \"%s\"",
multi_solver->Name().Pointer());
solver->TakeParameterList(*multi_solver);
/* store */
fSolvers.Dimension(1);
fSolvers[0] = solver;
}
SetSolver();
/* default solver phases */
fMaxSolverLoops = 1;
fSolverPhases.Dimension(1, 3);
fSolverPhases(0,0) = 0;
fSolverPhases(0,1) =-1;
fSolverPhases(0,2) =-1;
fSolverPhasesStatus.Dimension(fSolverPhases.MajorDim(), kNumStatusFlags);
fSolverPhasesStatus = 0;
/* terms to include in the equilibrium equations */
fFineToCoarse = list.GetParameter("fine_to_coarse");
fCoarseToFine = list.GetParameter("coarse_to_fine");
if (fCoarseToFine) /* enforce zero bond density in projected cells */
fCoarse->DeactivateFollowerCells();
/* needed to solve overlap */
const dArray2DT& fine_init_coords = fine_node_manager.InitialCoordinates();
const ParticlePairT* particle_pair = fFine->ParticlePair();
if (!particle_pair) ExceptionT::GeneralFail(caller, "could not resolve ParticlePairT");
/* overlap correction method */
StringT overlap_path;
const ParameterT* overlap_file = list.Parameter("overlap_file");
if (overlap_file) {
overlap_path = *overlap_file;
overlap_path.ToNativePathName();
StringT path;
path.FilePath(fInputFile);
overlap_path.Prepend(path);
} /* default name */
else {
overlap_path.Root(fInputFile);
overlap_path.Append(".overlap");
}
const ParameterListT& overlap = list.GetListChoice(*this, "overlap_correction_choice");
if (overlap.Name() == "prescribe_overlap")
{
double density = overlap.GetParameter("bond_density");
cout << "\n " << caller << ": \"prescribe_overlap\" not implemented. p = 1.0" << endl;
}
else if (overlap.Name() == "by-bond_multiplier")
{
/* extract parameters */
double smoothing = overlap.GetParameter("smoothing");
double bind_1 = overlap.GetParameter("bind_to_1.0");
double reg = overlap.GetParameter("constraint_regularization");
int nip = overlap.GetParameter("density_nip");
double init_bound_width = overlap.GetParameter("init_bound_width");
/* compute overlap correction */
double bound_0 = init_bound_width/2.0;
fCoarse->CorrectOverlap_2(particle_pair->Neighbors(), fine_init_coords,
overlap_path, smoothing, bind_1, reg, bound_0, nip);
}
else if (overlap.Name() == "by-bond_penalty")
{
/* extract parameters */
double smoothing = overlap.GetParameter("smoothing");
double bind_1 = overlap.GetParameter("bind_to_1.0");
double bound_tol = overlap.GetParameter("bound_tolerance");
double stiffness_jump = overlap.GetParameter("stiffness_jump");
int nip = overlap.GetParameter("density_nip");
/* compute overlap correction */
fCoarse->CorrectOverlap_22(particle_pair->Neighbors(), fine_init_coords,
overlap_path, smoothing, bind_1, bound_tol, stiffness_jump, nip);
}
else
ExceptionT::GeneralFail(caller, "unrecognized overlap correction method \"%s\"",
overlap.Name().Pointer());
/* output for kinetic temperature */
ModelManagerT* model = fCoarse->ModelManager();
ArrayT<StringT> vlabels(1);
const char* label[] = {"kT"};
vlabels[0] = label[0];
/* specify output - "free set" */
const char* id = "1";
StringT ID ; // HACK
ID = fCoarse->ElementGroup(0)->ElementBlockID(1);
OutputSetT coarse_output_set(model->ElementGroupGeometry(ID), model->ElementGroup(ID), vlabels);
fCoarseOutputID = fCoarse->RegisterOutput(coarse_output_set);
/* find particle class */
for (int i = 0; i < fFine->NumElementGroups(); i++)
{
ElementBaseT* element_base = fFine->ElementGroup(i);
ParticleT* particle = dynamic_cast<ParticleT*>(element_base);
if (particle) { fParticles = particle; }
}
}
