void CQExperimentData::slotExperimentAdd()
{
mShowError = false;
CExperiment Experiment(mpDataModel);
CExperiment * pExperiment = mpExperimentSetCopy->addExperiment(Experiment);
size_t First, Last;
mpFileInfo->getFirstUnusedSection(First, Last);
pExperiment->setFirstRow((unsigned C_INT32) First);
pExperiment->setLastRow((unsigned C_INT32) Last);
pExperiment->setHeaderRow((unsigned C_INT32) First);
pExperiment->setFileName(mpFileInfo->getFileName());
pExperiment->setNumColumns((unsigned C_INT32) pExperiment->guessColumnNumber());
mpFileInfo->sync();
mpBoxExperiment->addItem(FROM_UTF8(pExperiment->getObjectName()));
mpBoxExperiment->setCurrentRow(mpBoxExperiment->count() - 1);
syncExperiments();
mpBtnExperimentAdd->setEnabled(mpFileInfo->getFirstUnusedSection(First, Last));
mShowError = true;
}
void CQExperimentData::slotOK()
{
mpBtnOK->setFocus();
// Force the save all current changes.
slotExperimentChanged(NULL, NULL);
CExperiment * pExperiment;
size_t i = mpExperimentSet->getExperimentCount() - 1;
for (; i != C_INVALID_INDEX; i--)
{
pExperiment =
dynamic_cast<CExperiment *>(CCopasiRootContainer::getKeyFactory()->get(mKeyMap[mpExperimentSet->getExperiment(i)->CCopasiParameter::getKey()]));
if (pExperiment)
{
*mpExperimentSet->getExperiment(i) = *pExperiment;
mpExperimentSetCopy->removeParameter(pExperiment->getObjectName());
}
else
mpExperimentSet->removeExperiment(i);
}
emit experimentChanged();
for (i = 0; i < mpExperimentSetCopy->getExperimentCount(); i++)
mpExperimentSet->addExperiment(*mpExperimentSetCopy->getExperiment(i));
#ifdef COPASI_CROSSVALIDATION
if (mCrossValidation)
{
CCrossValidationSet * pSet = static_cast< CCrossValidationSet * >(mpExperimentSet);
if (QString::number(pSet->getWeight()) != mpEditWeight->text())
{
pSet->setWeight(mpEditWeight->text().toDouble());
}
if (QString::number(pSet->getThreshold()) != mpEditThreshold->text())
{
pSet->setThreshold(mpEditThreshold->text().toUInt());
}
}
#endif // COPASI_CROSSVALIDATION
pdelete(mpExperimentSetCopy);
accept();
}
void CFitProblem::printResult(std::ostream * ostream) const
{
std::ostream & os = *ostream;
if (mSolutionVariables.size() == 0)
{
return;
}
os << "Objective Function Value:\t" << mSolutionValue << std::endl;
os << "Standard Deviation:\t" << mSD << std::endl;
CCopasiTimeVariable CPUTime = const_cast<CFitProblem *>(this)->mCPUTime.getElapsedTime();
os << "Function Evaluations:\t" << mCounter << std::endl;
os << "CPU Time [s]:\t"
<< CCopasiTimeVariable::LL2String(CPUTime.getSeconds(), 1) << "."
<< CCopasiTimeVariable::LL2String(CPUTime.getMilliSeconds(true), 3) << std::endl;
os << "Evaluations/Second [1/s]:\t" << mCounter / (C_FLOAT64)(CPUTime.getMilliSeconds() / 1e3) << std::endl;
os << std::endl;
std::vector< COptItem * >::const_iterator itItem =
mpOptItems->begin();
std::vector< COptItem * >::const_iterator endItem =
mpOptItems->end();
CFitItem * pFitItem;
CExperiment * pExperiment;
unsigned C_INT32 i, j;
os << "\tParameter\tValue\tGradient\tStandard Deviation" << std::endl;
for (i = 0; itItem != endItem; ++itItem, i++)
{
os << "\t" << (*itItem)->getObjectDisplayName();
pFitItem = static_cast<CFitItem *>(*itItem);
if (pFitItem->getExperimentCount() != 0)
{
os << " (";
for (j = 0; j < pFitItem->getExperimentCount(); j++)
{
if (j) os << ", ";
pExperiment =
dynamic_cast< CExperiment * >(CCopasiRootContainer::getKeyFactory()->get(pFitItem->getExperiment(j)));
if (pExperiment)
os << pExperiment->getObjectName();
}
os << ")";
}
if (mHaveStatistics)
{
os << ":\t" << mSolutionVariables[i];
os << "\t" << mGradient[i];
os << "\t" << mParameterSD[i];
}
else
{
os << ":\t" << std::numeric_limits<C_FLOAT64>::quiet_NaN();
os << "\t" << std::numeric_limits<C_FLOAT64>::quiet_NaN();
os << "\t" << std::numeric_limits<C_FLOAT64>::quiet_NaN();
}
os << std::endl;
}
os << std::endl;
if (mHaveStatistics)
{
os << "Parameter Interdependence:" << std::endl;
os << " " << mFisher << std::endl;
unsigned C_INT32 k, kmax = mpExperimentSet->getExperimentCount();
for (k = 0; k < kmax; k++)
{
mpExperimentSet->getExperiment(k)->printResult(ostream);
os << std::endl;
}
}
}
bool CQFittingWidget::saveTask()
{
CFitTask * pTask =
dynamic_cast< CFitTask * >(mpTask);
if (!pTask) return false;
saveCommon();
saveMethod();
CFitProblem * pProblem =
dynamic_cast<CFitProblem *>(mpTask->getProblem());
if (!pProblem) return false;
std::map<std::string, std::string> ExperimentMap;
std::map<std::string, std::string> CrossValidationMap;
// Save experiment set
CExperimentSet * pExperimentSet =
dynamic_cast<CExperimentSet *>(pProblem->getGroup("Experiment Set"));
std::string Name;
CExperiment * pExperiment;
size_t i, imax;
std::set<CExperiment *> DealtWith;
for (i = pExperimentSet->getExperimentCount() - 1; i != C_INVALID_INDEX; i--)
{
pExperiment =
dynamic_cast<CExperiment *>(CCopasiRootContainer::getKeyFactory()->get(mExperimentKeyMap[pExperimentSet->getExperiment(i)->CCopasiParameter::getKey()]));
if (pExperiment && pExperiment == mpExperimentSet->getExperiment(pExperiment->getObjectName()))
{
if (!(*pExperimentSet->getExperiment(i) == *pExperiment))
{
*pExperimentSet->getExperiment(i) = *pExperiment;
mChanged = true;
}
DealtWith.insert(pExperiment);
}
else
{
mExperimentKeyMap.erase(pExperimentSet->getExperiment(i)->CCopasiParameter::getKey());
pExperimentSet->removeExperiment(i);
mChanged = true;
}
}
for (i = 0, imax = mpExperimentSet->getExperimentCount(); i < imax; i++)
{
pExperiment = mpExperimentSet->getExperiment(i);
if (DealtWith.count(pExperiment)) continue;
pExperiment = pExperimentSet->addExperiment(*pExperiment);
mExperimentKeyMap[pExperiment->CCopasiParameter::getKey()] =
mpExperimentSet->getExperiment(i)->CCopasiParameter::getKey();
mChanged = true;
}
// We need to invert the key map for saving!
std::map<std::string, std::string>::iterator it = mExperimentKeyMap.begin();
std::map<std::string, std::string>::iterator end = mExperimentKeyMap.end();
for (; it != end; ++it)
ExperimentMap[it->second] = it->first;
// Save cross validation experiment set
CCrossValidationSet * pCrossValidationSet =
dynamic_cast<CCrossValidationSet *>(pProblem->getGroup("Validation Set"));
if (pCrossValidationSet->getWeight() != mpCrossValidationSet->getWeight())
{
pCrossValidationSet->setWeight(mpCrossValidationSet->getWeight());
mChanged = true;
}
if (pCrossValidationSet->getThreshold() != mpCrossValidationSet->getThreshold())
{
pCrossValidationSet->setThreshold(mpCrossValidationSet->getThreshold());
mChanged = true;
}
DealtWith.clear();
for (i = pCrossValidationSet->getExperimentCount() - 1; i != C_INVALID_INDEX; i--)
{
pExperiment =
dynamic_cast<CExperiment *>(CCopasiRootContainer::getKeyFactory()->get(mCrossValidationKeyMap[pCrossValidationSet->getExperiment(i)->CCopasiParameter::getKey()]));
if (pExperiment && pExperiment == mpCrossValidationSet->getExperiment(pExperiment->getObjectName()))
{
if (!(*pCrossValidationSet->getExperiment(i) == *pExperiment))
{
*pCrossValidationSet->getExperiment(i) = *pExperiment;
mChanged = true;
}
DealtWith.insert(pExperiment);
}
else
{
mCrossValidationKeyMap.erase(pCrossValidationSet->getExperiment(i)->CCopasiParameter::getKey());
pCrossValidationSet->removeExperiment(i);
mChanged = true;
}
}
for (i = 0, imax = mpCrossValidationSet->getExperimentCount(); i < imax; i++)
{
pExperiment = mpCrossValidationSet->getExperiment(i);
if (DealtWith.count(pExperiment)) continue;
pExperiment = pCrossValidationSet->addExperiment(*pExperiment);
mCrossValidationKeyMap[pExperiment->CCopasiParameter::getKey()] =
mpCrossValidationSet->getExperiment(i)->CCopasiParameter::getKey();
mChanged = true;
}
// We need to invert the key map for saving!
it = mCrossValidationKeyMap.begin();
end = mCrossValidationKeyMap.end();
for (; it != end; ++it)
CrossValidationMap[it->second] = it->first;
if (mpCheckRandomize->isChecked() != pProblem->getRandomizeStartValues())
{
mChanged = true;
pProblem->setRandomizeStartValues(mpCheckRandomize->isChecked());
}
if (mpCreateParameterSets->isChecked() != pProblem->getCreateParameterSets())
{
mChanged = true;
pProblem->setCreateParameterSets(mpCreateParameterSets->isChecked());
}
if (mpCheckStatistics->isChecked() != pProblem->getCalculateStatistics())
{
mChanged = true;
pProblem->setCalculateStatistics(mpCheckStatistics->isChecked());
}
mChanged |= mpParameters->save(&ExperimentMap, &CrossValidationMap);
mChanged |= mpConstraints->save(&ExperimentMap, &CrossValidationMap);
assert(mpDataModel != NULL);
if (mChanged) mpDataModel->changed();
mChanged = false;
return true;
}
