/**
* Sets up the dependency graph.
*/
void CHybridMethod::setupDependencyGraph()
{
mDG.clear();
size_t numReactions = mReactions.size();
size_t i, j;
CObjectInterface::ObjectSet PropensityObjects;
for (i = 0; i < numReactions; i++)
{
PropensityObjects.insert(mReactions[i].getPropensityObject());
}
// Do for each reaction:
for (i = 0; i < numReactions; i++)
{
CObjectInterface::ObjectSet ChangedObjects;
CMathReaction & reaction = mReactions[i];
CMathReaction::ObjectBalance::const_iterator itBalance = reaction.getObjectBalance().begin();
CMathReaction::ObjectBalance::const_iterator endBalance = reaction.getObjectBalance().end();
for (; itBalance != endBalance; ++itBalance)
{
ChangedObjects.insert(itBalance->first);
}
mpContainer->getTransientDependencies().getUpdateSequence(mUpdateSequences[i], CMath::Default, ChangedObjects, PropensityObjects);
for (j = 0; j < numReactions; j++)
{
if (mpContainer->getTransientDependencies().dependsOn(mReactions[j].getPropensityObject(), CMath::Default, ChangedObjects))
{
mDG.addDependent(i, j);
}
}
}
return;
}
void CMathDelay::createUpdateSequences()
{
// The requested objects are all delay values
CObjectInterface::ObjectSet Requested;
CMathObject **pObject = mValueObjects.array();
CMathObject **pObjectEnd = pObject + mValueObjects.size();
for (; pObject != pObjectEnd; ++pObject)
if (*pObject != NULL)
{
Requested.insert(*pObject);
}
mpContainer->getTransientDependencies().getUpdateSequence(mValueSequence, CMath::DelayValues,
mpContainer->getStateObjects(false), Requested);
mpContainer->getTransientDependencies().getUpdateSequence(mValueSequenceReduced, CMath::UseMoieties | CMath::DelayValues,
mpContainer->getStateObjects(true), Requested);
}
void CStochDirectMethod::start()
{
CTrajectoryMethod::start();
/* get configuration data */
mMaxSteps = getValue< C_INT32 >("Max Internal Steps");
mpRandomGenerator = &mpContainer->getRandomGenerator();
if (getValue< bool >("Use Random Seed"))
{
mpRandomGenerator->initialize(getValue< unsigned C_INT32 >("Random Seed"));
}
//mpCurrentState is initialized. This state is not used internally in the
//stochastic solver, but it is used for returning the result after each step.
//========Initialize Roots Related Arguments========
mNumRoot = mpContainer->getRoots().size();
mRootsFound.resize(mNumRoot);
mRootsA.resize(mNumRoot);
mRootsB.resize(mNumRoot);
mpRootValueNew = &mRootsA;
mpRootValueOld = &mRootsB;
mRootsNonZero.resize(mNumRoot);
mRootsNonZero = 0.0;
CMathObject * pRootObject = mpContainer->getMathObject(mpContainer->getRoots().array());
CMathObject * pRootObjectEnd = pRootObject + mNumRoot;
CObjectInterface::ObjectSet Requested;
for (; pRootObject != pRootObjectEnd; ++pRootObject)
{
Requested.insert(pRootObject);
}
CObjectInterface::ObjectSet Changed;
// Determine whether we have time dependent roots;
CObjectInterface * pTimeObject = mpContainer->getMathObject(mpContainerStateTime);
Changed.insert(pTimeObject);
mpContainer->getTransientDependencies().getUpdateSequence(mUpdateTimeDependentRoots, CMath::Default, Changed, Requested);
mHaveTimeDependentRoots = (mUpdateTimeDependentRoots.size() > 0);
// Build the reaction dependencies
mReactions.initialize(mpContainer->getReactions());
mNumReactions = mReactions.size();
mAmu.initialize(mpContainer->getPropensities());
mPropensityObjects.initialize(mAmu.size(), mpContainer->getMathObject(mAmu.array()));
mUpdateSequences.resize(mNumReactions);
CMathReaction * pReaction = mReactions.array();
CMathReaction * pReactionEnd = pReaction + mNumReactions;
CObjectInterface::UpdateSequence * pUpdateSequence = mUpdateSequences.array();
CMathObject * pPropensityObject = mPropensityObjects.array();
CMathObject * pPropensityObjectEnd = pPropensityObject + mPropensityObjects.size();
for (; pPropensityObject != pPropensityObjectEnd; ++pPropensityObject)
{
Requested.insert(pPropensityObject);
}
pPropensityObject = mPropensityObjects.array();
for (; pReaction != pReactionEnd; ++pReaction, ++pUpdateSequence, ++pPropensityObject)
{
Changed = pReaction->getChangedObjects();
// The time is always updated
Changed.insert(pTimeObject);
pUpdateSequence->clear();
mpContainer->getTransientDependencies().getUpdateSequence(*pUpdateSequence, CMath::Default, Changed, Requested);
}
mMaxStepsReached = false;
mTargetTime = *mpContainerStateTime;
mNextReactionTime = *mpContainerStateTime;
mNextReactionIndex = C_INVALID_INDEX;
stateChange(CMath::State);
return;
}
// virtual
void CTrajectoryMethodDsaLsodar::start()
{
CLsodaMethod::start();
mReactions.initialize(mpContainer->getReactions());
mNumReactions = mReactions.size();
mAmu.initialize(mpContainer->getPropensities());
mPropensityObjects.initialize(mNumReactions, mpContainer->getMathObject(mAmu.array()));
mUpdateSequences.resize(mNumReactions);
mFirstReactionSpeciesIndex = mpContainer->getCountFixedEventTargets() + 1 /* Time */ + mpContainer->getCountODEs();
// Create a local copy of the state where the particle number species determined
// by reactions are rounded to integers.
C_FLOAT64 * pValue = mContainerState.array() + mFirstReactionSpeciesIndex;
C_FLOAT64 * pValueEnd = pValue + mpContainer->getCountIndependentSpecies() + mpContainer->getCountDependentSpecies();
for (; pValue != pValueEnd; ++pValue)
{
*pValue = floor(*pValue + 0.5);
}
// The container state is now up to date we just need to calculate all values needed for simulation.
mpContainer->updateSimulatedValues(false);
CMathObject * pTimeObject = mpContainer->getMathObject(mpContainer->getModel().getValueReference());
// Build the reaction dependencies
mReactions.initialize(mpContainer->getReactions());
mNumReactions = mReactions.size();
mAmu.initialize(mpContainer->getPropensities());
mPropensityObjects.initialize(mAmu.size(), mpContainer->getMathObject(mAmu.array()));
mUpdateSequences.resize(mNumReactions);
C_FLOAT64 * pAmu = mAmu.array();
mA0 = 0.0;
CMathReaction * pReaction = mReactions.array();
CMathReaction * pReactionEnd = pReaction + mNumReactions;
CCore::CUpdateSequence * pUpdateSequence;
CMathObject * pPropensityObject = mPropensityObjects.array();
CMathObject * pPropensityObjectEnd = pPropensityObject + mPropensityObjects.size();
CObjectInterface::ObjectSet Requested;
for (; pPropensityObject != pPropensityObjectEnd; ++pPropensityObject)
{
Requested.insert(pPropensityObject);
}
pPropensityObject = mPropensityObjects.array();
for (; pReaction != pReactionEnd; ++pReaction, ++pUpdateSequence, ++pPropensityObject, ++pAmu)
{
// Update the propensity
pPropensityObject->calculateValue();
mA0 += *pAmu;
CObjectInterface::ObjectSet Changed;
// The time is always updated
Changed.insert(pTimeObject);
const CMathReaction::SpeciesBalance * itBalance = pReaction->getNumberBalance().array();
const CMathReaction::SpeciesBalance * endBalance = itBalance + pReaction->getNumberBalance().size();
for (; itBalance != endBalance; ++itBalance)
{
Changed.insert(mpContainer->getMathObject(itBalance->first));
}
pUpdateSequence->clear();
mpContainer->getTransientDependencies().getUpdateSequence(*pUpdateSequence, CCore::SimulationContext::Default, Changed, Requested);
}
mPartition.intialize(mpContainer, *mpLowerLimit, *mpUpperLimit);
return;
}
bool CExperimentSet::compile(const CMathContainer * pMathContainer)
{
bool success = true;
// First we need to sort the experiments so that we can make use of continued
// file reading.
sort();
CObjectInterface::ObjectSet DependentObjects;
std::ifstream in;
std::string CurrentFileName("");
size_t CurrentLineNumber = 1;
std::vector< CExperiment * >::iterator it = mpExperiments->begin() + mNonExperiments;
std::vector< CExperiment * >::iterator end = mpExperiments->end();
for (; it != end; ++it)
{
if (CurrentFileName != (*it)->getFileName())
{
CurrentFileName = (*it)->getFileName();
CurrentLineNumber = 1;
if (in.is_open())
{
in.close();
in.clear();
}
in.open(CLocaleString::fromUtf8(CurrentFileName).c_str(), std::ios::binary);
if (in.fail())
{
CCopasiMessage(CCopasiMessage::ERROR, MCFitting + 8, CurrentFileName.c_str());
return false; // File can not be opened.
}
}
if (!(*it)->read(in, CurrentLineNumber))
{
return false;
}
if (!(*it)->compile(pMathContainer))
{
return false;
}
const std::map< const CObjectInterface *, size_t > & ExpDependentObjects = (*it)->getDependentObjectsMap();
std::map< const CObjectInterface *, size_t >::const_iterator itObject = ExpDependentObjects.begin();
std::map< const CObjectInterface *, size_t >::const_iterator endObject = ExpDependentObjects.end();
for (; itObject != endObject; ++itObject)
{
DependentObjects.insert(itObject->first);
}
}
mDependentObjects.resize(DependentObjects.size());
const CObjectInterface ** ppInsert = mDependentObjects.array();
CObjectInterface::ObjectSet::const_iterator itObject = DependentObjects.begin();
CObjectInterface::ObjectSet::const_iterator endObject = DependentObjects.end();
for (; itObject != endObject; ++itObject, ++ppInsert)
*ppInsert = *itObject;
// Allocation and initialization of statistical information
mDependentObjectiveValues.resize(mDependentObjects.size());
mDependentObjectiveValues = std::numeric_limits<C_FLOAT64>::quiet_NaN();
mDependentRMS.resize(mDependentObjects.size());
mDependentRMS = std::numeric_limits<C_FLOAT64>::quiet_NaN();
mDependentErrorMean.resize(mDependentObjects.size());
mDependentErrorMean = std::numeric_limits<C_FLOAT64>::quiet_NaN();
mDependentErrorMeanSD.resize(mDependentObjects.size());
mDependentErrorMeanSD = std::numeric_limits<C_FLOAT64>::quiet_NaN();
mDependentDataCount.resize(mDependentObjects.size());
mDependentDataCount = std::numeric_limits<size_t>::quiet_NaN();
return success;
}