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(); }