bool CFitProblem::calculate()
{
mCounter += 1;
bool Continue = true;
unsigned i, imax = mpExperimentSet->getExperimentCount();
unsigned j;
unsigned kmax;
mCalculateValue = 0.0;
CExperiment * pExp = NULL;
C_FLOAT64 * Residuals = mResiduals.array();
C_FLOAT64 * DependentValues = mExperimentDependentValues.array();
UpdateMethod ** pUpdate = mExperimentUpdateMethods.array();
std::vector<COptItem *>::iterator itItem;
std::vector<COptItem *>::iterator endItem = mpOptItems->end();
std::vector<COptItem *>::iterator itConstraint;
std::vector<COptItem *>::iterator endConstraint = mpConstraintItems->end();
std::vector< Refresh *>::const_iterator itRefresh;
std::vector< Refresh *>::const_iterator endRefresh;
// Reset the constraints memory
for (itConstraint = mpConstraintItems->begin(); itConstraint != endConstraint; ++itConstraint)
static_cast<CFitConstraint *>(*itConstraint)->resetConstraintViolation();
CFitConstraint **ppConstraint = mExperimentConstraints.array();
CFitConstraint **ppConstraintEnd;
try
{
for (i = 0; i < imax && Continue; i++) // For each experiment
{
pExp = mpExperimentSet->getExperiment(i);
mpModel->setInitialState(*mpInitialState);
mpModel->updateInitialValues();
// set the global and experiment local fit item values.
for (itItem = mpOptItems->begin(); itItem != endItem; itItem++, pUpdate++)
if (*pUpdate)
(**pUpdate)(static_cast<CFitItem *>(*itItem)->getLocalValue());
// Update initial values which changed due to the fit item values.
itRefresh = mExperimentInitialRefreshes[i].begin();
endRefresh = mExperimentInitialRefreshes[i].end();
while (itRefresh != endRefresh)
(**itRefresh++)();
kmax = pExp->getNumDataRows();
switch (pExp->getExperimentType())
{
case CCopasiTask::steadyState:
// set independent data
for (j = 0; j < kmax && Continue; j++) // For each data row;
{
pExp->updateModelWithIndependentData(j);
Continue = mpSteadyState->process(true);
if (!Continue)
{
mFailedCounter++;
mCalculateValue = mInfinity;
break;
}
// We check after each simulation whether the constraints are violated.
// Make sure the constraint values are up to date.
itRefresh = mExperimentConstraintRefreshes[i].begin();
endRefresh = mExperimentConstraintRefreshes[i].end();
for (; itRefresh != endRefresh; ++itRefresh)
(**itRefresh)();
ppConstraint = mExperimentConstraints[i];
ppConstraintEnd = ppConstraint + mExperimentConstraints.numCols();
for (; ppConstraint != ppConstraintEnd; ++ppConstraint)
if (*ppConstraint)(*ppConstraint)->calculateConstraintViolation();
if (mStoreResults)
mCalculateValue += pExp->sumOfSquaresStore(j, DependentValues);
else
mCalculateValue += pExp->sumOfSquares(j, Residuals);
}
break;
case CCopasiTask::timeCourse:
for (j = 0; j < kmax && Continue; j++) // For each data row;
{
if (j)
{
mpTrajectory->processStep(pExp->getTimeData()[j]);
}
else
{
// set independent data
pExp->updateModelWithIndependentData(j);
mpTrajectory->processStart(true);
if (pExp->getTimeData()[0] != mpModel->getInitialTime())
{
mpTrajectory->processStep(pExp->getTimeData()[0]);
}
}
// We check after each simulation step whether the constraints are violated.
// Make sure the constraint values are up to date.
itRefresh = mExperimentConstraintRefreshes[i].begin();
endRefresh = mExperimentConstraintRefreshes[i].end();
for (; itRefresh != endRefresh; ++itRefresh)
(**itRefresh)();
ppConstraint = mExperimentConstraints[i];
ppConstraintEnd = ppConstraint + mExperimentConstraints.numCols();
for (; ppConstraint != ppConstraintEnd; ++ppConstraint)
if (*ppConstraint)(*ppConstraint)->calculateConstraintViolation();
if (mStoreResults)
mCalculateValue += pExp->sumOfSquaresStore(j, DependentValues);
else
mCalculateValue += pExp->sumOfSquares(j, Residuals);
}
break;
default:
break;
}
// restore independent data
pExp->restoreModelIndependentData();
}
}
catch (CCopasiException)
{
// We do not want to clog the message cue.
CCopasiMessage::getLastMessage();
mFailedCounter++;
mCalculateValue = mInfinity;
if (pExp) pExp->restoreModelIndependentData();
}
catch (...)
{
mFailedCounter++;
mCalculateValue = mInfinity;
if (pExp) pExp->restoreModelIndependentData();
}
if (isnan(mCalculateValue))
mCalculateValue = mInfinity;
if (mpCallBack) return mpCallBack->progressItem(mhCounter);
return true;
}
