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Add stochiometric composition for phase B #255

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Add stochiometric composition for phase B #255

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9 changes: 5 additions & 4 deletions source/CALPHADFreeEnergyStrategyBinaryThreePhase.h
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Expand Up @@ -35,7 +35,7 @@ class CALPHADFreeEnergyStrategyBinaryThreePhase : public ConcFreeEnergyStrategy
MolarVolumeStrategy* mvstrategy, const int conc_l_id,
const int conc_a_id, const int conc_b_id);

~CALPHADFreeEnergyStrategyBinaryThreePhase(){};
virtual ~CALPHADFreeEnergyStrategyBinaryThreePhase(){};

void setup(boost::property_tree::ptree calphad_db,
std::shared_ptr<tbox::Database> newton_db);
Expand Down Expand Up @@ -128,6 +128,10 @@ class CALPHADFreeEnergyStrategyBinaryThreePhase : public ConcFreeEnergyStrategy
d_calphad_fenergy->preRunDiagnostics(temperature);
}

protected:
Thermo4PFM::EnergyInterpolationType d_energy_interp_func_type;
Thermo4PFM::ConcInterpolationType d_conc_interp_func_type;

private:
int d_conc_l_id;
int d_conc_a_id;
Expand All @@ -137,9 +141,6 @@ class CALPHADFreeEnergyStrategyBinaryThreePhase : public ConcFreeEnergyStrategy

MolarVolumeStrategy* d_mv_strategy;

Thermo4PFM::EnergyInterpolationType d_energy_interp_func_type;
Thermo4PFM::ConcInterpolationType d_conc_interp_func_type;

void defaultComputeSecondDerivativeEnergyPhaseL(
const double temperature, const std::vector<double>& c,
std::vector<double>& d2fdc2, const bool use_internal_units);
Expand Down
68 changes: 68 additions & 0 deletions source/CALPHADFreeEnergyStrategyBinaryThreePhaseStochioB.cc
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// Copyright (c) 2018, Lawrence Livermore National Security, LLC and
// UT-Battelle, LLC.
// Produced at the Lawrence Livermore National Laboratory and
// the Oak Ridge National Laboratory
// LLNL-CODE-747500
// All rights reserved.
// This file is part of AMPE.
// For details, see https://github.com/LLNL/AMPE
// Please also read AMPE/LICENSE.
//
#include "CALPHADFreeEnergyStrategyBinaryThreePhaseStochioB.h"

#include <boost/property_tree/json_parser.hpp>
#include "Database2JSON.h"
namespace pt = boost::property_tree;

#include "SAMRAI/tbox/InputManager.h"
#include "SAMRAI/pdat/CellData.h"
#include "SAMRAI/hier/Index.h"
#include "SAMRAI/math/HierarchyCellDataOpsReal.h"

using namespace SAMRAI;

#include <cassert>

//=======================================================================

CALPHADFreeEnergyStrategyBinaryThreePhaseStochioB::
CALPHADFreeEnergyStrategyBinaryThreePhaseStochioB(
boost::property_tree::ptree calphad_db,
std::shared_ptr<tbox::Database> newton_db,
const Thermo4PFM::EnergyInterpolationType energy_interp_func_type,
const Thermo4PFM::ConcInterpolationType conc_interp_func_type,
MolarVolumeStrategy* mvstrategy, const int conc_l_id,
const int conc_a_id, const int conc_b_id)
: CALPHADFreeEnergyStrategyBinaryThreePhase<
Thermo4PFM::CALPHADFreeEnergyFunctionsBinary3Ph2Sl,
TiltingFolchPlapp2005>(calphad_db, newton_db, energy_interp_func_type,
conc_interp_func_type, mvstrategy, conc_l_id,
conc_a_id, conc_b_id)
{
setup(calphad_db, newton_db);
}

//=======================================================================

void CALPHADFreeEnergyStrategyBinaryThreePhaseStochioB::setup(
pt::ptree calphad_pt, std::shared_ptr<tbox::Database> newton_db)
{
pt::ptree newton_pt;
if (newton_db) copyDatabase(newton_db, newton_pt);
// set looser tol in solver
newton_pt.put("tol", 1.e-6);
d_ceq_fenergy.reset(new Thermo4PFM::CALPHADFreeEnergyFunctionsBinary(
calphad_pt, newton_pt, d_energy_interp_func_type,
d_conc_interp_func_type));
}


bool CALPHADFreeEnergyStrategyBinaryThreePhaseStochioB::computeCeqT(
const double temperature, const Thermo4PFM::PhaseIndex pi0,
const Thermo4PFM::PhaseIndex pi1, double* ceq)
{
std::cout << "CALPHADFreeEnergyStrategyBinaryThreePhaseStochioB::"
"computeCeqT..."
<< std::endl;
return d_ceq_fenergy->computeCeqT(temperature, &ceq[0], 50, true);
}
54 changes: 54 additions & 0 deletions source/CALPHADFreeEnergyStrategyBinaryThreePhaseStochioB.h
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@@ -0,0 +1,54 @@
// Copyright (c) 2018, Lawrence Livermore National Security, LLC and
// UT-Battelle, LLC.
// Produced at the Lawrence Livermore National Laboratory and
// the Oak Ridge National Laboratory
// LLNL-CODE-747500
// All rights reserved.
// This file is part of AMPE.
// For details, see https://github.com/LLNL/AMPE
// Please also read AMPE/LICENSE.
//
#ifndef included_CALPHADFreeEnergyStrategyBinaryThreePhaseStochioB
#define included_CALPHADFreeEnergyStrategyBinaryThreePhaseStochioB

#include "CALPHADFreeEnergyStrategyBinaryThreePhase.h"
#include "InterpolationType.h"
#include "TiltingFolchPlapp2005.h"

#include "CALPHADFreeEnergyFunctionsBinary3Ph2Sl.h"
#include "CALPHADFreeEnergyFunctionsBinary.h"

#include "SAMRAI/pdat/CellData.h"
#include "SAMRAI/tbox/Database.h"
#include "SAMRAI/hier/Box.h"
class MolarVolumeStrategy;

#include <string>
#include <vector>
#include <boost/property_tree/ptree.hpp>

class CALPHADFreeEnergyStrategyBinaryThreePhaseStochioB
: public CALPHADFreeEnergyStrategyBinaryThreePhase<
Thermo4PFM::CALPHADFreeEnergyFunctionsBinary3Ph2Sl,
TiltingFolchPlapp2005>
{
public:
CALPHADFreeEnergyStrategyBinaryThreePhaseStochioB(
boost::property_tree::ptree calphad_db,
std::shared_ptr<tbox::Database> newton_db,
const Thermo4PFM::EnergyInterpolationType energy_interp_func_type,
const Thermo4PFM::ConcInterpolationType conc_interp_func_type,
MolarVolumeStrategy* mvstrategy, const int conc_l_id,
const int conc_a_id, const int conc_b_id);

bool computeCeqT(const double temperature, const Thermo4PFM::PhaseIndex pi0,
const Thermo4PFM::PhaseIndex pi1, double* ceq) override;

private:
void setup(boost::property_tree::ptree calphad_pt,
std::shared_ptr<tbox::Database> newton_db);

std::shared_ptr<Thermo4PFM::CALPHADFreeEnergyFunctionsBinary> d_ceq_fenergy;
};

#endif
32 changes: 30 additions & 2 deletions source/CALPHADequilibriumPhaseConcentrationsStrategy.cc
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Expand Up @@ -17,6 +17,7 @@ namespace pt = boost::property_tree;
#include "CALPHADFreeEnergyFunctionsBinaryThreePhase.h"
#include "CALPHADFreeEnergyFunctionsBinary3Ph2Sl.h"
#include "CALPHADFreeEnergyFunctionsBinary2Ph1Sl.h"
#include "CALPHADFreeEnergyFunctionsBinaryThreePhaseStochioB.h"

#include "SAMRAI/geom/CartesianPatchGeometry.h"
#include "SAMRAI/math/PatchCellDataNormOpsReal.h"
Expand Down Expand Up @@ -159,6 +160,25 @@ CALPHADequilibriumPhaseConcentrationsStrategy<
Thermo4PFM::ConcInterpolationType::LINEAR));
}

template <class FreeEnergyType>
CALPHADequilibriumPhaseConcentrationsStrategy<FreeEnergyType>::
CALPHADequilibriumPhaseConcentrationsStrategy(
const int conc_l_scratch_id, const int conc_a_scratch_id,
const int conc_b_scratch_id, const int conc_l_ref_id,
const int conc_a_ref_id, const int conc_b_ref_id,
const Thermo4PFM::EnergyInterpolationType energy_interp_func_type,
const Thermo4PFM::ConcInterpolationType conc_interp_func_type,
const bool with_third_phase, pt::ptree calphad_pt,
std::shared_ptr<tbox::Database> newton_db, const unsigned ncompositions)
: PhaseConcentrationsStrategy(conc_l_scratch_id, conc_a_scratch_id,
conc_b_scratch_id, with_third_phase),
d_conc_l_ref_id(conc_l_ref_id),
d_conc_a_ref_id(conc_a_ref_id),
d_conc_b_ref_id(conc_b_ref_id),
d_conc_interp_func_type(conc_interp_func_type)
{
}

template <class FreeEnergyType>
int CALPHADequilibriumPhaseConcentrationsStrategy<FreeEnergyType>::
computePhaseConcentrationsOnPatch(
Expand Down Expand Up @@ -385,8 +405,11 @@ int CALPHADequilibriumPhaseConcentrationsStrategy<FreeEnergyType>::
int status =
d_calphad_fenergy->computePhaseConcentrations(temp, c, hphi,
x);
// std::cerr << "x=" << x[0] << "," << x[1] << "," << x[2]
// << std::endl;
std::cout << "computePhaseConcentrations for T=" << temp
<< ", hphi=";
for (short i = 0; i < nphases; i++)
std::cerr << hphi[i] << ", ";
std::cerr << ", c=" << c[0] << std::endl;
if (status < 0) {
std::cerr
<< "computePhaseConcentrations failed for T=" << temp
Expand Down Expand Up @@ -452,3 +475,8 @@ int CALPHADequilibriumPhaseConcentrationsStrategy<FreeEnergyType>::
#endif
return nits;
}

template class CALPHADequilibriumPhaseConcentrationsStrategy<
Thermo4PFM::CALPHADFreeEnergyFunctionsBinaryThreePhase>;
template class CALPHADequilibriumPhaseConcentrationsStrategy<
Thermo4PFM::CALPHADFreeEnergyFunctionsBinaryThreePhaseStochioB>;
9 changes: 6 additions & 3 deletions source/CALPHADequilibriumPhaseConcentrationsStrategy.h
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Expand Up @@ -16,6 +16,8 @@

#include "SAMRAI/tbox/InputManager.h"

#include <boost/property_tree/ptree.hpp>

template <class FreeEnergyType>
class CALPHADequilibriumPhaseConcentrationsStrategy
: public PhaseConcentrationsStrategy
Expand All @@ -28,7 +30,7 @@ class CALPHADequilibriumPhaseConcentrationsStrategy
const Thermo4PFM::EnergyInterpolationType energy_interp_func_type,
const Thermo4PFM::ConcInterpolationType conc_interp_func_type,
const bool with_third_phase, boost::property_tree::ptree calphad_pt,
std::shared_ptr<tbox::Database> newton_d, const unsigned ncompositions);
std::shared_ptr<tbox::Database> newton_db, const unsigned ncompositions);

~CALPHADequilibriumPhaseConcentrationsStrategy() {}

Expand All @@ -42,13 +44,14 @@ class CALPHADequilibriumPhaseConcentrationsStrategy
std::shared_ptr<pdat::CellData<double> > cd_c_b,
std::shared_ptr<hier::Patch> patch);

protected:
std::unique_ptr<FreeEnergyType> d_calphad_fenergy;

private:
int d_conc_l_ref_id;
int d_conc_a_ref_id;
int d_conc_b_ref_id;

std::unique_ptr<FreeEnergyType> d_calphad_fenergy;

const Thermo4PFM::ConcInterpolationType d_conc_interp_func_type;
};

Expand Down
40 changes: 40 additions & 0 deletions source/CALPHADequilibriumPhaseConcentrationsStrategyThreePhaseStochioB.cc
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// Copyright (c) 2018, Lawrence Livermore National Security, LLC and
// UT-Battelle, LLC.
// Produced at the Lawrence Livermore National Laboratory and
// the Oak Ridge National Laboratory
// LLNL-CODE-747500
// All rights reserved.
// This file is part of AMPE.
// For details, see https://github.com/LLNL/AMPE
// Please also read AMPE/LICENSE.
//
#include "CALPHADequilibriumPhaseConcentrationsStrategyThreePhaseStochioB.h"
#include "Database2JSON.h"

namespace pt = boost::property_tree;

CALPHADequilibriumPhaseConcentrationsStrategyThreePhaseStochioB::
CALPHADequilibriumPhaseConcentrationsStrategyThreePhaseStochioB(
const double cB, const int conc_l_scratch_id,
const int conc_a_scratch_id, const int conc_b_scratch_id,
const int conc_l_ref_id, const int conc_a_ref_id,
const int conc_b_ref_id, pt::ptree calphad_pt,
std::shared_ptr<tbox::Database> newton_db)
: CALPHADequilibriumPhaseConcentrationsStrategy<
Thermo4PFM::CALPHADFreeEnergyFunctionsBinaryThreePhaseStochioB>(
conc_l_scratch_id, conc_a_scratch_id, conc_b_scratch_id,
conc_l_ref_id, conc_a_ref_id, conc_b_ref_id,
Thermo4PFM::EnergyInterpolationType::LINEAR,
Thermo4PFM::ConcInterpolationType::LINEAR, false, calphad_pt,
newton_db, 1)
{
pt::ptree newton_pt;
if (newton_db) copyDatabase(newton_db, newton_pt);

d_calphad_fenergy = std::unique_ptr<
Thermo4PFM::CALPHADFreeEnergyFunctionsBinaryThreePhaseStochioB>(
new Thermo4PFM::CALPHADFreeEnergyFunctionsBinaryThreePhaseStochioB(
cB, calphad_pt, newton_pt,
Thermo4PFM::EnergyInterpolationType::LINEAR,
Thermo4PFM::ConcInterpolationType::LINEAR));
}
35 changes: 35 additions & 0 deletions source/CALPHADequilibriumPhaseConcentrationsStrategyThreePhaseStochioB.h
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// Copyright (c) 2018, Lawrence Livermore National Security, LLC and
// UT-Battelle, LLC.
// Produced at the Lawrence Livermore National Laboratory and
// the Oak Ridge National Laboratory
// LLNL-CODE-747500
// All rights reserved.
// This file is part of AMPE.
// For details, see https://github.com/LLNL/AMPE
// Please also read AMPE/LICENSE.
//
#ifndef included_CALPHADequilibriumPhaseConcentrationsStrategyThreePhaseStochioB
#define included_CALPHADequilibriumPhaseConcentrationsStrategyThreePhaseStochioB

#include "CALPHADequilibriumPhaseConcentrationsStrategy.h"
#include "CALPHADFreeEnergyFunctionsBinaryThreePhaseStochioB.h"

#include "SAMRAI/tbox/InputManager.h"

#include <boost/property_tree/ptree.hpp>

class CALPHADequilibriumPhaseConcentrationsStrategyThreePhaseStochioB
: public CALPHADequilibriumPhaseConcentrationsStrategy<
Thermo4PFM::CALPHADFreeEnergyFunctionsBinaryThreePhaseStochioB>
{
public:
CALPHADequilibriumPhaseConcentrationsStrategyThreePhaseStochioB(
const double cB, const int conc_l_id, const int conc_a_id,
const int conc_b_id, const int conc_l_ref_id, const int conc_a_ref_id,
const int conc_b_ref_id, boost::property_tree::ptree calphad_pt,
std::shared_ptr<tbox::Database> newton_db);

~CALPHADequilibriumPhaseConcentrationsStrategyThreePhaseStochioB() {}
};

#endif
2 changes: 2 additions & 0 deletions source/CMakeLists.txt
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Expand Up @@ -73,6 +73,7 @@ set(SOURCES ${CMAKE_SOURCE_DIR}/source/KKStools.cc
${CMAKE_SOURCE_DIR}/source/CALPHADequilibriumPhaseConcentrationsStrategyMultiOrderThreePhases.cc
${CMAKE_SOURCE_DIR}/source/QuadraticEquilibriumThreePhasesTernaryStrategyMultiOrder.cc
${CMAKE_SOURCE_DIR}/source/CALPHADFreeEnergyStrategyBinaryThreePhase.cc
${CMAKE_SOURCE_DIR}/source/CALPHADFreeEnergyStrategyBinaryThreePhaseStochioB.cc
${CMAKE_SOURCE_DIR}/source/CALPHADFreeEnergyStrategyTernary.cc
${CMAKE_SOURCE_DIR}/source/tools.cc
${CMAKE_SOURCE_DIR}/source/FreeEnergyStrategy.cc
Expand Down Expand Up @@ -132,6 +133,7 @@ set(SOURCES ${CMAKE_SOURCE_DIR}/source/KKStools.cc
${CMAKE_SOURCE_DIR}/source/QuadraticFreeEnergyStrategy.cc
${CMAKE_SOURCE_DIR}/source/QuadraticEquilibriumPhaseConcentrationsStrategy.cc
${CMAKE_SOURCE_DIR}/source/CALPHADequilibriumPhaseConcentrationsStrategy.cc
${CMAKE_SOURCE_DIR}/source/CALPHADequilibriumPhaseConcentrationsStrategyThreePhaseStochioB.cc
${CMAKE_SOURCE_DIR}/source/GaussianTemperatureStrategy.cc
${CMAKE_SOURCE_DIR}/source/ScalarTemperatureStrategy.cc
${CMAKE_SOURCE_DIR}/source/SteadyStateTemperatureStrategy.cc
Expand Down
31 changes: 21 additions & 10 deletions source/FreeEnergyStrategyFactory.h
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Expand Up @@ -19,6 +19,7 @@
#include "CALPHADFreeEnergyStrategyWithPenalty.h"
#include "CALPHADFreeEnergyStrategyBinaryThreePhase.h"
#include "CALPHADFreeEnergyStrategyMultiOrder.h"
#include "CALPHADFreeEnergyStrategyBinaryThreePhaseStochioB.h"
#include "QuadraticFreeEnergyStrategyMultiOrder.h"
#include "QuadraticFreeEnergyStrategyMultiOrderTernaryThreePhase.h"
#include "KKSdiluteBinary.h"
Expand Down Expand Up @@ -117,16 +118,26 @@ class FreeEnergyStrategyFactory
tbox::plog << "CALPHADFreeEnergyFunctionsBinaryThreePha"
"se"
<< std::endl;
free_energy_strategy.reset(
new CALPHADFreeEnergyStrategyBinaryThreePhase<
Thermo4PFM::
CALPHADFreeEnergyFunctionsBinaryThreePhase,
TiltingFolchPlapp2005>(
calphad_pt, newton_db,
model_parameters.energy_interp_func_type(),
model_parameters.conc_interp_func_type(),
mvstrategy, conc_l_scratch_id,
conc_a_scratch_id, conc_b_scratch_id));
if (model_parameters.getStochioB()) {
free_energy_strategy.reset(
new CALPHADFreeEnergyStrategyBinaryThreePhaseStochioB(
calphad_pt, newton_db,
model_parameters.energy_interp_func_type(),
model_parameters.conc_interp_func_type(),
mvstrategy, conc_l_scratch_id,
conc_a_scratch_id, conc_b_scratch_id));
} else {
free_energy_strategy.reset(
new CALPHADFreeEnergyStrategyBinaryThreePhase<
Thermo4PFM::
CALPHADFreeEnergyFunctionsBinaryThreePhase,
TiltingFolchPlapp2005>(
calphad_pt, newton_db,
model_parameters.energy_interp_func_type(),
model_parameters.conc_interp_func_type(),
mvstrategy, conc_l_scratch_id,
conc_a_scratch_id, conc_b_scratch_id));
}
}
// conc_b_scratch_id<0
} else {
Expand Down
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