//--------------------------------------------------------
// Constructor
//--------------------------------------------------------
ATC_CouplingEnergy::ATC_CouplingEnergy(string groupName,
double ** & perAtomArray,
LAMMPS_NS::Fix * thisFix,
string matParamFile,
ExtrinsicModelType extrinsicModel)
: ATC_Coupling(groupName,perAtomArray,thisFix),
nodalAtomicKineticTemperature_(NULL),
nodalAtomicConfigurationalTemperature_(NULL)
{
// Allocate PhysicsModel
create_physics_model(THERMAL, matParamFile);
// create extrinsic physics model
if (extrinsicModel != NO_MODEL) {
extrinsicModelManager_.create_model(extrinsicModel,matParamFile);
}
// Defaults
set_time();
bndyIntType_ = FE_INTERPOLATION;
// set up field data based on physicsModel
physicsModel_->num_fields(fieldSizes_,fieldMask_);
// set up atomic regulator
atomicRegulator_ = new Thermostat(this);
// set up physics specific time integrator and thermostat
timeIntegrators_[TEMPERATURE] = new ThermalTimeIntegrator(this,TimeIntegrator::GEAR);
// default physics
temperatureDef_ = KINETIC;
// output variable vector info:
// output[1] = total coarse scale thermal energy
// output[2] = average temperature
vectorFlag_ = 1;
sizeVector_ = 2;
scalarVectorFreq_ = 1;
extVector_ = 1;
if (extrinsicModel != NO_MODEL)
sizeVector_ += extrinsicModelManager_.size_vector(sizeVector_);
}
ATC_TransferThermal::ATC_TransferThermal(string groupName,
string matParamFile,
ExtrinsicModelType extrinsicModel)
: ATC_Transfer(),
thermostat_(this),
pmfcOn_(false)
{
// assign default "internal" group
int igroup = lammpsInterface_->find_group(groupName.c_str());
groupbit_ |= lammpsInterface_->group_bit(igroup);
igroups_.insert(igroup);
// Allocate PhysicsModel
create_physics_model(THERMAL, matParamFile);
// create extrinsic physics model
if (extrinsicModel != NO_MODEL) {
extrinsicModelManager_.create_model(extrinsicModel,matParamFile);
}
simTime_ = 0.;
integrationType_ = TimeIntegrator::VERLET;
atomicOutputMask_.insert("temperature");
// set up field data based on physicsModel
physicsModel_->get_num_fields(fieldSizes_,fieldMask_);
// output variable vector info:
// output[1] = total coarse scale thermal energy
// output[2] = average temperature
vectorFlag_ = 1;
sizeVector_ = 2;
globalFreq_ = 1;
extVector_ = 1;
if (extrinsicModel != NO_MODEL)
sizeVector_ += extrinsicModelManager_.size_vector(sizeVector_);
}