// #######################################################################
SpeciesReference* SBML_formatter::species2SpeciesReference(const Species* species, const Reaction* rxn, string addToSpeciesID){
  string value = species->getId(); 
  
  SpeciesReference* SR = new SpeciesReference(species->getLevel(), species->getVersion());
  
  value = species->getId();

  if (addToSpeciesID != ""){
    // sets the species name, as 
    value.append(addToSpeciesID);
  }
  
  SR->setSpecies(value);
  
  SR->setStoichiometry(1);
  SR->setId((value.append("_ref_")).append(dtostr(unique)));
  value.clear();
  value.append(species->getId());
  SR->setName((value.append("_in_rxn_")).append(rxn->getId()));
  // unique is a static variable which allows anything that needs a modelwide unique value to get
  // one;
  unique++;

  return SR;
}
Exemplo n.º 2
0
std::string fixMissingStoich(const std::string sbml) {
    SBMLDocument *doc = NULL;

    try {
        doc =  readSBMLFromString (sbml.c_str());

        Model *m = doc->getModel();

        for (int j = 0; j<m->getNumReactions(); ++j) {
            Reaction* r = m->getReaction(j);
            if (!r)
                throw std::runtime_error("No reaction");

            // check stoich defined on reactants / products
            for (int k = 0; k<r->getNumReactants(); ++k) {
                SpeciesReference* s = r->getReactant(k);
                if (!isStoichDefined(s))
                    if (s->setStoichiometry(1.) != LIBSBML_OPERATION_SUCCESS)
                        throw std::runtime_error("Unable to set stoichiometry");
            }

            for (int k = 0; k<r->getNumProducts(); ++k) {
                SpeciesReference* s = r->getProduct(k);
                if (!isStoichDefined(s))
                    if (s->setStoichiometry(1.) != LIBSBML_OPERATION_SUCCESS)
                        throw std::runtime_error("Unable to set stoichiometry");
            }

            // modifiers have no stoichiometry
        }

    } catch(...) {
        delete doc;
        throw;
    }

    SBMLWriter writer;

    char* sbml_cstr = writer.writeSBMLToString(doc);
    delete doc;
    std::string result(sbml_cstr);
    free(sbml_cstr);
    return result;
}
Exemplo n.º 3
0
END_TEST


START_TEST (test_WriteL3SBML_SpeciesReference)
{
  const char* expected = "<speciesReference species=\"s\""
    " stoichiometry=\"3\" constant=\"true\"/>";


  SpeciesReference *sr = D->createModel()->createReaction()->createReactant();
  sr->setSpecies("s");
  sr->setStoichiometry(3);
  sr->setConstant(true);

  char* sbml = sr->toSBML();
  fail_unless( equals(expected, sbml) );
  safe_free(sbml);
}
Exemplo n.º 4
0
LIBSBML_CPP_NAMESPACE_USE

int main(int argc,char** argv)
{
  SBMLNamespaces sbmlns(3,1,"fbc",1);

  // create the document

  SBMLDocument *document = new SBMLDocument(&sbmlns);
  document->setPackageRequired("fbc", false);

  // create the Model

  Model* model=document->createModel();

  // create the Compartment

  Compartment* compartment = model->createCompartment();
  compartment->setId("compartment");
  compartment->setConstant(true);
  compartment->setSize(1);

  // create the Species

  Species* species = model->createSpecies();
  species->setId("Node1");
  species->setCompartment("compartment");
  species->setBoundaryCondition(false);
  species->setConstant(false);
  species->setHasOnlySubstanceUnits(false);

  species = model->createSpecies();
  species->setId("Node2");
  species->setCompartment("compartment");
  species->setBoundaryCondition(false);
  species->setConstant(false);
  species->setHasOnlySubstanceUnits(false);

  species = model->createSpecies();
  species->setId("Node3");
  species->setCompartment("compartment");
  species->setBoundaryCondition(false);
  species->setConstant(false);
  species->setHasOnlySubstanceUnits(false);

  species = model->createSpecies();
  species->setId("Node4");
  species->setCompartment("compartment");
  species->setBoundaryCondition(false);
  species->setConstant(false);
  species->setHasOnlySubstanceUnits(false);

  species = model->createSpecies();
  species->setId("Node5");
  species->setCompartment("compartment");
  species->setBoundaryCondition(false);
  species->setConstant(false);
  species->setHasOnlySubstanceUnits(false);

  species = model->createSpecies();
  species->setId("Node6");
  species->setCompartment("compartment");
  species->setBoundaryCondition(false);
  species->setConstant(false);
  species->setHasOnlySubstanceUnits(false);

  species = model->createSpecies();
  species->setId("Node7");
  species->setCompartment("compartment");
  species->setBoundaryCondition(false);
  species->setConstant(false);
  species->setHasOnlySubstanceUnits(false);

  species = model->createSpecies();
  species->setId("Node8");
  species->setCompartment("compartment");
  species->setBoundaryCondition(false);
  species->setConstant(false);
  species->setHasOnlySubstanceUnits(false);

  species = model->createSpecies();
  species->setId("Node0");
  species->setCompartment("compartment");
  species->setBoundaryCondition(true);
  species->setConstant(false);
  species->setHasOnlySubstanceUnits(false);

  species = model->createSpecies();
  species->setId("Node9");
  species->setCompartment("compartment");
  species->setBoundaryCondition(true);
  species->setConstant(false);
  species->setHasOnlySubstanceUnits(false);

  Reaction* reaction = model->createReaction();
  reaction->setId("J0");
  reaction->setReversible(false);
  reaction->setFast(false);
  SpeciesReference* reactant = reaction->createReactant();
  reactant->setSpecies("Node0");
  reactant->setStoichiometry(1);
  reactant->setConstant(true);
  SpeciesReference* product = reaction->createProduct();
  product->setSpecies("Node1");
  product->setStoichiometry(1);
  product->setConstant(true);

  reaction = model->createReaction();
  reaction->setId("J1");
  reaction->setReversible(false);
  reaction->setFast(false);
  reactant = reaction->createReactant();
  reactant->setSpecies("Node1");
  reactant->setStoichiometry(1);
  reactant->setConstant(true);
  product = reaction->createProduct();
  product->setSpecies("Node2");
  product->setStoichiometry(1);
  product->setConstant(true);

  reaction = model->createReaction();
  reaction->setId("J2");
  reaction->setReversible(false);
  reaction->setFast(false);
  reactant = reaction->createReactant();
  reactant->setSpecies("Node2");
  reactant->setStoichiometry(1);
  reactant->setConstant(true);
  product = reaction->createProduct();
  product->setSpecies("Node3");
  product->setStoichiometry(1);
  product->setConstant(true);

  reaction = model->createReaction();
  reaction->setId("J3");
  reaction->setReversible(false);
  reaction->setFast(false);
  reactant = reaction->createReactant();
  reactant->setSpecies("Node1");
  reactant->setStoichiometry(1);
  reactant->setConstant(true);
  product = reaction->createProduct();
  product->setSpecies("Node4");
  product->setStoichiometry(1);
  product->setConstant(true);

  reaction = model->createReaction();
  reaction->setId("J4");
  reaction->setReversible(false);
  reaction->setFast(false);
  reactant = reaction->createReactant();
  reactant->setSpecies("Node4");
  reactant->setStoichiometry(1);
  reactant->setConstant(true);
  product = reaction->createProduct();
  product->setSpecies("Node3");
  product->setStoichiometry(1);
  product->setConstant(true);

  reaction = model->createReaction();
  reaction->setId("J5");
  reaction->setReversible(false);
  reaction->setFast(false);
  reactant = reaction->createReactant();
  reactant->setSpecies("Node3");
  reactant->setStoichiometry(1);
  reactant->setConstant(true);
  product = reaction->createProduct();
  product->setSpecies("Node5");
  product->setStoichiometry(1);
  product->setConstant(true);

  reaction = model->createReaction();
  reaction->setId("J6");
  reaction->setReversible(false);
  reaction->setFast(false);
  reactant = reaction->createReactant();
  reactant->setSpecies("Node5");
  reactant->setStoichiometry(1);
  reactant->setConstant(true);
  product = reaction->createProduct();
  product->setSpecies("Node6");
  product->setStoichiometry(1);
  product->setConstant(true);

  reaction = model->createReaction();
  reaction->setId("J7");
  reaction->setReversible(false);
  reaction->setFast(false);
  reactant = reaction->createReactant();
  reactant->setSpecies("Node6");
  reactant->setStoichiometry(1);
  reactant->setConstant(true);
  product = reaction->createProduct();
  product->setSpecies("Node7");
  product->setStoichiometry(1);
  product->setConstant(true);

  reaction = model->createReaction();
  reaction->setId("J8");
  reaction->setReversible(false);
  reaction->setFast(false);
  reactant = reaction->createReactant();
  reactant->setSpecies("Node5");
  reactant->setStoichiometry(1);
  reactant->setConstant(true);
  product = reaction->createProduct();
  product->setSpecies("Node8");
  product->setStoichiometry(1);
  product->setConstant(true);

  reaction = model->createReaction();
  reaction->setId("J9");
  reaction->setReversible(false);
  reaction->setFast(false);
  reactant = reaction->createReactant();
  reactant->setSpecies("Node8");
  reactant->setStoichiometry(1);
  reactant->setConstant(true);
  product = reaction->createProduct();
  product->setSpecies("Node7");
  product->setStoichiometry(1);
  product->setConstant(true);

  reaction = model->createReaction();
  reaction->setId("J10");
  reaction->setReversible(false);
  reaction->setFast(false);
  reactant = reaction->createReactant();
  reactant->setSpecies("Node7");
  reactant->setStoichiometry(1);
  reactant->setConstant(true);
  product = reaction->createProduct();
  product->setSpecies("Node9");
  product->setStoichiometry(1);
  product->setConstant(true);

  //
  // Get a FbcModelPlugin object plugged in the model object.
  //
  // The type of the returned value of SBase::getPlugin() function is
  // SBasePlugin*, and thus the value needs to be casted for the
  // corresponding derived class.
  //
  FbcModelPlugin* mplugin
      = static_cast<FbcModelPlugin*>(model->getPlugin("fbc"));

  FluxBound* bound= mplugin->createFluxBound();

  bound->setId("bound1");
  bound->setReaction("J0");
  bound->setOperation("equal");
  bound->setValue(10);

  Objective* objective = mplugin->createObjective();
  objective->setId("obj1");
  objective->setType("maximize");

  // mark obj1 as active objective
  mplugin->setActiveObjectiveId("obj1");

  FluxObjective* fluxObjective = objective->createFluxObjective();
  fluxObjective->setReaction("J8");
  fluxObjective->setCoefficient(1);

  writeSBML(document,"fbc_example1.xml");
  delete document;
}
Exemplo n.º 5
0
void dealWithAssigningL1Stoichiometry(Model & m, bool l2)
{
  //char newid[15];
  std::string id;

  for (unsigned int i = 0; i < m.getNumReactions(); i++)
  {
    Reaction *r = m.getReaction(i);
    unsigned int j;

    for (j = 0; j < r->getNumReactants(); j++)
    {
      SpeciesReference *sr = r->getReactant(j);
      // we do not get here unless the stoichiometryMath is an integer
      // or a rational 
      if (l2 == true && sr->isSetStoichiometryMath() == true)
      {
        const ASTNode* ast = sr->getStoichiometryMath()->getMath();
        if (ast->isInteger())
        {
          int num = ast->getInteger();
          sr->setStoichiometry(num);
          sr->setDenominator(1);
        }
        else
        {
          int num = ast->getNumerator();
          int denom = ast->getDenominator();
          sr->setStoichiometry(num);
          sr->setDenominator(denom);
        }
        sr->unsetStoichiometryMath();
      }
      else
      {
        sr->setStoichiometry(sr->getStoichiometry());
        sr->setDenominator(1);
      }
    }
    for (j = 0; j < r->getNumProducts(); j++)
    {
      SpeciesReference *sr = r->getProduct(j);
      // we do not get here unless the stoichiometryMath is an integer
      // or a rational 
      if (l2 == true && sr->isSetStoichiometryMath() == true)
      {
        const ASTNode* ast = sr->getStoichiometryMath()->getMath();
        if (ast->isInteger())
        {
          int num = ast->getInteger();
          sr->setStoichiometry(num);
          sr->setDenominator(1);
        }
        else
        {
          int num = ast->getNumerator();
          int denom = ast->getDenominator();
          sr->setStoichiometry(num);
          sr->setDenominator(denom);
        }
        sr->unsetStoichiometryMath();
      }
      else
      {
        sr->setStoichiometry(sr->getStoichiometry());
        sr->setDenominator(1);
      }
    }
  }
}
Exemplo n.º 6
0
LIBSBML_CPP_NAMESPACE_USE

int main(int argc,char** argv)
{
  
  DynPkgNamespaces sbmlns;

  // create the document

  SBMLDocument *document = new SBMLDocument(&sbmlns);
  document->setPackageRequired("dyn", true);

  // create the Model

  Model* model=document->createModel();
  model->setId("singleCell");

  // create the Compartment

  Compartment* compartment = model->createCompartment();
  compartment->setId("Extracellular");
  compartment->setConstant(true);
  compartment->setSize(8000000);
  compartment->setSpatialDimensions(3.0);

  compartment = model->createCompartment();
  compartment->setId("PlasmaMembrane");
  compartment->setConstant(true);
  compartment->setSize(314);
  compartment->setSpatialDimensions(2.0);

  compartment = model->createCompartment();
  compartment->setId("Cytosol");
  compartment->setConstant(true);
  compartment->setSize(523);
  compartment->setSpatialDimensions(3.0);

  // create the Species

  Species* species = model->createSpecies();
  species->setId("C_EC");
  species->setCompartment("Extracellular");
  species->setBoundaryCondition(false);
  species->setConstant(false);
  species->setHasOnlySubstanceUnits(false);

  species = model->createSpecies();
  species->setId("RTR_M");
  species->setCompartment("PlasmaMembrane");
  species->setBoundaryCondition(false);
  species->setConstant(false);
  species->setHasOnlySubstanceUnits(false);

  species = model->createSpecies();
  species->setId("RCC_M");
  species->setCompartment("PlasmaMembrane");
  species->setBoundaryCondition(false);
  species->setConstant(false);
  species->setHasOnlySubstanceUnits(false);

  species = model->createSpecies();
  species->setId("A_C");
  species->setCompartment("Cytosol");
  species->setBoundaryCondition(false);
  species->setConstant(false);
  species->setHasOnlySubstanceUnits(false);

  species = model->createSpecies();
  species->setId("AA_C");
  species->setCompartment("Cytosol");
  species->setBoundaryCondition(false);
  species->setConstant(false);
  species->setHasOnlySubstanceUnits(false);

  species = model->createSpecies();
  species->setId("T");
  species->setCompartment("Cytosol");
  species->setBoundaryCondition(false);
  species->setConstant(false);
  species->setInitialConcentration(10);
  species->setHasOnlySubstanceUnits(false);

  species = model->createSpecies();
  species->setId("S");
  species->setCompartment("Cytosol");
  species->setBoundaryCondition(false);
  species->setConstant(false);
  species->setInitialConcentration(5);
  species->setHasOnlySubstanceUnits(false);

  // create the Reactions

  Reaction* reaction = model->createReaction();
  reaction->setId("r1");
  reaction->setReversible(true);
  reaction->setFast(false);
  reaction->setCompartment("Extracellular");
  
  SpeciesReference* reactant = reaction->createReactant();
  reactant->setSpecies("RTR_M");
  reactant->setStoichiometry(1);
  reactant->setConstant(true);
  
  reactant = reaction->createReactant();
  reactant->setSpecies("C_EC");
  reactant->setStoichiometry(1);
  reactant->setConstant(true);
  
  SpeciesReference* product = reaction->createProduct();
  product->setSpecies("RCC_M");
  product->setStoichiometry(1);
  product->setConstant(true);

  reaction = model->createReaction();
  reaction->setId("r2");
  reaction->setReversible(true);
  reaction->setFast(false);
  reaction->setCompartment("Cytosol");
  
  reactant = reaction->createReactant();
  reactant->setSpecies("A_C");
  reactant->setStoichiometry(1);
  reactant->setConstant(true);
  
  product = reaction->createProduct();
  product->setSpecies("AA_C");
  product->setStoichiometry(1);
  product->setConstant(true);

  SimpleSpeciesReference* modifier = reaction->createModifier();
  modifier->setSpecies("RCC_M");

  // Create Event

  Event* event = model->createEvent();
  event->setUseValuesFromTriggerTime(true);

  Trigger* trigger = event->createTrigger();
  trigger->setInitialValue(false);
  trigger->setPersistent(true);
  trigger->setMath(SBML_parseFormula("lt(AA_C, T)"));

  //
  // Get a DynEventPlugin object plugged in the event object.
  //
  // The type of the returned value of SBase::getPlugin() function is
  // SBasePlugin*, and thus the value needs to be casted for the
  // corresponding derived class.
  //
  DynEventPlugin* eplugin
    = static_cast<DynEventPlugin*>(event->getPlugin("dyn"));

  eplugin->setApplyToAll(true);
  eplugin->setCboTerm("http://cbo.biocomplexity.indiana.edu/svn/cbo/trunk/CBO_1_0.owl#CellDeath");
 
  event = model->createEvent();
  event->setUseValuesFromTriggerTime(true);

  trigger = event->createTrigger();
  trigger->setInitialValue(false);
  trigger->setPersistent(true);
  trigger->setMath(SBML_parseFormula("lt(AA_C, S)"));

  eplugin = static_cast<DynEventPlugin*>(event->getPlugin("dyn"));

  eplugin->setApplyToAll(true);
  eplugin->setCboTerm("http://cbo.biocomplexity.indiana.edu/svn/cbo/trunk/CBO_1_0.owl#CellDevision");

  document->checkConsistency();

  if (document->getNumErrors(LIBSBML_SEV_ERROR) > 0)
    document->printErrors();

  writeSBML(document,"dyn_example1.xml");
  delete document;
}
END_TEST

START_TEST(test_FbcExtension_create_and_write_new_geneassociation
)
{
  FbcPkgNamespaces *sbmlns = new FbcPkgNamespaces(3, 1, 2);

  // create the document

  SBMLDocument document(sbmlns);
  document.setConsistencyChecks(LIBSBML_CAT_UNITS_CONSISTENCY, false);
  document.setConsistencyChecks(LIBSBML_CAT_MODELING_PRACTICE, false);

  // create the Model

  Model* model = document.createModel();

  // create the Compartment

  Compartment* compartment = model->createCompartment();
  compartment->setId("compartment");
  compartment->setConstant(true);
  compartment->setSize(1);

  // create the Species

  Species* species = model->createSpecies();
  species->setId("Node1");
  species->setCompartment("compartment");
  species->setBoundaryCondition(false);

  species = model->createSpecies();
  species->setId("Node2");
  species->setCompartment("compartment");
  species->setBoundaryCondition(false);

  Reaction* reaction = model->createReaction();
  reaction->setId("J0");
  reaction->setReversible(false);
  SpeciesReference* reactant = reaction->createReactant();
  reactant->setSpecies("Node0");
  reactant->setStoichiometry(1);
  SpeciesReference* product = reaction->createProduct();
  product->setSpecies("Node1");
  product->setStoichiometry(1);

  // use fbc

  FbcModelPlugin* mplugin = static_cast<FbcModelPlugin*>(model->getPlugin("fbc"));

  fail_unless(mplugin != NULL);

  FluxBound* bound = mplugin->createFluxBound();

  bound->setId("bound1");
  bound->setReaction("J0");
  bound->setOperation("equal");
  bound->setValue(10);

  Objective* objective = mplugin->createObjective();
  objective->setId("obj1");
  objective->setType("maximize");

  FluxObjective* fluxObjective = objective->createFluxObjective();
  fluxObjective->setReaction("J0");
  fluxObjective->setCoefficient(1);

  FbcReactionPlugin* rplug = dynamic_cast<FbcReactionPlugin*>(reaction->getPlugin("fbc"));
  fail_unless(rplug != NULL);

  GeneProductAssociation * ga = rplug->createGeneProductAssociation();
  ga->setId("ga1");
  ga->setAssociation("MG_077 AND MG_321 AND MG_080 AND MG_078 AND MG_079");
  fail_unless(ga->getAssociation() != NULL);

  fail_unless(mplugin->getNumGeneProducts() == 5);

  ga->setAssociation("MG_077 AND MG_321 AND MG_080 AND MG_078 AND MG_079");
  fail_unless(ga->getAssociation() != NULL);

  fail_unless(mplugin->getNumGeneProducts() == 5);


  delete sbmlns;

}
END_TEST

START_TEST(test_FbcExtension_create_and_write_L3V1V1)
{
  FbcPkgNamespaces *sbmlns = new FbcPkgNamespaces(3, 1, 1);

  // create the document

  SBMLDocument *document = new SBMLDocument(sbmlns);
  delete sbmlns;

  // create the Model

  Model* model = document->createModel();

  // create the Compartment

  Compartment* compartment = model->createCompartment();
  compartment->setId("compartment");
  compartment->setConstant(true);
  compartment->setSize(1);

  // create the Species

  Species* species = model->createSpecies();
  species->setId("Node1");
  species->setCompartment("compartment");
  species->setBoundaryCondition(false);

  species = model->createSpecies();
  species->setId("Node2");
  species->setCompartment("compartment");
  species->setBoundaryCondition(false);

  Reaction* reaction = model->createReaction();
  reaction->setId("J0");
  reaction->setReversible(false);
  SpeciesReference* reactant = reaction->createReactant();
  reactant->setSpecies("Node0");
  reactant->setStoichiometry(1);
  SpeciesReference* product = reaction->createProduct();
  product->setSpecies("Node1");
  product->setStoichiometry(1);

  // use fbc

  FbcModelPlugin* mplugin = static_cast<FbcModelPlugin*>(model->getPlugin("fbc"));

  fail_unless(mplugin != NULL);

  FluxBound* bound = mplugin->createFluxBound();

  bound->setId("bound1");
  bound->setReaction("J0");
  bound->setOperation("equal");
  bound->setValue(10);

  Objective* objective = mplugin->createObjective();
  objective->setId("obj1");
  objective->setType("maximize");

  FluxObjective* fluxObjective = objective->createFluxObjective();
  fluxObjective->setReaction("J0");
  fluxObjective->setCoefficient(1);

  string s1 = writeSBMLToStdString(document);

  // check clone()

  SBMLDocument* document2 = document->clone();
  string s2 = writeSBMLToStdString(document2);
  fail_unless(s1 == s2);

  // check operator=

  Model m = *(document->getModel());
  document2->setModel(&m);
  s2 = writeSBMLToStdString(document2);

  fail_unless(s1 == s2);
  delete document2;

  delete document;
}
Exemplo n.º 9
0
void Module::CreateSBMLModel()
{
  Model* sbmlmod = m_sbml.createModel();
  sbmlmod->setId(m_modulename);
  sbmlmod->setName(m_modulename);
  sbmlmod->setNotes("<body xmlns=\"http://www.w3.org/1999/xhtml\"><p> Originally created by libAntimony " VERSION_STRING " (using libSBML " LIBSBML_DOTTED_VERSION ") </p></body>");
  char cc = g_registry.GetCC();
  //User-defined functions
  for (size_t uf=0; uf<g_registry.GetNumUserFunctions(); uf++) {
    const UserFunction* userfunction = g_registry.GetNthUserFunction(uf);
    assert(userfunction != NULL);
    FunctionDefinition* fd = sbmlmod->createFunctionDefinition();
    fd->setId(userfunction->GetModuleName());
    ASTNode* math = parseStringToASTNode(userfunction->ToSBMLString());
    fd->setMath(math);
    delete math;
  }
  //Compartments
  Compartment* defaultCompartment = sbmlmod->createCompartment();
  defaultCompartment->setId(DEFAULTCOMP);
  defaultCompartment->setConstant(true);
  defaultCompartment->setSize(1);
  defaultCompartment->setSBOTerm(410); //The 'implicit compartment'
  size_t numcomps = GetNumVariablesOfType(allCompartments);
  for (size_t comp=0; comp<numcomps; comp++) {
    const Variable* compartment = GetNthVariableOfType(allCompartments, comp);
    Compartment* sbmlcomp = sbmlmod->createCompartment();
    sbmlcomp->setId(compartment->GetNameDelimitedBy(cc));
    if (compartment->GetDisplayName() != "") {
      sbmlcomp->setName(compartment->GetDisplayName());
    }
    sbmlcomp->setConstant(compartment->GetIsConst());
    formula_type ftype = compartment->GetFormulaType();
    assert (ftype == formulaINITIAL || ftype==formulaASSIGNMENT || ftype==formulaRATE);
    if (ftype != formulaINITIAL) {
      sbmlcomp->setConstant(false);
    }
    const Formula* formula = compartment->GetFormula();
    if (formula->IsDouble()) {
      sbmlcomp->setSize(atof(formula->ToSBMLString().c_str()));
    }
    SetAssignmentFor(sbmlmod, compartment);
  }

  //Species
  size_t numspecies = GetNumVariablesOfType(allSpecies);
  for (size_t spec=0; spec < numspecies; spec++) {
    const Variable* species = GetNthVariableOfType(allSpecies, spec);
    Species* sbmlspecies = sbmlmod->createSpecies();
    sbmlspecies->setId(species->GetNameDelimitedBy(cc));
    if (species->GetDisplayName() != "") {
      sbmlspecies->setName(species->GetDisplayName());
    }
    sbmlspecies->setConstant(false); //There's no need to try to distinguish between const and var for species.
    if (species->GetIsConst()) {
      sbmlspecies->setBoundaryCondition(true);
    }
    else {
      sbmlspecies->setBoundaryCondition(false);
    }
    const Variable* compartment = species->GetCompartment();
    if (compartment == NULL) {
      sbmlspecies->setCompartment(defaultCompartment->getId());
    }
    else {
      sbmlspecies->setCompartment(compartment->GetNameDelimitedBy(cc));
    }
    const Formula* formula = species->GetFormula();
    if (formula->IsDouble()) {
      sbmlspecies->setInitialConcentration(atof(formula->ToSBMLString().c_str()));
    }
    else if (formula->IsAmountIn(species->GetCompartment())) {
      sbmlspecies->setInitialAmount(formula->ToAmount());
    }
    SetAssignmentFor(sbmlmod, species);
  }

  //Formulas
  size_t numforms = GetNumVariablesOfType(allFormulas);
  for (size_t form=0; form < numforms; form++) {
    const Variable* formvar = GetNthVariableOfType(allFormulas, form);
    const Formula*  formula = formvar->GetFormula();
    Parameter* param = sbmlmod->createParameter();
    param->setId(formvar->GetNameDelimitedBy(cc));
    if (formvar->GetDisplayName() != "") {
      param->setName(formvar->GetDisplayName());
    }
    param->setConstant(formvar->GetIsConst());
    if (formula->IsDouble()) {
      param->setValue(atof(formula->ToSBMLString().c_str()));
    }
    SetAssignmentFor(sbmlmod, formvar);
    formula_type ftype = formvar->GetFormulaType();
    assert (ftype == formulaINITIAL || ftype==formulaASSIGNMENT || ftype==formulaRATE);
    if (ftype != formulaINITIAL) {
      param->setConstant(false);
    }
  }

  //Reactions
  size_t numrxns = GetNumVariablesOfType(allReactions);
  for (size_t rxn=0; rxn < numrxns; rxn++) {
    const Variable* rxnvar = GetNthVariableOfType(allReactions, rxn);
    const AntimonyReaction* reaction = rxnvar->GetReaction();
    if (reaction->IsEmpty()) {
      continue; //Reactions that involve no species are illegal in SBML.
    }
    Reaction* sbmlrxn = sbmlmod->createReaction();
    sbmlrxn->setId(rxnvar->GetNameDelimitedBy(cc));
    if (rxnvar->GetDisplayName() != "") {
      sbmlrxn->setName(rxnvar->GetDisplayName());
    }
    if (reaction->GetType() == rdBecomes) {
      sbmlrxn->setReversible(true);
    }
    else {
      assert(reaction->GetType() == rdBecomesIrreversibly);
      sbmlrxn->setReversible(false);
    }
    const Formula* formula = reaction->GetFormula();
    string formstring = formula->ToSBMLString(rxnvar->GetStrandVars());
    if (!formula->IsEmpty()) {
      KineticLaw* kl = sbmlmod->createKineticLaw();
      ASTNode* math = parseStringToASTNode(formstring);
      kl->setMath(math);
      delete math;
    }
    const ReactantList* left = reaction->GetLeft();
    for (size_t lnum=0; lnum<left->Size(); lnum++) {
      const Variable* nthleft = left->GetNthReactant(lnum);
      double nthstoich = left->GetStoichiometryFor(lnum);
      SpeciesReference* sr = sbmlmod->createReactant();
      sr->setSpecies(nthleft->GetNameDelimitedBy(cc));
      sr->setStoichiometry(nthstoich);
    }
    const ReactantList* right = reaction->GetRight();
    for (size_t rnum=0; rnum<right->Size(); rnum++) {
      const Variable* nthright = right->GetNthReactant(rnum);
      double nthstoich = right->GetStoichiometryFor(rnum);
      SpeciesReference* sr = sbmlmod->createProduct();
      sr->setSpecies(nthright->GetNameDelimitedBy(cc));
      sr->setStoichiometry(nthstoich);
    }
    //Find 'modifiers' and add them.
    vector<const Variable*> subvars = formula->GetVariablesFrom(formstring, m_modulename);
    for (size_t v=0; v<subvars.size(); v++) {
      if (subvars[v] != NULL && subvars[v]->GetType() == varSpeciesUndef) {
        if (left->GetStoichiometryFor(subvars[v]) == 0 &&
            right->GetStoichiometryFor(subvars[v]) == 0) {
          ModifierSpeciesReference* msr = sbmlmod->createModifier();
          msr->setSpecies(subvars[v]->GetNameDelimitedBy(cc));
        }
      }
    }
  }

  //Events
  size_t numevents = GetNumVariablesOfType(allEvents);
  for (size_t ev=0; ev < numevents; ev++) {
    const Variable* eventvar = GetNthVariableOfType(allEvents, ev);
    const AntimonyEvent* event = eventvar->GetEvent();
    Event* sbmlevent = sbmlmod->createEvent();
    sbmlevent->setId(eventvar->GetNameDelimitedBy(cc));
    if (eventvar->GetDisplayName() != "") {
      sbmlevent->setName(eventvar->GetDisplayName());
    }
    Trigger* trig = sbmlevent->createTrigger();
    ASTNode* ASTtrig = parseStringToASTNode(event->GetTrigger()->ToSBMLString());
    trig->setMath(ASTtrig);
    delete ASTtrig;
    const Formula* delay = event->GetDelay();
    if (!delay->IsEmpty()) {
      ASTtrig = parseStringToASTNode(delay->ToSBMLString());
      Delay* sbmldelay = sbmlevent->createDelay();
      sbmldelay->setMath(ASTtrig);
      delete ASTtrig;
    }
      
    long numasnts = static_cast<long>(event->GetNumAssignments());
    for (long asnt=numasnts-1; asnt>=0; asnt--) {
      //events are stored in reverse order.  Don't ask...
      EventAssignment* sbmlasnt = sbmlmod->createEventAssignment();
      sbmlasnt->setVariable(event->GetNthAssignmentVariableName(asnt, cc));
      ASTNode* ASTasnt = parseStringToASTNode(event->GetNthAssignmentFormulaString(asnt, '_', true));
      sbmlasnt->setMath(ASTasnt);
      delete ASTasnt;
    }
  }

  //Interactions
  size_t numinteractions = GetNumVariablesOfType(allInteractions);
  for (size_t irxn=0; irxn<numinteractions; irxn++) {
    const Variable* arxnvar = GetNthVariableOfType(allInteractions, irxn);
    const AntimonyReaction* arxn = arxnvar->GetReaction();
    Reaction* rxn = sbmlmod->getReaction(arxn->GetRight()->GetNthReactant(0)->GetNameDelimitedBy(cc));
    if (rxn != NULL) {
      for (size_t interactor=0; interactor<arxn->GetLeft()->Size(); interactor++) {
        ModifierSpeciesReference* msr = rxn->createModifier();
        msr->setSpecies(arxn->GetLeft()->GetNthReactant(interactor)->GetNameDelimitedBy(cc));
        msr->setName(arxnvar->GetNameDelimitedBy(cc));
      }
    }
  }

  //Unknown variables (turn into parameters)
  size_t numunknown = GetNumVariablesOfType(allUnknown);
  for (size_t form=0; form < numunknown; form++) {
    const Variable* formvar = GetNthVariableOfType(allUnknown, form);
    Parameter* param = sbmlmod->createParameter();
    param->setId(formvar->GetNameDelimitedBy(cc));
    if (formvar->GetDisplayName() != "") {
      param->setName(formvar->GetDisplayName());
    }
    switch(formvar->GetConstType()) {
    case constVAR:
      param->setConstant(true);
      break;
    case constCONST:
      param->setConstant(false);
      break;
    case constDEFAULT:
      break;
    }
  }
}
Exemplo n.º 10
0
LIBSBML_CPP_NAMESPACE_USE

int main(int argc,char** argv)
{
  
  DynPkgNamespaces sbmlns;
  sbmlns.addPackageNamespace("comp", 1, "comp");

  // create the document

  SBMLDocument *document = new SBMLDocument(&sbmlns);
  document->setPackageRequired("dyn", true);
  document->setPackageRequired("comp", true);

  // create the Model

  Model* model=document->createModel();
  model->setId("grid2x2");

  // create the Compartment

  Compartment* compartment = model->createCompartment();
  compartment->setId("Loc1");
  compartment->setConstant(false);
  compartment->setSize(1);
  compartment->setSpatialDimensions(2.0);

  DynCompartmentPlugin* cplugin =
    static_cast<DynCompartmentPlugin*>(compartment->getPlugin("dyn"));
  
  SpatialComponent* component = cplugin->createSpatialComponent();
  component->setSpatialIndex(DYN_SPATIALKIND_CARTESIANX);
  component->setVariable("q1_X");

  component = cplugin->createSpatialComponent();
  component->setSpatialIndex(DYN_SPATIALKIND_CARTESIANY);
  component->setVariable("q1_Y");

  CompSBasePlugin* compPlugin = 
    static_cast<CompSBasePlugin*>(compartment->getPlugin("comp"));

  ReplacedElement* relement = compPlugin->createReplacedElement();
  relement->setIdRef("C");
  relement->setSubmodelRef("GRID_1_1_cell");

  compartment = model->createCompartment();
  compartment->setId("Loc2");
  compartment->setConstant(false);
  compartment->setSize(1);
  compartment->setSpatialDimensions(2.0);

  cplugin =
    static_cast<DynCompartmentPlugin*>(compartment->getPlugin("dyn"));

  component = cplugin->createSpatialComponent();
  component->setSpatialIndex(DYN_SPATIALKIND_CARTESIANX);
  component->setVariable("q2_X");

  component = cplugin->createSpatialComponent();
  component->setSpatialIndex(DYN_SPATIALKIND_CARTESIANY);
  component->setVariable("q2_Y");

  compPlugin =
    static_cast<CompSBasePlugin*>(compartment->getPlugin("comp"));

  relement = compPlugin->createReplacedElement();
  relement->setIdRef("C");
  relement->setSubmodelRef("GRID_1_2_cell");

  compartment = model->createCompartment();
  compartment->setId("Loc3");
  compartment->setConstant(false);
  compartment->setSize(1);
  compartment->setSpatialDimensions(2.0);

  cplugin =
    static_cast<DynCompartmentPlugin*>(compartment->getPlugin("dyn"));

  component = cplugin->createSpatialComponent();
  component->setSpatialIndex(DYN_SPATIALKIND_CARTESIANX);
  component->setVariable("q3_X");

  component = cplugin->createSpatialComponent();
  component->setSpatialIndex(DYN_SPATIALKIND_CARTESIANY);
  component->setVariable("q3_Y");

  compPlugin =
    static_cast<CompSBasePlugin*>(compartment->getPlugin("comp"));

  relement = compPlugin->createReplacedElement();
  relement->setIdRef("C");
  relement->setSubmodelRef("GRID_2_1_cell");

  compartment = model->createCompartment();
  compartment->setId("Loc4");
  compartment->setConstant(false);
  compartment->setSize(1);
  compartment->setSpatialDimensions(2.0);

  cplugin =
    static_cast<DynCompartmentPlugin*>(compartment->getPlugin("dyn"));

  component = cplugin->createSpatialComponent();
  component->setSpatialIndex(DYN_SPATIALKIND_CARTESIANX);
  component->setVariable("q4_X");

  component = cplugin->createSpatialComponent();
  component->setSpatialIndex(DYN_SPATIALKIND_CARTESIANY);
  component->setVariable("q4_Y");

  compPlugin =
    static_cast<CompSBasePlugin*>(compartment->getPlugin("comp"));

  relement = compPlugin->createReplacedElement();
  relement->setIdRef("C");
  relement->setSubmodelRef("GRID_2_2_cell");

  // create Parameters

  Parameter* param = model->createParameter();
  param->initDefaults();
  param->setId("q1_X");
  param->setValue(1);

  param = model->createParameter();
  param->initDefaults();
  param->setId("q1_Y");
  param->setValue(1);

  param = model->createParameter();
  param->initDefaults();
  param->setId("q2_X");
  param->setValue(2);

  param = model->createParameter();
  param->initDefaults();
  param->setId("q2_Y");
  param->setValue(1);
  
  param = model->createParameter();
  param->initDefaults();
  param->setId("q3_X");
  param->setValue(1);

  param = model->createParameter();
  param->initDefaults();
  param->setId("q3_Y");
  param->setValue(2);

  param = model->createParameter();
  param->initDefaults();
  param->setId("q4_X");
  param->setValue(2);

  param = model->createParameter();
  param->initDefaults();
  param->setId("q4_Y");
  param->setValue(2);

  // create SubModels

  CompModelPlugin* mplugin =
    static_cast<CompModelPlugin*>(model->getPlugin("comp"));

  Submodel* submodel = mplugin->createSubmodel();
  submodel->setId("GRID_1_1_cell");
  submodel->setModelRef("Cell");

  submodel = mplugin->createSubmodel();
  submodel->setId("GRID_1_2_cell");
  submodel->setModelRef("Cell");

  submodel = mplugin->createSubmodel();
  submodel->setId("GRID_2_1_cell");
  submodel->setModelRef("Cell");

  submodel = mplugin->createSubmodel();
  submodel->setId("GRID_2_2_cell");
  submodel->setModelRef("Cell");

  // create the ModelDefinition

  CompSBMLDocumentPlugin* dplugin =
    static_cast<CompSBMLDocumentPlugin*>(document->getPlugin("comp"));
  
  ModelDefinition* mdef = dplugin->createModelDefinition();
  mdef->setId("Cell");

  compartment = mdef->createCompartment();
  compartment->initDefaults();
  compartment->setId("C");
  compartment->setSpatialDimensions(2.0);
  compartment->setSize(1.0);

  Species* species = mdef->createSpecies();
  species->setId("R");
  species->setCompartment("C");
  species->setHasOnlySubstanceUnits(false);
  species->setBoundaryCondition(false);
  species->setConstant(false);

  species = mdef->createSpecies();
  species->setId("S");
  species->setCompartment("C");
  species->setHasOnlySubstanceUnits(false);
  species->setBoundaryCondition(false);
  species->setConstant(false);

  Reaction* reaction = mdef->createReaction();
  reaction->setId("Degradation_R");
  reaction->setReversible(false);
  reaction->setFast(false);
  reaction->setCompartment("C");

  SpeciesReference* reactant = reaction->createReactant();  
  reactant->setSpecies("R");
  reactant->setStoichiometry(1);
  reactant->setConstant(true);
  
  reaction = mdef->createReaction();
  reaction->setId("Degradation_S");
  reaction->setReversible(false);
  reaction->setFast(false);
  reaction->setCompartment("C");

  reactant = reaction->createReactant();
  reactant->setSpecies("S");
  reactant->setStoichiometry(1);
  reactant->setConstant(true);
  document->checkConsistency();

  Event* event = mdef->createEvent();
  event->setId("event0");
  event->setUseValuesFromTriggerTime(false);

  DynEventPlugin* eplugin =
    static_cast<DynEventPlugin*>(event->getPlugin("dyn"));
  eplugin->setApplyToAll(true);
  eplugin->setCboTerm("http://cbo.biocomplexity.indiana.edu/svn/cbo/trunk/CBO_1_0.owl#CellDivision");

  Trigger* trigger = event->createTrigger();
  trigger->setInitialValue(false);
  trigger->setPersistent(false);
  trigger->setMath(SBML_parseFormula("true"));

  if (document->getNumErrors(LIBSBML_SEV_ERROR) > 0)
    document->printErrors();

  writeSBML(document,"dyn_example2.xml");
  delete document;

}