// Copyright (C) 2021 - 2024 by Pedro Mendes, Rector and Visitors of the // University of Virginia, University of Heidelberg, and University // of Connecticut School of Medicine. // All rights reserved. #include "catch.hpp" extern std::string getTestFile(const std::string & fileName); #include #include #include TEST_CASE("1: load model, simulate, collect data", "[copasi][datahandler]") { auto * dm = CRootContainer::addDatamodel(); REQUIRE(dm != nullptr); SECTION("brusselator example") { REQUIRE(dm->loadModel(getTestFile("test-data/brusselator.cps"), NULL) == true); // change the initial time dm->getModel()->setInitialTime(20); dm->getModel()->updateInitialValues(dm->getModel()->getInitialValueReference(), false); dm->getModel()->forceCompile(NULL); dm->getModel()->applyInitialValues(); CCopasiMessage::clearDeque(); CDataHandler inv_handler; inv_handler.addDuringName({"CN=Root,Model=The Brusselator", dm}); // this should not work and give a warning during compile, and stop it REQUIRE(inv_handler.compile({dm}) == false); auto text = CCopasiMessage::getAllMessageText(); REQUIRE(text.find("CN=Root,Model=The Brusselator") != std::string::npos); CCopasiMessage::clearDeque(); CDataHandler handler; handler.addDuringName({"CN=Root,Model=The Brusselator,Reference=Time", dm}); handler.addDuringName({"CN=Root,Model=The Brusselator,Vector=Compartments[compartment],Vector=Metabolites[X],Reference=Concentration", dm}); handler.addDuringName({"CN=Root,Model=The Brusselator,Vector=Compartments[compartment],Vector=Metabolites[Y],Reference=Concentration", dm}); handler.addDuringName({"CN=Root,Model=The Brusselator,Vector=Reactions[R1],Reference=Flux", dm}); handler.addDuringName({"CN=Root,Model=The Brusselator,Vector=Reactions[R2],Reference=Flux", dm}); handler.addDuringName({"CN=Root,Model=The Brusselator,Vector=Reactions[R3],Reference=Flux", dm}); handler.addDuringName({"CN=Root,Model=The Brusselator,Vector=Reactions[R4],Reference=Flux", dm}); // add test to verify that array element references can be correctly resolved handler.addDuringName({"CN=Root,Vector=TaskList[Metabolic Control Analysis],Method=MCA Method (Reder),Array=Scaled elasticities[(R1)][X]", dm}); auto& task = dynamic_cast((*dm->getTaskList())["Time-Course"]); REQUIRE(task.initialize(CCopasiTask::OUTPUT_DURING, &handler, NULL) == true); REQUIRE(task.process(true) == true); REQUIRE(task.restore()); auto & data = handler.getDuringData(); REQUIRE(data.size() > 0); REQUIRE(data[0].size() == 8); { REQUIRE(task.initialize(CCopasiTask::ONLY_TIME_SERIES, dm, NULL) == true); REQUIRE(task.process(true) == true); REQUIRE(task.restore()); auto & ts = task.getTimeSeries(); REQUIRE(data.size() > 0); REQUIRE(ts.getTitle(0) == "Time"); REQUIRE(ts.getData(0, 0) == data[0][0]); } } CRootContainer::removeDatamodel(dm); } TEST_CASE("ensure that data handler with function evaluations can be compiled", "[copasi][datahandler]") { auto * dm = CRootContainer::addDatamodel(); REQUIRE(dm != nullptr); REQUIRE(dm->loadModel(getTestFile("test-data/brusselator.cps"), NULL) == true); CDataHandler handler; handler.addDuringName({"CN=Root,Vector=TaskList[Optimization],Problem=Optimization,Reference=Function Evaluations", dm}); handler.addDuringName({"CN=Root,Vector=TaskList[Optimization],Problem=Optimization,Reference=Best Value", dm}); REQUIRE(handler.compile({dm}) == true); // lets try whether it works now auto& task = (*dm->getTaskList())["Optimization"]; task.setMethodType(CTaskEnum::Method::LevenbergMarquardt); auto * problem = dynamic_cast< COptProblem * >(task.getProblem()); { auto & item = problem->addOptItem( {"CN=Root,Model=The Brusselator,Vector=Compartments[compartment],Vector=Metabolites[A],Reference=InitialConcentration", dm}); item.setLowerBound(0.0001); item.setUpperBound(100); item.setStartValue(0.5); } { auto & item = problem->addOptItem({"CN=Root,Model=The Brusselator,Vector=Compartments[compartment],Vector=Metabolites[B],Reference=InitialConcentration", dm}); item.setLowerBound(0.0001); item.setUpperBound(100); item.setStartValue(3); } std::stringstream exp; exp << "<" << (dm->getModel()->getMetabolites()[0]).getConcentrationRateReference()->getStringCN() << ">"; problem->setObjectiveFunction(exp.str()); problem->setRandomizeStartValues(false); problem->setSubtaskType(CTaskEnum::Task::timeCourse); REQUIRE(task.initialize(CCopasiTask::OUTPUT_DURING, &handler, NULL)); REQUIRE(task.process(true)); auto data = handler.getDuringData(); dm->saveModel("opt.cps", NULL, true); CRootContainer::removeDatamodel(dm); } TEST_CASE("Test resolving of reactions with )", "[copasi][datahandler]") { auto * dm = CRootContainer::addDatamodel(); REQUIRE(dm != nullptr); REQUIRE(dm->loadModel(getTestFile("test-data/brusselator.cps"), NULL) == true); auto * model = dm->getModel(); auto* reaction = model->createReaction("Reaction with spaces and (steps)"); reaction->setReactionScheme("A -> D"); model->compileIfNecessary(NULL); // try and retrieve the reaction by display name: auto fluxName = reaction->getFluxReference()->getObjectDisplayName(); auto* obj = dm->findObjectByDisplayName(fluxName); REQUIRE(obj != nullptr); CRootContainer::removeDatamodel(dm); }