bool CCopasiSpringLayout::initFromLayout(CLayout* layout, Parameters* ppp)
{
mpLayout = layout;
mpPar = ppp;
if (!mpLayout) return false;
if (!ppp) return false;
mCompartmentMap.clear();
//store the compartment glyph for each species glyph (if it exists)
unsigned int i;
for (i = 0; i < mpLayout->getListOfMetaboliteGlyphs().size() ; ++i)
{
CMetab* metab = dynamic_cast<CMetab*>(mpLayout->getListOfMetaboliteGlyphs()[i].getModelObject());
CLCompartmentGlyph* tmp = NULL;
if (metab)
{
unsigned int j;
for (j = 0; j < mpLayout->getListOfCompartmentGlyphs().size(); ++j)
if (mpLayout->getListOfCompartmentGlyphs()[j].getModelObjectKey() == metab->getCompartment()->getKey())
{
tmp = &mpLayout->getListOfCompartmentGlyphs()[j];
break;
}
}
mCompartmentMap[&mpLayout->getListOfMetaboliteGlyphs()[i]] = tmp;
}
//store the compartment glyph for each reaction glyph (if it exists)
for (i = 0; i < mpLayout->getListOfReactionGlyphs().size() ; ++i)
{
mCompartmentMap[&mpLayout->getListOfReactionGlyphs()[i]] = findCompartmentForReactionNode(mpLayout->getListOfReactionGlyphs()[i]);
}
//create the list of constant positional relations
//we assume that text glyphs are always moved with the glyph they refer to.
//(i.e. the are not layed out independently)
mFixedRelations.clear();
for (i = 0; i < mpLayout->getListOfTextGlyphs().size(); ++i)
{
CoordinateRelation tmp;
tmp.target = &mpLayout->getListOfTextGlyphs()[i];
tmp.source = mpLayout->getListOfTextGlyphs()[i].getGraphicalObject();
if (tmp.source)
{
tmp.diff = tmp.target->getPosition() - tmp.source->getPosition();
mFixedRelations.push_back(tmp);
}
}
return true;
}
// virtual
CXMLHandler * SubstrateHandler::processStart(const XML_Char * pszName,
const XML_Char ** papszAttrs)
{
const char * Metabolite;
CMetab * pMetabolite;
const char * Stoichiometry;
switch (mCurrentElement.first)
{
case Substrate:
Metabolite = mpParser->getAttributeValue("metabolite", papszAttrs);
Stoichiometry = mpParser->getAttributeValue("stoichiometry", papszAttrs);
pMetabolite = dynamic_cast< CMetab * >(mpData->mKeyMap.get(Metabolite));
if (!pMetabolite) fatalError();
mpData->pReaction->addSubstrate(pMetabolite->getKey(),
CCopasiXMLInterface::DBL(Stoichiometry));
break;
default:
CCopasiMessage(CCopasiMessage::EXCEPTION, MCXML + 2,
mpParser->getCurrentLineNumber(), mpParser->getCurrentColumnNumber(), pszName);
break;
}
return NULL;
}
CMetab *
UndoSpeciesData::createObjectIn(CModel *pModel)
{
if (pModel == NULL)
return NULL;
createDependentObjects(pModel);
if (pModel->getCompartments().getIndex(mCompartment) == C_INVALID_INDEX)
return NULL;
CCompartment * pCompartment = &pModel->getCompartments()[getCompartment()];
if (pCompartment == NULL)
return NULL;
if (pCompartment->getMetabolites().getIndex(getName()) != C_INVALID_INDEX)
return NULL;
CMetab *pSpecies = pModel->createMetabolite(getName(), getCompartment(), getIConc(), getStatus());
if (pSpecies == NULL)
return NULL;
mKey = pSpecies->getKey();
return pSpecies;
}
void
UndoSpeciesData::fillObject(CModel *)
{
CMetab * pSpecies =
dynamic_cast<CMetab*>(CCopasiRootContainer::getKeyFactory()->get(mKey));
if (pSpecies == NULL) return;
if (getStatus() != CModelEntity::ASSIGNMENT)
{
pSpecies->setInitialConcentration(getIConc());
pSpecies->setInitialValue(getINumber());
}
if (getStatus() == CModelEntity::ODE || getStatus() == CModelEntity::ASSIGNMENT)
{
pSpecies->setExpression(getExpression());
}
// set initial expression
if (getStatus() != CModelEntity::ASSIGNMENT)
{
pSpecies->setInitialExpression(getInitialExpression());
}
}
bool CModelAdd::addMetabolites(std::string name)
{
bool info = false;
size_t i, imax = mmModel->getMetabolites().size();
for (i = 0; i < imax; ++i)
{
const CMetab* sourceMetab = &mmModel->getMetabolites()[i];
const CCompartment* sourceComp = sourceMetab->getCompartment();
if (!sourceMetab) return info;
if (!sourceComp) return info;
//create new metabolite
std::string newName = sourceMetab->getObjectName() + "_" + name;
CMetab* newMetab = mpModel->createMetabolite(sourceMetab->getObjectName(), nameMap[sourceComp->getObjectName()], sourceMetab->getInitialConcentration());
if (!newMetab) return info;
newMetab->setStatus(sourceMetab->getStatus());
keyMap[sourceMetab->getKey()] = newMetab->getKey();
nameMap[sourceMetab->getObjectName()] = newName;
}
return true;
}
void CQSpeciesDetail::speciesInitialValueLostFocus(UndoSpeciesData *pSData)
{
GET_MODEL_OR_RETURN(pModel);
//find the species of interest and switch to its widget
CMetab *pSpecie = pModel->findMetabByName(pSData->getName());
if (pSpecie != NULL)
{
std::string key = pSpecie->getKey();
mpListView->switchToOtherWidget(C_INVALID_INDEX, key);
}
switch (mFramework)
{
case 0:
mInitialConcentration = pSData->getIConc();
pSData->setIConc(mpEditInitialValue->text().toDouble());
mpEditInitialValue->setText(QString::number(mInitialConcentration, 'g', 10));
break;
case 1:
mInitialNumber = pSData->getINumber();
pSData->setINumber(mpEditInitialValue->text().toDouble());
mpEditInitialValue->setText(QString::number(mInitialNumber, 'g', 10));
break;
}
}
void test000046::test_stoichiometricExpression()
{
CCopasiDataModel* pDataModel = pCOPASIDATAMODEL;
CPPUNIT_ASSERT(pDataModel->importSBMLFromString(MODEL_STRING));
CModel* pModel = pDataModel->getModel();
CPPUNIT_ASSERT(pModel != NULL);
CPPUNIT_ASSERT(pModel->getQuantityUnitEnum() == CModel::mMol);
CPPUNIT_ASSERT(pModel->getVolumeUnitEnum() == CModel::ml);
CPPUNIT_ASSERT(pModel->getTimeUnitEnum() == CModel::s);
CPPUNIT_ASSERT(pModel->getCompartments().size() == 1);
const CCompartment* pCompartment = pModel->getCompartments()[0];
CPPUNIT_ASSERT(pCompartment != NULL);
CPPUNIT_ASSERT(pCompartment->getStatus() == CModelEntity::FIXED);
CPPUNIT_ASSERT(pModel->getMetabolites().size() == 2);
CMetab* pA = pModel->getMetabolites()[0];
CPPUNIT_ASSERT(pA != NULL);
CPPUNIT_ASSERT(pA->getStatus() == CModelEntity::REACTIONS);
const CMetab* pB = pModel->getMetabolites()[1];
CPPUNIT_ASSERT(pB != NULL);
CPPUNIT_ASSERT(pB->getStatus() == CModelEntity::REACTIONS);
CPPUNIT_ASSERT(pModel->getModelValues().size() == 1);
const CModelValue* pModelValue = pModel->getModelValues()[0];
CPPUNIT_ASSERT(pModelValue != NULL);
CPPUNIT_ASSERT(pModelValue->getStatus() == CModelEntity::FIXED);
CPPUNIT_ASSERT(fabs((pModelValue->getInitialValue() - 3.7) / 3.7) < 1e-3);
CPPUNIT_ASSERT(pModel->getReactions().size() == 1);
const CReaction* pReaction1 = pModel->getReactions()[0];
CPPUNIT_ASSERT(pReaction1 != NULL);
CPPUNIT_ASSERT(pReaction1->isReversible() == true);
// check the kinetic law
const CFunction* pKineticFunction = pReaction1->getFunction();
CPPUNIT_ASSERT(pKineticFunction != NULL);
const CMassAction* pMassAction = dynamic_cast<const CMassAction*>(pKineticFunction);
CPPUNIT_ASSERT(pMassAction != NULL);
const CChemEq* pChemEq = &pReaction1->getChemEq();
CPPUNIT_ASSERT(pChemEq != NULL);
CPPUNIT_ASSERT(pChemEq->getCompartmentNumber() == 1);
CPPUNIT_ASSERT(pChemEq->getSubstrates().size() == 1);
const CChemEqElement* pElement = pChemEq->getSubstrates()[0];
CPPUNIT_ASSERT(pElement != NULL);
CPPUNIT_ASSERT(fabs((pElement->getMultiplicity() - 1.85) / 1.85) < 1e-3);
CPPUNIT_ASSERT(pElement->getMetabolite() == pA);
CPPUNIT_ASSERT(pChemEq->getProducts().size() == 1);
pElement = pChemEq->getProducts()[0];
CPPUNIT_ASSERT(pElement != NULL);
CPPUNIT_ASSERT(fabs((pElement->getMultiplicity() - 3.35) / 3.35) / 3.35 < 1e-3);
CPPUNIT_ASSERT(pElement->getMetabolite() == pB);
CPPUNIT_ASSERT(pChemEq->getModifiers().size() == 0);
//CPPUNIT_ASSERT(CCopasiMessage::size() == 5);
CCopasiMessage message = CCopasiMessage::getLastMessage();
CPPUNIT_ASSERT(message.getType() == CCopasiMessage::WARNING);
std::string s = message.getText();
CPPUNIT_ASSERT(!s.empty());
CPPUNIT_ASSERT(s.find(std::string("One or more stoichiometric expressions were evaluated and converted to constants values.")) != std::string::npos);
// the other four messages are libSBML unit warnings I don't care about right
// now.
}
void test000047::test_delay()
{
CCopasiDataModel* pDataModel = pCOPASIDATAMODEL;
CPPUNIT_ASSERT(pDataModel->importSBMLFromString(MODEL_STRING));
CModel* pModel = pDataModel->getModel();
CPPUNIT_ASSERT(pModel != NULL);
CPPUNIT_ASSERT(pModel->getQuantityUnitEnum() == CUnit::mMol);
CPPUNIT_ASSERT(pModel->getVolumeUnitEnum() == CUnit::ml);
CPPUNIT_ASSERT(pModel->getTimeUnitEnum() == CUnit::s);
CPPUNIT_ASSERT(pModel->getCompartments().size() == 1);
const CCompartment* pCompartment = pModel->getCompartments()[0];
CPPUNIT_ASSERT(pCompartment != NULL);
CPPUNIT_ASSERT(pCompartment->getStatus() == CModelEntity::FIXED);
CPPUNIT_ASSERT(pModel->getMetabolites().size() == 2);
const CMetab* pB = pModel->getMetabolites()[1];
CPPUNIT_ASSERT(pB != NULL);
CPPUNIT_ASSERT(pB->getStatus() == CModelEntity::FIXED);
CMetab* pA = pModel->getMetabolites()[0];
CPPUNIT_ASSERT(pA != NULL);
CPPUNIT_ASSERT(pA->getStatus() == CModelEntity::ASSIGNMENT);
const CExpression* pExpr = pA->getExpressionPtr();
CPPUNIT_ASSERT(pExpr != NULL);
const CEvaluationNode* pNode = pExpr->getRoot();
CPPUNIT_ASSERT(pNode != NULL);
const CEvaluationNodeDelay* pDelayNode = dynamic_cast<const CEvaluationNodeDelay*>(pNode);
CPPUNIT_ASSERT(pDelayNode != NULL);
const CEvaluationNodeObject* pObjectNode = dynamic_cast<const CEvaluationNodeObject*>(pDelayNode->getChild());
CPPUNIT_ASSERT(pObjectNode != NULL);
CCopasiObjectName objectCN = pObjectNode->getObjectCN();
CPPUNIT_ASSERT(!objectCN.empty());
std::vector<CCopasiContainer*> listOfContainers;
listOfContainers.push_back(pModel);
const CCopasiObject* pObject = pCOPASIDATAMODEL->ObjectFromName(listOfContainers, objectCN);
CPPUNIT_ASSERT(pObject != NULL);
CPPUNIT_ASSERT(pObject->isReference() == true);
CPPUNIT_ASSERT(pObject->getObjectName() == std::string("Concentration"));
CPPUNIT_ASSERT(pObject->getObjectParent() == pB);
const CEvaluationNodeNumber* pNumberNode = dynamic_cast<const CEvaluationNodeNumber*>(pObjectNode->getSibling());
CPPUNIT_ASSERT(pNumberNode != NULL);
CPPUNIT_ASSERT(((CEvaluationNodeNumber::SubType)CEvaluationNode::subType(pNumberNode->getType())) == CEvaluationNodeNumber::DOUBLE);
CPPUNIT_ASSERT(fabs((pNumberNode->getValue() - 0.5) / 0.5) < 1e-3);
CPPUNIT_ASSERT(pNumberNode->getSibling() == NULL);
CPPUNIT_ASSERT(pModel->getModelValues().size() == 1);
const CModelValue* pModelValue = pModel->getModelValues()[0];
CPPUNIT_ASSERT(pModelValue != NULL);
CPPUNIT_ASSERT(pModelValue->getStatus() == CModelEntity::FIXED);
CPPUNIT_ASSERT(pModel->getReactions().size() == 0);
//CPPUNIT_ASSERT(CCopasiMessage::size() == 2);
CCopasiMessage message = CCopasiMessage::getLastMessage();
CPPUNIT_ASSERT(message.getType() == CCopasiMessage::WARNING);
std::string s = message.getText();
CPPUNIT_ASSERT(!s.empty());
CPPUNIT_ASSERT(s.find(std::string("COPASI does not support time delays. Calculations on this model will most likely lead to unusable results.")) != std::string::npos);
// right now, we don't care about the last message since it is a units
// warning from libSBML
}
void CChemEqElement::setMetabolite(const std::string & key)
{
mMetaboliteKey = key;
CMetab* tmp = dynamic_cast< CMetab * >(CCopasiRootContainer::getKeyFactory()->get(mMetaboliteKey));
if (tmp)
this->setObjectName("ChEqEl_" + tmp->getObjectName());
else
this->setObjectName("ChemEqElement");
}
std::string CMetabNameInterface::getMetaboliteKey(const CModel* model,
const std::string & metabolite,
const std::string & compartment)
{
CMetab * metab = getMetabolite(model, metabolite, compartment);
if (metab)
return metab->getKey();
else
return "";
}
void test000052::test_bug988()
{
CDataModel* pDataModel = pCOPASIDATAMODEL;
CPPUNIT_ASSERT(pDataModel->importSBMLFromString(MODEL_STRING));
CModel* pModel = pDataModel->getModel();
CPPUNIT_ASSERT(pModel != NULL);
CPPUNIT_ASSERT(pModel->getQuantityUnitEnum() == CUnit::mMol);
CPPUNIT_ASSERT(pModel->getVolumeUnitEnum() == CUnit::ml);
CPPUNIT_ASSERT(pModel->getTimeUnitEnum() == CUnit::s);
CPPUNIT_ASSERT(pModel->getCompartments().size() == 1);
const CCompartment* pCompartment = pModel->getCompartments()[0];
CPPUNIT_ASSERT(pCompartment != NULL);
CPPUNIT_ASSERT(pCompartment->getStatus() == CModelEntity::Status::FIXED);
CPPUNIT_ASSERT(pModel->getMetabolites().size() == 1);
CMetab* pA = pModel->getMetabolites()[0];
CPPUNIT_ASSERT(pA != NULL);
CPPUNIT_ASSERT(pA->getStatus() == CModelEntity::Status::ASSIGNMENT);
const CExpression* pExpr = pA->getExpressionPtr();
// check the expression
const CEvaluationNode* pNode = pExpr->getRoot();
CPPUNIT_ASSERT(pNode != NULL);
const CEvaluationNodeChoice* pChoiceNode = dynamic_cast<const CEvaluationNodeChoice*>(pNode);
CPPUNIT_ASSERT(pChoiceNode != NULL);
pNode = dynamic_cast<const CEvaluationNode*>(pChoiceNode->getChild());
CPPUNIT_ASSERT(pNode != NULL);
const CEvaluationNodeLogical* pLogicalNode = dynamic_cast<const CEvaluationNodeLogical*>(pNode);
CPPUNIT_ASSERT(pLogicalNode != NULL);
CPPUNIT_ASSERT((pLogicalNode->subType()) == CEvaluationNode::SubType::LT);
const CEvaluationNodeObject* pObjectNode = dynamic_cast<const CEvaluationNodeObject*>(pLogicalNode->getChild());
CPPUNIT_ASSERT(pObjectNode != NULL);
CCommonName objectCN = pObjectNode->getObjectCN();
CPPUNIT_ASSERT(!objectCN.empty());
CObjectInterface::ContainerList listOfContainers;
listOfContainers.push_back(pModel);
const CDataObject* pObject = CObjectInterface::DataModel(pCOPASIDATAMODEL->getObjectFromCN(listOfContainers, objectCN));
CPPUNIT_ASSERT(pObject != NULL);
CPPUNIT_ASSERT(pObject->hasFlag(CDataObject::Reference) == true);
CPPUNIT_ASSERT(pObject->getObjectName() == std::string("Time"));
CPPUNIT_ASSERT(pObject->getObjectParent() == pModel);
const CEvaluationNodeNumber* pNumberNode = dynamic_cast<const CEvaluationNodeNumber*>(pObjectNode->getSibling());
CPPUNIT_ASSERT(pNumberNode != NULL);
CPPUNIT_ASSERT((pNumberNode->subType()) == CEvaluationNode::SubType::DOUBLE);
CPPUNIT_ASSERT(fabs((pNumberNode->getValue() - 5.0) / 5.0) < 1e-3);
pNumberNode = dynamic_cast<const CEvaluationNodeNumber*>(pLogicalNode->getSibling());
CPPUNIT_ASSERT(pNumberNode != NULL);
CPPUNIT_ASSERT((pNumberNode->subType()) == CEvaluationNode::SubType::DOUBLE);
CPPUNIT_ASSERT(pNumberNode->getValue() < 1e-3);
pNumberNode = dynamic_cast<const CEvaluationNodeNumber*>(pNumberNode->getSibling());
CPPUNIT_ASSERT(pNumberNode != NULL);
CPPUNIT_ASSERT((pNumberNode->subType()) == CEvaluationNode::SubType::DOUBLE);
CPPUNIT_ASSERT(fabs((pNumberNode->getValue() - 10.0) / 10.0) < 1e-3);
CPPUNIT_ASSERT(pModel->getModelValues().size() == 0);
CPPUNIT_ASSERT(pModel->getReactions().size() == 0);
}
void CQSpecieDM::addSpecieRow(UndoSpeciesData *pSpecieData)
{
GET_MODEL_OR_RETURN(pModel);
switchToWidget(CCopasiUndoCommand::SPECIES);
CMetab *species = pSpecieData->restoreObjectIn(pModel);
if (species == NULL)
return;
beginInsertRows(QModelIndex(), 1, 1);
emit notifyGUI(ListViews::METABOLITE, ListViews::ADD, species->getKey());
endInsertRows();
}
void CQSpeciesDetail::addSpecies(UndoSpeciesData *pSData)
{
GET_MODEL_OR_RETURN(pModel);
//reinsert the species
CMetab *pSpecies = pSData->restoreObjectIn(pModel);
if (pSpecies == NULL)
return;
std::string key = pSpecies->getKey();
protectedNotify(ListViews::METABOLITE, ListViews::ADD, key);
mpListView->switchToOtherWidget(C_INVALID_INDEX, key);
}
bool CQSpecieDM::removeRows(QModelIndexList rows, const QModelIndex&)
{
if (rows.isEmpty())
return false;
assert(CCopasiRootContainer::getDatamodelList()->size() > 0);
CCopasiDataModel* pDataModel = (*CCopasiRootContainer::getDatamodelList())[0];
assert(pDataModel != NULL);
CModel * pModel = pDataModel->getModel();
if (pModel == NULL)
return false;
//Build the list of pointers to items to be deleted
//before actually deleting any item.
QList <CMetab *> pSpecies;
QModelIndexList::const_iterator i;
for (i = rows.begin(); i != rows.end(); ++i)
{
if (!isDefaultRow(*i) && pModel->getMetabolites()[(*i).row()])
pSpecies.append(pModel->getMetabolites()[(*i).row()]);
}
QList <CMetab *>::const_iterator j;
for (j = pSpecies.begin(); j != pSpecies.end(); ++j)
{
CMetab * pSpecie = *j;
size_t delRow =
pModel->getMetabolites().CCopasiVector< CMetab >::getIndex(pSpecie);
if (delRow != C_INVALID_INDEX)
{
QMessageBox::StandardButton choice =
CQMessageBox::confirmDelete(NULL, "species",
FROM_UTF8(pSpecie->getObjectName()),
pSpecie->getDeletedObjects());
if (choice == QMessageBox::Ok)
removeRow((int) delRow);
}
}
return true;
}
void CModelMerging::simpleCall(std::vector< std::string > & /* toKey */, std::vector< std::string > & objectKey)
{
if (!mpModel)
{
fatalError();
}
size_t i, j, imax = mpModel->getMetabolites().size();
CMetab * metab;
CMetab * metab1;
CMetab* tmp;
std::string empty = "";
for (i = 0; i < imax; ++i)
{
metab = &mpModel->getMetabolites()[i];
for (j = 0; j < imax; ++j)
{
if (objectKey[i] != "")
{
tmp = &mpModel->getMetabolites()[j];
if (tmp->getKey() == objectKey[i])
{
metab1 = tmp;
}
}
}
if (! mergeMetabolites(metab->getKey(), objectKey[i]))
{
CCopasiMessage(CCopasiMessage::ERROR, MCModelMerging + 2,
metab1->getObjectName().c_str(), metab->getObjectName().c_str());
return;
}
}
for (i = 0; i < imax; ++i)
{
if (objectKey[i] != empty) mpModel->removeMetabolite(objectKey[i] , false);
}
mpModel->compileIfNecessary(NULL);
}
void CQSpeciesDetail::deleteSpecies(UndoSpeciesData *pSData)
{
GET_MODEL_OR_RETURN(pModel);
switchToWidget(CCopasiUndoCommand::SPECIES);
CMetab * pSpecies = dynamic_cast< CMetab * >(pSData->getObject(pModel));
if (pSpecies == NULL) return;
std::string key = pSpecies->getKey();
pModel->removeMetabolite(key);
#undef DELETE
protectedNotify(ListViews::METABOLITE, ListViews::DELETE, key); //mKey);
protectedNotify(ListViews::METABOLITE, ListViews::DELETE, "");//Refresh all as there may be dependencies.
}
void CQSpeciesDetail::speciesTypeChanged(UndoSpeciesData *pSData, int type)
{
GET_MODEL_OR_RETURN(pModel);
//find the species of interest and switch to its widget
CMetab *pSpecie = pModel->findMetabByName(pSData->getName());
if (pSpecie != NULL)
{
std::string key = pSpecie->getKey();
mpListView->switchToOtherWidget(C_INVALID_INDEX, key);
}
//set the species index
mpComboBoxType->setCurrentIndex(mpComboBoxType->findText(FROM_UTF8(CModelEntity::StatusName[type])));
mpMetab->setStatus((CModelEntity::Status)mItemToType[mpComboBoxType->currentIndex()]);
speciesTypeChanged(mpComboBoxType->currentIndex());
}
std::pair< C_FLOAT64, C_FLOAT64 > CEFMTask::getSpeciesChanges(const CFluxMode & fluxMode,
const CMetab & metab) const
{
C_FLOAT64 In = 0.0;
C_FLOAT64 Out = 0.0;
C_FLOAT64 *pIn, *pOut;
CFluxMode::const_iterator itReaction = fluxMode.begin();
CFluxMode::const_iterator endReaction = fluxMode.end();
std::string Key = metab.getKey();
const std::vector< const CReaction * > & ReorderedReactions =
static_cast<CEFMProblem *>(mpProblem)->getReorderedReactions();
for (; itReaction != endReaction; ++itReaction)
{
const CReaction * pReaction = ReorderedReactions[itReaction->first];
if (itReaction->second < 0.0)
{
pIn = &Out;
pOut = &In;
}
else
{
pIn = &In;
pOut = &Out;
}
CCopasiVector < CChemEqElement >::const_iterator it = pReaction->getChemEq().getSubstrates().begin();
CCopasiVector < CChemEqElement >::const_iterator end = pReaction->getChemEq().getSubstrates().end();
for (; it != end; ++it)
{
if ((*it)->getMetaboliteKey() == Key)
{
*pIn += fabs(itReaction->second) * (*it)->getMultiplicity();
break;
}
}
it = pReaction->getChemEq().getProducts().begin();
end = pReaction->getChemEq().getProducts().end();
for (; it != end; ++it)
{
if ((*it)->getMetaboliteKey() == Key)
{
*pOut += fabs(itReaction->second) * (*it)->getMultiplicity();
break;
}
}
}
return std::make_pair(In, Out);
}
bool CQSpecieDM::removeSpecieRows(QModelIndexList rows, const QModelIndex&)
{
if (rows.isEmpty())
return false;
GET_MODEL_OR(pModel, return false);
switchToWidget(CCopasiUndoCommand::SPECIES);
//Build the list of pointers to items to be deleted
//before actually deleting any item.
QList <CMetab *> pSpecies;
QModelIndexList::const_iterator i;
for (i = rows.begin(); i != rows.end(); ++i)
{
if (!isDefaultRow(*i) && &pModel->getMetabolites()[i->row()])
pSpecies.append(&pModel->getMetabolites()[i->row()]);
}
QList <CMetab *>::const_iterator j;
for (j = pSpecies.begin(); j != pSpecies.end(); ++j)
{
CMetab * pSpecie = *j;
size_t delRow =
pModel->getMetabolites().CCopasiVector< CMetab >::getIndex(pSpecie);
if (delRow == C_INVALID_INDEX)
continue;
QMessageBox::StandardButton choice =
CQMessageBox::confirmDelete(NULL, "species",
FROM_UTF8(pSpecie->getObjectName()),
pSpecie->getDeletedObjects());
if (choice == QMessageBox::Ok)
removeRow((int) delRow);
}
return true;
}
bool
CMetabNameInterface::doesExist(const CModel* model,
const std::string & metabolite,
const std::string & compartment)
{
if (model == NULL)
return false;
CDataContainer::objectMap::range Range = model->getMetabolites().getObjects().equal_range(metabolite);
CMetab * pSpecies = NULL;
for (; Range.first != Range.second; ++Range.first)
if ((pSpecies = dynamic_cast< CMetab * >(*Range.first)) != NULL)
{
if (compartment.empty() ||
pSpecies->getCompartment()->getObjectName() == compartment) return true;
}
return false;
}
void UndoDependentData::createDependentObjects(CModel *pModel, QList<UndoSpeciesData *> *pSpeciesData)
{
if (pModel == NULL || pSpeciesData == NULL || pSpeciesData->empty())
return;
//reaction may further has dependencies, these must be taken care of
QList <UndoSpeciesData *>::const_iterator rs;
for (rs = pSpeciesData->begin(); rs != pSpeciesData->end(); ++rs)
{
UndoSpeciesData * data = *rs;
CMetab* pSpecies = data->createObjectIn(pModel);
if (pSpecies == NULL)
continue;
updateGUI(ListViews::METABOLITE, ListViews::ADD, pSpecies->getKey());
}
}
void CQUpdatesWidget::loadObjectsTable(CModel* pModel)
{
if (!pModel) return;
mpTableObj->setColumnCount(5);
mpTableObj->setRowCount(0);
mpTableObj->setHorizontalHeaderItem(0, new QTableWidgetItem("User order"));
mpTableObj->setHorizontalHeaderItem(1, new QTableWidgetItem("status"));
mpTableObj->setHorizontalHeaderItem(2, new QTableWidgetItem(""));
mpTableObj->setHorizontalHeaderItem(3, new QTableWidgetItem("Reduced system"));
mpTableObj->setHorizontalHeaderItem(4, new QTableWidgetItem("status"));
size_t i, imax;
//metabolites
imax = pModel->getMetabolites().size();
if ((int) imax > mpTableObj->rowCount()) mpTableObj->setRowCount((int) imax);
for (i = 0; i < imax; ++i)
{
mpTableObj->setVerticalHeaderItem((int) i, new QTableWidgetItem(QString::number(i)));
CMetab* pM = pModel->getMetabolites()[i];
QColor c(100, 100, 100);
if (pM->getStatus() == CModelEntity::FIXED) c = QColor(150, 150, 150);
if (pM->getStatus() == CModelEntity::ASSIGNMENT) c = QColor(250, 150, 250);
if (pM->getStatus() == CModelEntity::REACTIONS) c = QColor(250, 250, 200);
if (pM->getStatus() == CModelEntity::ODE) c = QColor(150, 250, 250);
if (pM->getStatus() == CModelEntity::TIME) c = QColor(250, 150, 150);
mpTableObj->setItem((int) i, 0, new QTableWidgetItem(FROM_UTF8(pM->getObjectName())));
//mpTableObj->setText(i, 0, FROM_UTF8(pM->getObjectName()));
std::string tmpString = CModelEntity::StatusName[pM->getStatus()];
if (pM->isUsed())
tmpString += " (Used = true, ";
else
tmpString += " (Used = false, ";
mpTableObj->setItem((int) i, 1, new QTableWidgetItem(FROM_UTF8(tmpString)));
//mpTableObj->setText(i, 1, FROM_UTF8(tmpString));
}
mpTableObj->resizeColumnToContents(0);
mpTableObj->resizeColumnToContents(1);
mpTableObj->setColumnWidth(2, 10);
//metabolitesX
imax = pModel->getMetabolitesX().size();
if ((int) imax > mpTableObj->rowCount()) mpTableObj->setRowCount((int) imax);
for (i = 0; i < imax; ++i)
{
CMetab* pM = pModel->getMetabolitesX()[i];
QColor c(100, 100, 100);
if (pM->getStatus() == CModelEntity::FIXED) c = QColor(150, 150, 150);
if (pM->getStatus() == CModelEntity::ASSIGNMENT) c = QColor(250, 150, 250);
if (pM->getStatus() == CModelEntity::REACTIONS) c = QColor(250, 250, 200);
if (pM->getStatus() == CModelEntity::ODE) c = QColor(150, 250, 250);
if (pM->getStatus() == CModelEntity::TIME) c = QColor(250, 150, 150);
mpTableObj->setItem((int) i, 3, new QTableWidgetItem(FROM_UTF8(pM->getObjectName())));
//mpTableObj->setText(i, 3, FROM_UTF8(pM->getObjectName()));
std::string tmpString = CModelEntity::StatusName[pM->getStatus()];
if (pM->isUsed())
tmpString += " (Used = true, ";
else
tmpString += " (Used = false, ";
mpTableObj->setItem((int) i, 4, new QTableWidgetItem(FROM_UTF8(tmpString)));
}
mpTableObj->resizeColumnToContents(3);
mpTableObj->resizeColumnToContents(4);
//state
const CStateTemplate & st = pModel->getStateTemplate();
imax = st.size();
mpTableState->setRowCount(0);
mpTableState->setRowCount((int)(imax + 1));
mpTableState->setColumnCount(5);
mpTableState->setHorizontalHeaderItem(0, new QTableWidgetItem("Name"));
mpTableState->setHorizontalHeaderItem(1, new QTableWidgetItem("status"));
mpTableState->setHorizontalHeaderItem(2, new QTableWidgetItem(""));
mpTableState->setHorizontalHeaderItem(3, new QTableWidgetItem("ATol(1)"));
mpTableState->setHorizontalHeaderItem(4, new QTableWidgetItem("SS criterion(1)"));
for (i = 0; i < imax; ++i)
{
mpTableState->setVerticalHeaderItem((int) i, new QTableWidgetItem(QString::number(i)));
CModelEntity* pME = *(st.getEntities() + i);
//first column
QColor c(100, 100, 100);
if (dynamic_cast<CModel*>(pME)) c = QColor(250, 100, 100);
if (dynamic_cast<CMetab*>(pME)) c = QColor(250, 250, 150);
if (dynamic_cast<CCompartment*>(pME)) c = QColor(100, 250, 100);
if (dynamic_cast<CModelValue*>(pME)) c = QColor(100, 100, 250);
mpTableState->setItem((int) i, 0, new QTableWidgetItem(FROM_UTF8(pME->getObjectDisplayName())));
// mpTableState->setText(i, 0,FROM_UTF8(pME->getObjectDisplayName()));
//second column
std::string tmpString = CModelEntity::StatusName[pME->getStatus()];
if (pME->isUsed())
tmpString += " (Used = true, ";
else
tmpString += " (Used = false, ";
c = QColor(100, 100, 100);
if (pME->getStatus() == CModelEntity::FIXED) c = QColor(150, 150, 150);
if (pME->getStatus() == CModelEntity::ASSIGNMENT) c = QColor(250, 150, 250);
if (pME->getStatus() == CModelEntity::REACTIONS) c = QColor(250, 250, 200);
if (pME->getStatus() == CModelEntity::ODE) c = QColor(150, 250, 250);
if (pME->getStatus() == CModelEntity::TIME) c = QColor(250, 150, 150);
mpTableState->setItem((int) i, 1, new QTableWidgetItem(FROM_UTF8(tmpString)));
//mpTableState->setText(i, 1, FROM_UTF8(tmpString));
}
QColor c(200, 250, 250);
for (i = st.beginIndependent() - st.getEntities(); i < (size_t)(st.endIndependent() - st.getEntities()); ++i)
mpTableState->setItem((int) i, 2, new QTableWidgetItem(""));
c = QColor(250, 200, 250);
for (i = st.beginDependent() - st.getEntities(); i < (size_t)(st.endDependent() - st.getEntities()); ++i)
mpTableState->setItem((int) i, 2, new QTableWidgetItem(""));
c = QColor(200, 200, 200);
for (i = st.beginFixed() - st.getEntities(); i < (size_t)(st.endFixed() - st.getEntities()); ++i)
mpTableState->setItem((int) i, 2, new QTableWidgetItem(""));
int tmpint = st.beginIndependent() - st.getEntities();
mpTableState->setItem(tmpint, 2, new QTableWidgetItem("beginIndependent "));
tmpint = st.endIndependent() - st.getEntities();
mpTableState->setItem(tmpint, 2, new QTableWidgetItem(mpTableState->item(tmpint, 2)->text() + "endIndependent "));
tmpint = st.beginDependent() - st.getEntities();
mpTableState->setItem(tmpint, 2, new QTableWidgetItem(mpTableState->item(tmpint, 2)->text() + "beginDependent "));
tmpint = st.endDependent() - st.getEntities();
mpTableState->setItem(tmpint, 2, new QTableWidgetItem(mpTableState->item(tmpint, 2)->text() + "endDependent "));
tmpint = st.beginFixed() - st.getEntities();
mpTableState->setItem(tmpint, 2, new QTableWidgetItem(mpTableState->item(tmpint, 2)->text() + "beginFixed "));
tmpint = st.endFixed() - st.getEntities();
mpTableState->setItem(tmpint, 2, new QTableWidgetItem("endFixed "));
//add absolute Tolerances to table
CVector< C_FLOAT64 > atolv = pModel->initializeAtolVector(1, false);
tmpint = st.beginIndependent() - st.getEntities();
for (i = 0; i < atolv.size(); ++i)
{
mpTableState->setItem((int) i + tmpint, 3, new QTableWidgetItem(QString::number(atolv[i])));
CModelEntity* pME = *(st.getEntities() + i + 1);
C_FLOAT64 tmp = std::min(atolv[i], std::max(100.0 * std::numeric_limits< C_FLOAT64 >::min(), fabs(pME->getInitialValue())));
mpTableState->setItem((int) i + tmpint, 4, new QTableWidgetItem(QString::number(tmp)));
}
mpTableState->resizeColumnToContents(0);
mpTableState->resizeColumnToContents(1);
mpTableState->resizeColumnToContents(2);
mpTableState->resizeColumnToContents(3);
mpTableState->resizeColumnToContents(4);
}
std::string
CMetabNameInterface::createUniqueDisplayName(const CMetab & metab, const bool & quoted)
{
return createUniqueDisplayName(metab.getObjectName(), metab.getCompartment()->getObjectName(), quoted);
}
std::string
CMetabNameInterface::getDisplayName(const CModel* model, const CMetab & metab, const bool & quoted)
{
return getDisplayName(model, metab.getObjectName(), metab.getCompartment()->getObjectName(), quoted);
}
void DataModelGUI::buildChangedObjects()
{
assert(CCopasiRootContainer::getDatamodelList()->size() > 0);
CModel * pModel = (*CCopasiRootContainer::getDatamodelList())[0]->getModel();
pModel->compileIfNecessary(NULL);
mChangedObjects.clear();
CModelEntity ** ppEntity = pModel->getStateTemplate().getEntities();
CModelEntity ** ppEntityEnd = pModel->getStateTemplate().endFixed();
CMetab * pMetab;
std::set< const CCopasiObject * > Objects;
// The objects which are changed are all initial values of of all model entities including
// fixed and unused once. Additionally, all kinetic parameters are possibly changed.
// This is basically all the parameters in the parameter overview whose value is editable.
// :TODO: Theoretically, it is possible that also task parameters influence the initial
// state of a model but that is currently not handled.
for (; ppEntity != ppEntityEnd; ++ppEntity)
{
// If we have an initial expression we have no initial values
if ((*ppEntity)->getInitialExpression() != "" ||
(*ppEntity)->getStatus() == CModelEntity::ASSIGNMENT)
continue;
// Metabolites have two initial values
if (mFramework == 0 &&
(pMetab = dynamic_cast< CMetab * >(*ppEntity)) != NULL)
{
// The concentration is assumed to be fix accept when this would lead to circular dependencies,
// for the parent's compartment's initial volume.
if (pMetab->isInitialConcentrationChangeAllowed() &&
!isnan(pMetab->getInitialConcentration()))
mChangedObjects.insert(pMetab->getInitialConcentrationReference());
else
mChangedObjects.insert(pMetab->getInitialValueReference());
}
else
mChangedObjects.insert((*ppEntity)->getInitialValueReference());
}
// The reaction parameters
CCopasiVector< CReaction >::const_iterator itReaction = pModel->getReactions().begin();
CCopasiVector< CReaction >::const_iterator endReaction = pModel->getReactions().end();
size_t i, imax;
for (; itReaction != endReaction; ++itReaction)
{
const CCopasiParameterGroup & Group = (*itReaction)->getParameters();
for (i = 0, imax = Group.size(); i < imax; i++)
mChangedObjects.insert(static_cast< const CCopasiObject * >(Group.getParameter(i)->getObject(CCopasiObjectName("Reference=Value"))));
}
// Fix for Issue 1170: We need to add elements of the stoichiometry, reduced stoichiometry,
// and link matrices.
const CArrayAnnotation * pMatrix = NULL;
pMatrix = dynamic_cast<const CArrayAnnotation *>(pModel->getObject(std::string("Array=Stoichiometry(ann)")));
if (pMatrix != NULL)
pMatrix->appendElementReferences(mChangedObjects);
pMatrix = dynamic_cast<const CArrayAnnotation *>(pModel->getObject(std::string("Array=Reduced stoichiometry(ann)")));
if (pMatrix != NULL)
pMatrix->appendElementReferences(mChangedObjects);
pMatrix = dynamic_cast<const CArrayAnnotation *>(pModel->getObject(std::string("Array=Link matrix(ann)")));
if (pMatrix != NULL)
pMatrix->appendElementReferences(mChangedObjects);
try
{
mUpdateVector = pModel->buildInitialRefreshSequence(mChangedObjects);
}
catch (...)
{
QString Message = "Error while updating the initial values!\n\n";
Message += FROM_UTF8(CCopasiMessage::getLastMessage().getText());
CQMessageBox::critical(NULL, QString("COPASI Error"), Message,
QMessageBox::Ok, QMessageBox::Ok);
CCopasiMessage::clearDeque();
mUpdateVector.clear();
return;
}
}
void CModelExpansion::duplicateMetab(const CMetab* source, const std::string & index, const SetOfModelElements & sourceSet, ElementsMap & emap)
{
//if the source object has already been duplicated: do nothing
if (emap.exists(source))
return;
//is the containing compartment also duplicated?
const CCompartment* sourceParent = source->getCompartment();
const CCompartment * parent = NULL;
bool nameflag;
if (!sourceSet.contains(sourceParent))
{
parent = sourceParent; //use the original parent compartment
nameflag = true; //metab needs renaming
}
else //use a copy of the parent compartment
{
nameflag = false; //no renaming necessary (since the copy is in a different compartment)
//create copy if it does not exist
if (!emap.exists(sourceParent))
{
duplicateCompartment(sourceParent, index, sourceSet, emap);
}
parent = dynamic_cast<CCompartment *>(emap.getDuplicatePtr(sourceParent));
}
//try creating the object until we find a name that is not yet used
CMetab* newObj;
std::ostringstream infix;
do
{
std::ostringstream name;
name << source->getObjectName() << infix.str();
if (nameflag)
name << index;
newObj = mpModel->createMetabolite(name.str(), parent->getObjectName(), source->getInitialConcentration(), source->getStatus());
infix << "_";
}
while (!newObj);
//add duplicated object to the map
emap.add(source, newObj);
//expression (for assignment or ODE)
newObj->setExpression(source->getExpression());
updateExpression(newObj->getExpressionPtr(), index, sourceSet, emap);
//initial expression
newObj->setInitialExpression(source->getInitialExpression());
updateExpression(newObj->getInitialExpressionPtr(), index, sourceSet, emap);
newObj->setNotes(source->getNotes());
newObj->setMiriamAnnotation(source->getMiriamAnnotation(), newObj->getKey(), source->getKey());
}
bool CODEExporterC::preprocess(const CModel* copasiModel)
{
size_t n[3] = {0, 0, 0};
size_t n_c[3] = {0, 0, 0};
size_t i, j;
size_t dependent;
setReservedNames();
NameMap[timeKey] = translateTimeVariableName();
const CCopasiVector< CMetab > & metabs = copasiModel->getMetabolitesX();
size_t metabs_size = metabs.size();
for (i = 0; i < metabs_size; i++)
{
CMetab * metab = metabs[i];
//if (metab->isUsed())
{
std::string smname;
std::string name;
dependent = metab->isDependent();
smname = setExportName(metab->getStatus(), n, dependent);
name = setConcentrationName(metab->getStatus(), n_c, dependent);
NameMap[metab->getKey()] = name;
std::ostringstream smKey;
smKey << "sm_" << metab->getKey();
NameMap[smKey.str()] = smname;
if ((metab->getStatus() == CModelEntity::REACTIONS && !metab->isDependent()) || metab->getStatus() == CModelEntity::ODE)
{
std::ostringstream odeKey;
odeKey << "ode_" << metab->getKey();
NameMap[odeKey.str()] = setODEName(smname);
}
}
}
size_t comps_size = copasiModel->getCompartments().size();
const CCopasiVector< CCompartment > & comps = copasiModel->getCompartments();
for (i = 0; i < comps_size; i++)
{
CCompartment * comp = comps[i];
std::string name;
dependent = 0;
name = setExportName(comp->getStatus(), n, dependent);
NameMap[comp->getKey()] = name;
if (comp->getStatus() == CModelEntity::ODE)
{
std::ostringstream odeKey;
odeKey << "ode_" << comp->getKey();
NameMap[odeKey.str()] = setODEName(name);
}
}
size_t modvals_size = copasiModel->getModelValues().size();
const CCopasiVector< CModelValue > & modvals = copasiModel->getModelValues();
for (i = 0; i < modvals_size; i++)
{
CModelValue* modval = modvals[i];
std::string name = setExportName(modval->getStatus(), n, 0);
NameMap[modval->getKey()] = name;
if (modval->getStatus() == CModelEntity::ODE)
{
std::ostringstream odeKey;
odeKey << "ode_" << modval->getKey();
NameMap[odeKey.str()] = setODEName(name);
}
}
size_t reacs_size = copasiModel->getReactions().size();
const CCopasiVector< CReaction > & reacs = copasiModel->getReactions();
std::set<std::string> tmpset;
for (i = 0; i < reacs_size; ++i)
{
size_t params_size;
params_size = reacs[i]->getParameters().size();
for (j = 0; j < params_size; ++j)
{
if (!reacs[i]->isLocalParameter(reacs[i]->getParameters().getParameter(j)->getObjectName()))
continue;
std::ostringstream name;
name << "p[" << n[0] << "]";
n[0] ++;
NameMap[reacs[i]->getParameters().getParameter(j)->getKey()] = name.str();
}
const CFunction* func = reacs[i]->getFunction();
std::string name = func->getObjectName();
if (func->getRoot())
setExportNameOfFunction(func->getRoot(), tmpset);
if (func->getType() != CEvaluationTree::MassAction)
if (tmpset.find(name) == tmpset.end())
{
NameMap[func->getKey()] = translateObjectName(name);
tmpset.insert(name);
}
}
return true;
}
int main()
{
// initialize the backend library
// since we are not interested in the arguments
// that are passed to main, we pass 0 and NULL to
// init
CCopasiRootContainer::init(0, NULL);
assert(CCopasiRootContainer::getRoot() != NULL);
// create a new datamodel
CCopasiDataModel* pDataModel = CCopasiRootContainer::addDatamodel();
assert(CCopasiRootContainer::getDatamodelList()->size() == 1);
// get the model from the datamodel
CModel* pModel = pDataModel->getModel();
assert(pModel != NULL);
// set the units for the model
// we want seconds as the time unit
// microliter as the volume units
// and nanomole as the substance units
pModel->setTimeUnit(CModel::s);
pModel->setVolumeUnit(CModel::microl);
pModel->setQuantityUnit(CModel::nMol);
// we have to keep a set of all the initial values that are changed during
// the model building process
// They are needed after the model has been built to make sure all initial
// values are set to the correct initial value
std::set<const CCopasiObject*> changedObjects;
// create a compartment with the name cell and an initial volume of 5.0
// microliter
CCompartment* pCompartment = pModel->createCompartment("cell", 5.0);
const CCopasiObject* pObject = pCompartment->getValueReference();
assert(pObject != NULL);
changedObjects.insert(pObject);
assert(pCompartment != NULL);
assert(pModel->getCompartments().size() == 1);
// create a new metabolite with the name S and an inital
// concentration of 10 nanomol
// the metabolite belongs to the compartment we created and is is to be
// fixed
CMetab* pS = pModel->createMetabolite("S", pCompartment->getObjectName(), 10.0, CMetab::FIXED);
pObject = pS->getInitialConcentrationReference();
assert(pObject != NULL);
changedObjects.insert(pObject);
assert(pCompartment != NULL);
assert(pS != NULL);
assert(pModel->getMetabolites().size() == 1);
// create a second metabolite called P with an initial
// concentration of 0. This metabolite is to be changed by reactions
CMetab* pP = pModel->createMetabolite("P", pCompartment->getObjectName(), 0.0, CMetab::REACTIONS);
assert(pP != NULL);
pObject = pP->getInitialConcentrationReference();
assert(pObject != NULL);
changedObjects.insert(pObject);
assert(pModel->getMetabolites().size() == 2);
// now we create a reaction
CReaction* pReaction = pModel->createReaction("reaction");
assert(pReaction != NULL);
assert(pModel->getReactions().size() == 1);
// reaction converts S to P
// we can set these on the chemical equation of the reaction
CChemEq* pChemEq = &pReaction->getChemEq();
// S is a substrate with stoichiometry 1
pChemEq->addMetabolite(pS->getKey(), 1.0, CChemEq::SUBSTRATE);
// P is a product with stoichiometry 1
pChemEq->addMetabolite(pP->getKey(), 1.0, CChemEq::PRODUCT);
assert(pChemEq->getSubstrates().size() == 1);
assert(pChemEq->getProducts().size() == 1);
// this reaction is to be irreversible
pReaction->setReversible(false);
assert(pReaction->isReversible() == false);
CModelValue* pMV = pModel->createModelValue("K", 42.0);
// set the status to FIXED
pMV->setStatus(CModelValue::FIXED);
assert(pMV != NULL);
pObject = pMV->getInitialValueReference();
assert(pObject != NULL);
changedObjects.insert(pObject);
assert(pModel->getModelValues().size() == 1);
// now we ned to set a kinetic law on the reaction
// for this we create a user defined function
CFunctionDB* pFunDB = CCopasiRootContainer::getFunctionList();
assert(pFunDB != NULL);
CKinFunction* pFunction = new CKinFunction("My Rate Law");
pFunDB->add(pFunction, true);
CFunction* pRateLaw = dynamic_cast<CFunction*>(pFunDB->findFunction("My Rate Law"));
assert(pRateLaw != NULL);
// now we create the formula for the function and set it on the function
std::string formula = "(1-0.4/(EXPONENTIALE^(temp-37)))*0.00001448471257*1.4^(temp-37)*substrate";
bool result = pFunction->setInfix(formula);
assert(result == true);
// make the function irreversible
pFunction->setReversible(TriFalse);
// the formula string should have been parsed now
// and COPASI should have determined that the formula string contained 2 parameters (temp and substrate)
CFunctionParameters& variables = pFunction->getVariables();
// per default the usage of those parameters will be set to VARIABLE
size_t index = pFunction->getVariableIndex("temp");
assert(index != C_INVALID_INDEX);
CFunctionParameter* pParam = variables[index];
assert(pParam->getUsage() == CFunctionParameter::VARIABLE);
// This is correct for temp, but substrate should get the usage SUBSTRATE in order
// for us to use the function with the reaction created above
// So we need to set the usage for "substrate" manually
index = pFunction->getVariableIndex("substrate");
assert(index != C_INVALID_INDEX);
pParam = variables[index];
pParam->setUsage(CFunctionParameter::SUBSTRATE);
// set the rate law for the reaction
pReaction->setFunction(pFunction);
assert(pReaction->getFunction() != NULL);
// COPASI also needs to know what object it has to assocuiate with the individual function parameters
// In our case we need to tell COPASI that substrate is to be replaced by the substrate of the reaction
// and temp is to be replaced by the global parameter K
pReaction->setParameterMapping("substrate", pS->getKey());
pReaction->setParameterMapping("temp", pMV->getKey());
// finally compile the model
// compile needs to be done before updating all initial values for
// the model with the refresh sequence
pModel->compileIfNecessary(NULL);
// now that we are done building the model, we have to make sure all
// initial values are updated according to their dependencies
std::vector<Refresh*> refreshes = pModel->buildInitialRefreshSequence(changedObjects);
std::vector<Refresh*>::iterator it2 = refreshes.begin(), endit2 = refreshes.end();
while (it2 != endit2)
{
// call each refresh
(**it2)();
++it2;
}
// save the model to a COPASI file
// we save to a file named example1.cps, we don't want a progress report
// and we want to overwrite any existing file with the same name
// Default tasks are automatically generated and will always appear in cps
// file unless they are explicitley deleted before saving.
pDataModel->saveModel("example7.cps", NULL, true);
// export the model to an SBML file
// we save to a file named example1.xml, we want to overwrite any
// existing file with the same name and we want SBML L2V3
pDataModel->exportSBML("example7.xml", true, 2, 3);
// destroy the root container once we are done
CCopasiRootContainer::destroy();
}
void test000027::test_hasOnlySubstanceUnits()
{
CCopasiDataModel* pDataModel = pCOPASIDATAMODEL;
CPPUNIT_ASSERT(pDataModel->importSBMLFromString(MODEL_STRING));
CModel* pModel = pDataModel->getModel();
CPPUNIT_ASSERT(pModel != NULL);
CPPUNIT_ASSERT(pModel->getQuantityUnitEnum() == CUnit::mMol);
CPPUNIT_ASSERT(pModel->getVolumeUnitEnum() == CUnit::ml);
CPPUNIT_ASSERT(pModel->getTimeUnitEnum() == CUnit::s);
CPPUNIT_ASSERT(pModel->getCompartments().size() == 1);
const CCompartment* pCompartment = pModel->getCompartments()[0];
CPPUNIT_ASSERT(pCompartment != NULL);
CPPUNIT_ASSERT(pCompartment->getStatus() == CModelEntity::FIXED);
CPPUNIT_ASSERT(pModel->getMetabolites().size() == 2);
CMetab* pA = pModel->getMetabolites()[0];
CPPUNIT_ASSERT(pA != NULL);
CPPUNIT_ASSERT(pA->getStatus() == CModelEntity::REACTIONS);
const CMetab* pB = pModel->getMetabolites()[1];
CPPUNIT_ASSERT(pB != NULL);
CPPUNIT_ASSERT(pB->getStatus() == CModelEntity::REACTIONS);
CPPUNIT_ASSERT(pModel->getModelValues().size() == 2);
// check the kinetic law
const CModelValue* pFactor = pModel->getModelValues()[1];
CPPUNIT_ASSERT(pFactor != NULL);
CPPUNIT_ASSERT(pFactor->getStatus() == CModelEntity::FIXED);
CPPUNIT_ASSERT(fabs((pFactor->getInitialValue() - pModel->getQuantity2NumberFactor()) / pModel->getQuantity2NumberFactor()) < 1e-3);
const CModelValue* pModelValue = pModel->getModelValues()[0];
CPPUNIT_ASSERT(pModelValue != NULL);
CPPUNIT_ASSERT(pModelValue->getStatus() == CModelEntity::ASSIGNMENT);
const CExpression* pExpr = pModelValue->getExpressionPtr();
// check the expression
const CEvaluationNode* pNode = pExpr->getRoot();
CPPUNIT_ASSERT(pNode != NULL);
const CEvaluationNodeObject* pObjectNode = dynamic_cast<const CEvaluationNodeObject*>(pNode);
CPPUNIT_ASSERT(pObjectNode != NULL);
CCopasiObjectName objectCN = pObjectNode->getObjectCN();
CPPUNIT_ASSERT(!objectCN.empty());
CObjectInterface::ContainerList listOfContainers;
listOfContainers.push_back(pModel);
const CCopasiObject* pObject = CObjectInterface::DataModel(pCOPASIDATAMODEL->getObjectFromCN(listOfContainers, objectCN));
CPPUNIT_ASSERT(pObject != NULL);
CPPUNIT_ASSERT(pObject->isReference() == true);
CPPUNIT_ASSERT(pObject->getObjectName() == std::string("ParticleNumber"));
CPPUNIT_ASSERT(pObject->getObjectParent() == pA);
CPPUNIT_ASSERT(pModel->getReactions().size() == 2);
const CReaction* pReaction1 = pModel->getReactions()[0];
CPPUNIT_ASSERT(pReaction1 != NULL);
CPPUNIT_ASSERT(pReaction1->isReversible() == false);
const CFunction* pKineticFunction = pReaction1->getFunction();
CPPUNIT_ASSERT(pKineticFunction != NULL);
const CMassAction* pMassAction = dynamic_cast<const CMassAction*>(pKineticFunction);
//FTB: this no longer is recognized as mass action reaction because of the
// special case of a species with hOSU
CPPUNIT_ASSERT(pMassAction == NULL);
const CChemEq* pChemEq = &pReaction1->getChemEq();
CPPUNIT_ASSERT(pChemEq != NULL);
CPPUNIT_ASSERT(pChemEq->getCompartmentNumber() == 1);
CPPUNIT_ASSERT(pChemEq->getSubstrates().size() == 1);
const CChemEqElement* pElement = pChemEq->getSubstrates()[0];
CPPUNIT_ASSERT(pElement != NULL);
CPPUNIT_ASSERT(fabs(pElement->getMultiplicity() - 1.0) < 1e-3);
CPPUNIT_ASSERT(pElement->getMetabolite() == pA);
CPPUNIT_ASSERT(pChemEq->getProducts().size() == 0);
CPPUNIT_ASSERT(pChemEq->getModifiers().size() == 0);
const CReaction* pReaction2 = pModel->getReactions()[1];
CPPUNIT_ASSERT(pReaction2 != NULL);
CPPUNIT_ASSERT(pReaction2->isReversible() == false);
// check the kinetic law
pKineticFunction = pReaction2->getFunction();
CPPUNIT_ASSERT(pKineticFunction != NULL);
CPPUNIT_ASSERT(pKineticFunction->getObjectName() == std::string("Henri-Michaelis-Menten (irreversible)"));
// check the function parameters one should be the reference to the substrate
pChemEq = &pReaction2->getChemEq();
CPPUNIT_ASSERT(pChemEq != NULL);
CPPUNIT_ASSERT(pChemEq->getCompartmentNumber() == 1);
CPPUNIT_ASSERT(pChemEq->getSubstrates().size() == 1);
pElement = pChemEq->getSubstrates()[0];
CPPUNIT_ASSERT(pElement != NULL);
CPPUNIT_ASSERT(fabs(pElement->getMultiplicity() - 1.0) < 1e-3);
CPPUNIT_ASSERT(pElement->getMetabolite() == pA);
CPPUNIT_ASSERT(pChemEq->getProducts().size() == 1);
pElement = pChemEq->getProducts()[0];
CPPUNIT_ASSERT(pElement != NULL);
CPPUNIT_ASSERT(fabs(pElement->getMultiplicity() - 1.0) < 1e-3);
CPPUNIT_ASSERT(pElement->getMetabolite() == pB);
CPPUNIT_ASSERT(pChemEq->getModifiers().size() == 0);
const std::vector<std::vector<std::string> > parameterMappings = pReaction2->getParameterMappings();
CPPUNIT_ASSERT(parameterMappings.size() == 3);
CPPUNIT_ASSERT(parameterMappings[0].size() == 1);
const std::string parameterKey = parameterMappings[0][0];
CPPUNIT_ASSERT(parameterKey == pA->getKey());
}
int main(int argc, char** argv)
{
// initialize the backend library
CCopasiRootContainer::init(argc, argv);
assert(CCopasiRootContainer::getRoot() != NULL);
// create a new datamodel
CCopasiDataModel* pDataModel = CCopasiRootContainer::addDatamodel();
assert(CCopasiRootContainer::getDatamodelList()->size() == 1);
// the only argument to the main routine should be the name of an SBML file
if (argc == 2)
{
std::string filename = argv[1];
try
{
// load the model without progress report
pDataModel->importSBML(filename, NULL);
}
catch (...)
{
std::cerr << "Error while importing the model from file named \"" << filename << "\"." << std::endl;
CCopasiRootContainer::destroy();
return 1;
}
CModel* pModel = pDataModel->getModel();
assert(pModel != NULL);
// create a report with the correct filename and all the species against
// time.
CReportDefinitionVector* pReports = pDataModel->getReportDefinitionList();
// create a new report definition object
CReportDefinition* pReport = pReports->createReportDefinition("Report", "Output for timecourse");
// set the task type for the report definition to timecourse
pReport->setTaskType(CTaskEnum::timeCourse);
// we don't want a table
pReport->setIsTable(false);
// the entries in the output should be seperated by a ", "
pReport->setSeparator(", ");
// we need a handle to the header and the body
// the header will display the ids of the metabolites and "time" for
// the first column
// the body will contain the actual timecourse data
std::vector<CRegisteredObjectName>* pHeader = pReport->getHeaderAddr();
std::vector<CRegisteredObjectName>* pBody = pReport->getBodyAddr();
pBody->push_back(CCopasiObjectName(pDataModel->getModel()->getCN() + ",Reference=Time"));
pBody->push_back(CRegisteredObjectName(pReport->getSeparator().getCN()));
pHeader->push_back(CCopasiStaticString("time").getCN());
pHeader->push_back(pReport->getSeparator().getCN());
size_t i, iMax = pModel->getMetabolites().size();
for (i = 0; i < iMax; ++i)
{
CMetab* pMetab = &pModel->getMetabolites()[i];
assert(pMetab != NULL);
// we don't want output for FIXED metabolites right now
if (pMetab->getStatus() != CModelEntity::FIXED)
{
// we want the concentration oin the output
// alternatively, we could use "Reference=Amount" to get the
// particle number
pBody->push_back(pMetab->getObject(CCopasiObjectName("Reference=Concentration"))->getCN());
// after each entry, we need a seperator
pBody->push_back(pReport->getSeparator().getCN());
// add the corresponding id to the header
pHeader->push_back(CCopasiStaticString(pMetab->getSBMLId()).getCN());
// and a seperator
pHeader->push_back(pReport->getSeparator().getCN());
}
}
if (iMax > 0)
{
// delete the last separator
// since we don't need one after the last element on each line
if ((*pBody->rbegin()) == pReport->getSeparator().getCN())
{
pBody->erase(--pBody->end());
}
if ((*pHeader->rbegin()) == pReport->getSeparator().getCN())
{
pHeader->erase(--pHeader->end());
}
}
// get the task list
CCopasiVectorN< CCopasiTask > & TaskList = * pDataModel->getTaskList();
// get the trajectory task object
CTrajectoryTask* pTrajectoryTask = dynamic_cast<CTrajectoryTask*>(&TaskList["Time-Course"]);
// if there isn't one
if (pTrajectoryTask == NULL)
{
// remove any existing trajectory task just to be sure since in
// theory only the cast might have failed above
TaskList.remove("Time-Course");
// create a new one
pTrajectoryTask = new CTrajectoryTask(& TaskList);
// add the new time course task to the task list
TaskList.add(pTrajectoryTask, true);
}
// run a deterministic time course
pTrajectoryTask->setMethodType(CTaskEnum::deterministic);
// Activate the task so that it will be run when the model is saved
// and passed to CopasiSE
pTrajectoryTask->setScheduled(true);
// set the report for the task
pTrajectoryTask->getReport().setReportDefinition(pReport);
// set the output filename
pTrajectoryTask->getReport().setTarget("example3.txt");
// don't append output if the file exists, but overwrite the file
pTrajectoryTask->getReport().setAppend(false);
// get the problem for the task to set some parameters
CTrajectoryProblem* pProblem = dynamic_cast<CTrajectoryProblem*>(pTrajectoryTask->getProblem());
// simulate 100 steps
pProblem->setStepNumber(100);
// start at time 0
pDataModel->getModel()->setInitialTime(0.0);
// simulate a duration of 10 time units
pProblem->setDuration(10);
// tell the problem to actually generate time series data
pProblem->setTimeSeriesRequested(true);
// set some parameters for the LSODA method through the method
CTrajectoryMethod* pMethod = dynamic_cast<CTrajectoryMethod*>(pTrajectoryTask->getMethod());
CCopasiParameter* pParameter = pMethod->getParameter("Absolute Tolerance");
assert(pParameter != NULL);
pParameter->setValue(1.0e-12);
try
{
// initialize the trajectory task
// we want complete output (HEADER, BODY and FOOTER)
//
// The output has to be set to OUTPUT_UI, otherwise the time series will not be
// kept in memory and some of the assert further down will fail
// If it is OK that the output is only written to file, the output type can
// be set to OUTPUT_SE
pTrajectoryTask->initialize(CCopasiTask::OUTPUT_UI, pDataModel, NULL);
// now we run the actual trajectory
pTrajectoryTask->process(true);
}
catch (...)
{
std::cerr << "Error. Running the time course simulation failed." << std::endl;
// check if there are additional error messages
if (CCopasiMessage::size() > 0)
{
// print the messages in chronological order
std::cerr << CCopasiMessage::getAllMessageText(true);
}
CCopasiRootContainer::destroy();
return 1;
}
// restore the state of the trajectory
pTrajectoryTask->restore();
// look at the timeseries
const CTimeSeries* pTimeSeries = &pTrajectoryTask->getTimeSeries();
// we simulated 100 steps, including the initial state, this should be
// 101 step in the timeseries
assert(pTimeSeries->getRecordedSteps() == 101);
std::cout << "The time series consists of " << pTimeSeries->getRecordedSteps() << "." << std::endl;
std::cout << "Each step contains " << pTimeSeries->getNumVariables() << " variables." << std::endl;
std::cout << "The final state is: " << std::endl;
iMax = pTimeSeries->getNumVariables();
size_t lastIndex = pTimeSeries->getRecordedSteps() - 1;
for (i = 0; i < iMax; ++i)
{
// here we get the particle number (at least for the species)
// the unit of the other variables may not be particle numbers
// the concentration data can be acquired with getConcentrationData
std::cout << pTimeSeries->getTitle(i) << ": " << pTimeSeries->getData(lastIndex, i) << std::endl;
}
}
else
{
std::cerr << "Usage: example3 SBMLFILE" << std::endl;
CCopasiRootContainer::destroy();
return 1;
}
// clean up the library
CCopasiRootContainer::destroy();
}