Пример #1
0
END_TEST


START_TEST (test_WriteL3SBML_Species_conversionFactor)
{
  const char* expected = 
    "<species id=\"Ca2\" compartment=\"cell\""
    " hasOnlySubstanceUnits=\"false\""
    " boundaryCondition=\"true\" constant=\"true\""
    " conversionFactor=\"p\"/>";

  const char* expected1 = 
    "<species id=\"Ca2\" compartment=\"cell\""
    " hasOnlySubstanceUnits=\"false\""
    " boundaryCondition=\"true\" constant=\"true\"/>";

  Species *s = D->createModel()->createSpecies();
  s->setId("Ca2");
  s->setCompartment("cell");
  s->setBoundaryCondition(true);
  s->setHasOnlySubstanceUnits(false);
  s->setConstant(true);
  s->setConversionFactor("p");

  char* sbml = s->toSBML();
  fail_unless( equals(expected, sbml) );
  safe_free(sbml);

  s->unsetConversionFactor();

  sbml = s->toSBML();
  fail_unless( equals(expected1, sbml) );
  safe_free(sbml);
}
END_TEST

START_TEST ( test_Species )
{
  Species* s = new Species(2, 4);
  
  fail_unless (!(s->hasRequiredAttributes()));

  s->setId("s");

  fail_unless (!(s->hasRequiredAttributes()));

  s->setCompartment("c");

  fail_unless (s->hasRequiredAttributes());

  delete s;
}
END_TEST



START_TEST ( test_Species_parent_add )
{
    Species *ia = new Species(2, 4);
    ia->setId("s");
    ia->setCompartment("c");
    Model *m = new Model(2, 4);

    m->addSpecies(ia);

    delete ia;

    ListOf *lo = m->getListOfSpecies();

    fail_unless(lo == m->getSpecies(0)->getParentSBMLObject());
    fail_unless(m == lo->getParentSBMLObject());
}
END_TEST

START_TEST ( test_Species_L1 )
{
  Species* s = new Species(1, 2);
  
  fail_unless (!(s->hasRequiredAttributes()));

  s->setId("s");

  fail_unless (!(s->hasRequiredAttributes()));

  s->setCompartment("c");

  fail_unless (!(s->hasRequiredAttributes()));

  s->setInitialAmount(2);

  fail_unless (s->hasRequiredAttributes());

  delete s;
}
Пример #5
0
END_TEST


START_TEST (test_WriteL3SBML_Species)
{
  const char* expected = 
    "<species id=\"Ca2\" compartment=\"cell\" initialAmount=\"0.7\""
    " substanceUnits=\"mole\" hasOnlySubstanceUnits=\"false\""
    " boundaryCondition=\"true\" constant=\"true\"/>";


  Species *s = D->createModel()->createSpecies();
  s->setId("Ca2");
  s->setCompartment("cell");
  s->setInitialAmount(0.7);
  s->setUnits("mole");
  s->setBoundaryCondition(true);
  s->setHasOnlySubstanceUnits(false);
  s->setConstant(true);

  char* sbml = s->toSBML();
  fail_unless( equals(expected, sbml) );
  safe_free(sbml);
}
END_TEST

START_TEST(test_FbcExtension_read_and_validate_chemicals)
{
  FbcPkgNamespaces *ns = new FbcPkgNamespaces();
  SBMLDocument*doc = new SBMLDocument(ns);
  doc->setPackageRequired("fbc", false);
  Model* model = doc->createModel();
  Compartment* comp = model->createCompartment();
  comp->initDefaults();
  comp->setId("comp");
  comp->setSize(1);
  Species *s = model->createSpecies();
  s->initDefaults();
  s->setId("s1");
  s->setCompartment("comp");
  s->setInitialAmount(1);
  FbcSpeciesPlugin* splugin = static_cast<FbcSpeciesPlugin*>(s->getPlugin("fbc"));
  fail_unless(splugin != NULL);
  
  // valid 
  splugin->setChemicalFormula("H2O");
  doc->checkInternalConsistency();
  fail_unless(!doc->getErrorLog()->contains(FbcSpeciesFormulaMustBeString));
  
  // valid
  doc->getErrorLog()->clearLog();
  splugin->setChemicalFormula("HO");
  doc->checkInternalConsistency();
  fail_unless(!doc->getErrorLog()->contains(FbcSpeciesFormulaMustBeString));

  // valid
  doc->getErrorLog()->clearLog();
  splugin->setChemicalFormula("");
  doc->checkInternalConsistency();
  fail_unless(!doc->getErrorLog()->contains(FbcSpeciesFormulaMustBeString));

  // invalid
  doc->getErrorLog()->clearLog();
  splugin->setChemicalFormula("hO");
  doc->checkInternalConsistency();
  fail_unless(doc->getErrorLog()->contains(FbcSpeciesFormulaMustBeString));

  // invalid
  doc->getErrorLog()->clearLog();
  splugin->setChemicalFormula("h1O");
  doc->checkInternalConsistency();
  fail_unless(doc->getErrorLog()->contains(FbcSpeciesFormulaMustBeString));

  // invalid
  doc->getErrorLog()->clearLog();
  splugin->setChemicalFormula("1hO");
  doc->checkInternalConsistency();
  fail_unless(doc->getErrorLog()->contains(FbcSpeciesFormulaMustBeString));

  // invalid
  doc->getErrorLog()->clearLog();
  splugin->setChemicalFormula("hO");
  doc->checkInternalConsistency();
  fail_unless(doc->getErrorLog()->contains(FbcSpeciesFormulaMustBeString));

  // invalid
  doc->getErrorLog()->clearLog();
  splugin->setChemicalFormula("_hO");
  doc->checkInternalConsistency();
  fail_unless(doc->getErrorLog()->contains(FbcSpeciesFormulaMustBeString));

  // invalid
  doc->getErrorLog()->clearLog();
  splugin->setChemicalFormula("H 2 O");
  doc->checkInternalConsistency();
  fail_unless(doc->getErrorLog()->contains(FbcSpeciesFormulaMustBeString));
  
  // invalid
  doc->getErrorLog()->clearLog();
  splugin->setChemicalFormula("H*_)(++2 O");
  doc->checkInternalConsistency();
  fail_unless(doc->getErrorLog()->contains(FbcSpeciesFormulaMustBeString));

  delete doc;
}
Пример #7
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;
}
Пример #8
0
int main(int argc,char** argv)
{
  int retval = 0;
  SBMLNamespaces sbmlns(3,1,"comp",1);

  // create the document
  SBMLDocument *document = new SBMLDocument(&sbmlns);

  //Define the external model definitions
  CompSBMLDocumentPlugin* compdoc
      = static_cast<CompSBMLDocumentPlugin*>(document->getPlugin("comp"));
  compdoc->setRequired(true);
  ExternalModelDefinition* extmod = compdoc->createExternalModelDefinition();
  extmod->setId("ExtMod1");
  extmod->setSource("enzyme_model.xml");
  extmod->setModelRef("enzyme");


  // create the main Model
  Model* model=document->createModel();
  
  // Set the submodels
  CompModelPlugin* mplugin = static_cast<CompModelPlugin*>(model->getPlugin("comp"));
  Submodel* submod1 = mplugin->createSubmodel();
  submod1->setId("A");
  submod1->setModelRef("ExtMod1");
  Submodel* submod2 = mplugin->createSubmodel();
  submod2->setId("B");
  submod2->setModelRef("ExtMod1");

  // create a replacement compartment
  Compartment* comp=model->createCompartment();
  comp->setSpatialDimensions((unsigned int)3);
  comp->setConstant(true);
  comp->setId("comp");
  comp->setSize(1L);

  //Tell the model that this compartment replaces both of the inside ones.
  CompSBasePlugin* compartplug = static_cast<CompSBasePlugin*>(comp->getPlugin("comp"));
  ReplacedElement re;
  re.setIdRef("comp");
  re.setSubmodelRef("A");
  compartplug->addReplacedElement(&re);
  re.setSubmodelRef("B");
  compartplug->addReplacedElement(&re);

  // create a replacement species
  Species* spec = model->createSpecies();
  spec->setCompartment("comp");
  spec->setHasOnlySubstanceUnits(false);
  spec->setConstant(false);
  spec->setBoundaryCondition(false);
  spec->setId("S");

  //Tell the model that this species replaces both of the inside ones.
  CompSBasePlugin* spp = static_cast<CompSBasePlugin*>(spec->getPlugin("comp"));
  re.setIdRef("S");
  re.setSubmodelRef("A");
  spp->addReplacedElement(&re);
  re.setSubmodelRef("B");
  spp->addReplacedElement(&re);

  writeSBMLToFile(document,"eg-import-external.xml");
  writeSBMLToFile(document,"spec_example2.xml");
  delete document;
  document = readSBMLFromFile("spec_example2.xml");
  if (document == NULL)
  {
    cout << "Error reading back in file." << endl;
    retval = -1;
  }
  else
  {
    document->setConsistencyChecks(LIBSBML_CAT_UNITS_CONSISTENCY, false);
    document->checkConsistency();
    if (document->getErrorLog()->getNumFailsWithSeverity(2) > 0
        || document->getErrorLog()->getNumFailsWithSeverity(3) > 0)
    {
      stringstream errorstream;
      document->printErrors(errorstream);
      cout << "Errors encoutered when round-tripping  SBML file: \n"
           <<  errorstream.str() << endl;
      retval = -1;
    }
    writeSBMLToFile(document, "spec_example2_rt.xml");
    delete document;
  }
#ifdef WIN32
  if (retval != 0)
  {
    cout << "(Press any key to exit.)" << endl;
    _getch();
  }
#endif
  return retval;
}
Пример #9
0
LIBSBML_CPP_NAMESPACE_USE

int main(int argc,char** argv){

//
// Creates an SBMLNamespaces object with the given SBML level, version
// package name, package version.
//
// (NOTE) By defualt, the name of package (i.e. "groups") will be used
// if the arugment for the prefix is missing or empty. Thus the argument
// for the prefix can be added as follows:
//
//    SBMLNamespaces sbmlns(3,1,"groups",1,"GROUP");
//

SBMLNamespaces sbmlns(3,1,"groups",1);

//
// (NOTES) The above code creating an SBMLNamespaces object can be replaced 
//         with one of the following other styles.
//
// (1) Creates an SBMLNamespace object with a SBML core namespace and then
//     adds a groups package namespace to the object. 
//
//         SBMLNamespaces sbmlns(3,1);
//         sbmlns.addPkgNamespace("groups",1);
//
//          OR
//
//         SBMLNamespaces sbmlns(3,1);
//         sbmlns.addNamespace(GroupsExtension::XmlnsL3V1V1,"groups");
//
// (2) Creates a GroupsPkgNamespaces object (SBMLNamespace derived class for
//     groups package. The class is basically used for createing an SBase derived
//     objects defined in the groups package) with the given SBML level, version, 
//     and package version
//
//        GroupsPkgNamespaces sbmlns(3,1,1);
//     


// create the document

SBMLDocument *document = new SBMLDocument(&sbmlns);

// create the Model

Model* model=document->createModel();

// create the Compartment

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

compartment=model->createCompartment();
compartment->setId("mitochon");
compartment->setConstant(true);

// create the Species

Species* species = model->createSpecies();
species->setId("ATPc");
species->setCompartment("cytosol");
species->setInitialConcentration(1);
species->setHasOnlySubstanceUnits(false);
species->setBoundaryCondition(false);
species->setConstant(false);

species = model->createSpecies();
species->setId("ATPm");
species->setCompartment("mitochon");
species->setInitialConcentration(2);
species->setHasOnlySubstanceUnits(false);
species->setBoundaryCondition(false);
species->setConstant(false);

// create the Groups

//
// Get a GroupsModelPlugin 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. 
//
GroupsModelPlugin* mplugin = static_cast<GroupsModelPlugin*>(model->getPlugin("groups"));

//
// Creates a Group object via GroupsModelPlugin object.
//
Group* group = mplugin->createGroup();

group->setId("ATP");
group->setKind(GROUP_KIND_CLASSIFICATION);
group->setSBOTerm("SBO:0000252");

Member* member = group->createMember();
member->setIdRef("ATPc");

member = group->createMember();
member->setIdRef("ATPm");

writeSBML(document,"groups_example1.xml");
delete document;

}
/**
 *
 * Creates an SBML model represented in "7.1 A Simple example application of SBML"
 * in the SBML Level 2 Version 4 Specification.
 *
 */
SBMLDocument* createExampleEnzymaticReaction()
{
  const unsigned int level   = Level;
  const unsigned int version = Version;

  //---------------------------------------------------------------------------
  //
  // Creates an SBMLDocument object 
  //
  //---------------------------------------------------------------------------

  SBMLDocument* sbmlDoc = new SBMLDocument(level,version);

  //---------------------------------------------------------------------------
  //
  // Creates a Model object inside the SBMLDocument object. 
  //
  //---------------------------------------------------------------------------

  Model* model = sbmlDoc->createModel();
  model->setId("EnzymaticReaction");

  //---------------------------------------------------------------------------
  //
  // Creates UnitDefinition objects inside the Model object.
  //
  //---------------------------------------------------------------------------

  // Temporary pointers (reused more than once below).

  UnitDefinition* unitdef;
  Unit* unit;

  //---------------------------------------------------------------------------  
  // (UnitDefinition1) Creates an UnitDefinition object ("per_second")
  //---------------------------------------------------------------------------

  unitdef = model->createUnitDefinition();
  unitdef->setId("per_second");

  //  Creates an Unit inside the UnitDefinition object 

  unit = unitdef->createUnit();
  unit->setKind(UNIT_KIND_SECOND);
  unit->setExponent(-1);

  //--------------------------------------------------------------------------------
  // (UnitDefinition2) Creates an UnitDefinition object ("litre_per_mole_per_second") 
  //--------------------------------------------------------------------------------
    
  // Note that we can reuse the pointers 'unitdef' and 'unit' because the
  // actual UnitDefinition object (along with the Unit objects within it)
  // is already attached to the Model object.

  unitdef = model->createUnitDefinition();
  unitdef->setId("litre_per_mole_per_second");
    
  //  Creates an Unit inside the UnitDefinition object ("litre_per_mole_per_second")

  unit = unitdef->createUnit();
  unit->setKind(UNIT_KIND_MOLE);
  unit->setExponent(-1);

  //  Creates an Unit inside the UnitDefinition object ("litre_per_mole_per_second")

  unit = unitdef->createUnit();
  unit->setKind(UNIT_KIND_LITRE);
  unit->setExponent(1);

  //  Creates an Unit inside the UnitDefinition object ("litre_per_mole_per_second")

  unit = unitdef->createUnit();
  unit->setKind(UNIT_KIND_SECOND);
  unit->setExponent(-1);


  //---------------------------------------------------------------------------
  //
  // Creates a Compartment object inside the Model object. 
  //
  //---------------------------------------------------------------------------

  Compartment* comp;
  const string compName = "cytosol";

  // Creates a Compartment object ("cytosol")

  comp = model->createCompartment();
  comp->setId(compName);
 
  // Sets the "size" attribute of the Compartment object.
  //
  // We are not setting the units on the compartment size explicitly, so
  // the units of this Compartment object will be the default SBML units of
  // volume, which are liters.
  //
  comp->setSize(1e-14);


  //---------------------------------------------------------------------------
  //
  // Creates Species objects inside the Model object. 
  //
  //---------------------------------------------------------------------------
  
  // Temporary pointer (reused more than once below).
  
  Species *sp;

  //---------------------------------------------------------------------------
  // (Species1) Creates a Species object ("ES")
  //---------------------------------------------------------------------------

  // Create the Species objects inside the Model object. 

  sp = model->createSpecies();
  sp->setId("ES");
  sp->setName("ES");

  // Sets the "compartment" attribute of the Species object to identify the 
  // compartment in which the Species object is located.

  sp->setCompartment(compName);

  // Sets the "initialAmount" attribute of the Species object.
  //
  //  In SBML, the units of a Species object's initial quantity are
  //  determined by two attributes, "substanceUnits" and
  //  "hasOnlySubstanceUnits", and the "spatialDimensions" attribute
  //  of the Compartment object ("cytosol") in which the species
  //  object is located.  Here, we are using the default values for
  //  "substanceUnits" (which is "mole") and "hasOnlySubstanceUnits"
  //  (which is "false").  The compartment in which the species is
  //  located uses volume units of liters, so the units of these
  //  species (when the species appear in numerical formulas in the
  //  model) will be moles/liters.  
  //
  sp->setInitialAmount(0);

  //---------------------------------------------------------------------------
  // (Species2) Creates a Species object ("P")
  //---------------------------------------------------------------------------

  sp = model->createSpecies();
  sp->setCompartment(compName);
  sp->setId("P");
  sp->setName("P");
  sp->setInitialAmount(0);

  //---------------------------------------------------------------------------
  // (Species3) Creates a Species object ("S")
  //---------------------------------------------------------------------------

  sp = model->createSpecies();
  sp->setCompartment(compName);
  sp->setId("S");
  sp->setName("S");
  sp->setInitialAmount(1e-20);

  //---------------------------------------------------------------------------
  // (Species4) Creates a Species object ("E")
  //---------------------------------------------------------------------------

  sp = model->createSpecies();
  sp->setCompartment(compName);
  sp->setId("E");
  sp->setName("E");
  sp->setInitialAmount(5e-21);

  
  //---------------------------------------------------------------------------
  //
  // Creates Reaction objects inside the Model object. 
  //
  //---------------------------------------------------------------------------
  
  // Temporary pointers.

  Reaction* reaction;
  SpeciesReference* spr;
  KineticLaw* kl;

  //---------------------------------------------------------------------------
  // (Reaction1) Creates a Reaction object ("veq").
  //---------------------------------------------------------------------------

  reaction = model->createReaction();
  reaction->setId("veq");

  // (Reactant1) Creates a Reactant object that references Species "E"
  // in the model.  The object will be created within the reaction in the
  // SBML <listOfReactants>.

  spr = reaction->createReactant();
  spr->setSpecies("E");

  // (Reactant2) Creates a Reactant object that references Species "S"
  // in the model.

  spr = reaction->createReactant();
  spr->setSpecies("S");

  //---------------------------------------------------------------------------
  // (Product1) Creates a Product object that references Species "ES" in
  // the model.
  //---------------------------------------------------------------------------

  spr = reaction->createProduct();
  spr->setSpecies("ES");

  //---------------------------------------------------------------------------
  // Creates a KineticLaw object inside the Reaction object ("veq"). 
  //---------------------------------------------------------------------------

  kl = reaction->createKineticLaw();

 //---------------------------------------------------------------------------
   // Creates an ASTNode object which represents the following math of the
   // KineticLaw.
   //
   //      <math xmlns="http://www.w3.org/1998/Math/MathML">
   //        <apply>
   //          <times/>
   //          <ci> cytosol </ci>
   //          <apply>
   //            <minus/>
   //            <apply>
   //              <times/>
   //              <ci> kon </ci>
   //              <ci> E </ci>
   //              <ci> S </ci>
   //            </apply>
   //            <apply>
   //              <times/>
   //              <ci> koff </ci>
   //              <ci> ES </ci>
   //            </apply>
   //          </apply>
   //        </apply>
   //      </math>
   //
 //---------------------------------------------------------------------------

   //------------------------------------------
   //
   // create nodes representing the variables
   //
   //------------------------------------------

   ASTNode* astCytosol = new ASTNode(AST_NAME);
   astCytosol->setName("cytosol");

   ASTNode* astKon = new ASTNode(AST_NAME);
   astKon->setName("kon");

   ASTNode* astKoff = new ASTNode(AST_NAME);
   astKoff->setName("koff");

   ASTNode* astE = new ASTNode(AST_NAME);
   astE->setName("E");

   ASTNode* astS = new ASTNode(AST_NAME);
   astS->setName("S");

   ASTNode* astES = new ASTNode(AST_NAME);
   astES->setName("ES");


   //--------------------------------------------
   //
   // create node representing
   //            <apply>
   //              <times/>
   //              <ci> koff </ci>
   //              <ci> ES </ci>
   //            </apply>
   //
   //--------------------------------------------

   ASTNode *astTimes1 = new ASTNode(AST_TIMES);
   astTimes1->addChild(astKoff);
   astTimes1->addChild(astES);

   //--------------------------------------------
   //
   // create node representing
   //            <apply>
   //              <times/>
   //              <ci> kon </ci>
   //              <ci> E </ci>
   //              <ci> S </ci>
   //            </apply>
   //
   //
   // (NOTES)
   //
   //  Since there is a restriction with an ASTNode of "<times/>" operation
   //  such that the ASTNode is a binary class and thus only two operands can
   //  be directly added, the following code in this comment block is invalid
   //  because the code directly adds three <ci> ASTNodes to <times/> ASTNode.
   //
   //    ASTNode *astTimes = new ASTNode(AST_TIMES);
   //    astTimes->addChild(astKon);
   //    astTimes->addChild(astE);
   //    astTimes->addChild(astS);
   //
   // The following valid code after this comment block creates the ASTNode
   // as a binary tree.
   //
   // Please see "Converting between ASTs and text strings" described
   // at http://sbml.org/Software/libSBML/docs/cpp-api/class_a_s_t_node.html
   // for the detailed information.
   //
   //--------------------------------------------

   ASTNode *astTimes2 = new ASTNode(AST_TIMES);
   astTimes2->addChild(astE);
   astTimes2->addChild(astS);

   ASTNode *astTimes = new ASTNode(AST_TIMES);
   astTimes->addChild(astKon);
   astTimes->addChild(astTimes2);

   //--------------------------------------------
   //
   // create node representing
   //          <apply>
   //            <minus/>
   //            <apply>
   //              <times/>
   //              <ci> kon </ci>
   //              <ci> E </ci>
   //              <ci> S </ci>
   //            </apply>
   //            <apply>
   //              <times/>
   //              <ci> koff </ci>
   //              <ci> ES </ci>
   //            </apply>
   //          </apply>
   //
   //--------------------------------------------

   ASTNode *astMinus = new ASTNode(AST_MINUS);
   astMinus->addChild(astTimes);
   astMinus->addChild(astTimes1);


   //--------------------------------------------
   //
   // create node representing
   //        <apply>
   //          <times/>
   //          <ci> cytosol </ci>
   //          <apply>
   //            <minus/>
   //            <apply>
   //              <times/>
   //              <ci> kon </ci>
   //              <ci> E </ci>
   //              <ci> S </ci>
   //            </apply>
   //            <apply>
   //              <times/>
   //              <ci> koff </ci>
   //              <ci> ES </ci>
   //            </apply>
   //          </apply>
   //        </apply>
   //
   //--------------------------------------------

   ASTNode* astMath = new ASTNode(AST_TIMES);
   astMath->addChild(astCytosol);
   astMath->addChild(astMinus);

   //---------------------------------------------
   //
   // set the Math element
   //
   //------------------------------------------------

   kl->setMath(astMath);

  // KineticLaw::setMath(const ASTNode*) sets the math of the KineticLaw object
  // to a copy of the given ASTNode, and thus basically the caller should delete 
  // the original ASTNode object if the caller has the ownership of the object to 
  // avoid memory leak.

   delete astMath;


  //---------------------------------------------------------------------------
  // Creates local Parameter objects inside the KineticLaw object.
  //---------------------------------------------------------------------------

  // Creates a Parameter ("kon")

  Parameter* para = kl->createParameter();
  para->setId("kon");
  para->setValue(1000000);
  para->setUnits("litre_per_mole_per_second");

  // Creates a Parameter ("koff")

  para = kl->createParameter();
  para->setId("koff");
  para->setValue(0.2);
  para->setUnits("per_second");


  //---------------------------------------------------------------------------
  // (Reaction2) Creates a Reaction object ("vcat") .
  //---------------------------------------------------------------------------
  
  reaction = model->createReaction();
  reaction->setId("vcat");
  reaction->setReversible(false);

  //---------------------------------------------------------------------------
  // Creates Reactant objects inside the Reaction object ("vcat"). 
  //---------------------------------------------------------------------------

  // (Reactant1) Creates a Reactant object that references Species "ES" in the
  // model.

  spr = reaction->createReactant();
  spr->setSpecies("ES");

  //---------------------------------------------------------------------------
  // Creates a Product object inside the Reaction object ("vcat"). 
  //---------------------------------------------------------------------------
  
  // (Product1) Creates a Product object that references Species "E" in the model.

  spr = reaction->createProduct();
  spr->setSpecies("E");

  // (Product2) Creates a Product object that references Species "P" in the model.

  spr = reaction->createProduct();
  spr->setSpecies("P");

  //---------------------------------------------------------------------------
  // Creates a KineticLaw object inside the Reaction object ("vcat"). 
  //---------------------------------------------------------------------------
  
  kl = reaction->createKineticLaw();

  //---------------------------------------------------------------------------
  // Sets a math (ASTNode object) to the KineticLaw object.
  //---------------------------------------------------------------------------

  // To create mathematical expressions, one would typically construct
  // an ASTNode tree as the above example code which creates a math of another
  // KineticLaw object.  Here, to save some space and illustrate another approach 
  // of doing it, we will write out the formula in MathML form and then use a 
  // libSBML convenience function to create the ASTNode tree for us.  
  // (This is a bit dangerous; it's very easy to make mistakes when writing MathML 
  // by hand, so in a real program, we would not really want to do it this way.)

  string mathXMLString = "<math xmlns=\"http://www.w3.org/1998/Math/MathML\">"
                         "  <apply>"
                         "    <times/>"
                         "    <ci> cytosol </ci>"
                         "    <ci> kcat </ci>"
                         "    <ci> ES </ci>"
                         "  </apply>"
                         "</math>";

  astMath = readMathMLFromString(mathXMLString.c_str());
  kl->setMath(astMath);
  delete astMath;

  //---------------------------------------------------------------------------
  // Creates local Parameter objects inside the KineticLaw object.
  //---------------------------------------------------------------------------

  // Creates a Parameter ("kcat")

  para = kl->createParameter();
  para->setId("kcat");
  para->setValue(0.1);
  para->setUnits("per_second");


  // Returns the created SBMLDocument object.
  // The returned object must be explicitly deleted by the caller,
  // otherwise a memory leak will happen.

  return sbmlDoc;

}
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;
}
Пример #12
0
LIBSBML_CPP_NAMESPACE_USE

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

  // create the document

  SBMLDocument *document = new SBMLDocument(&sbmlns);

  // set the required attribute to true
  MultiSBMLDocumentPlugin * docPlug = 
    static_cast<MultiSBMLDocumentPlugin*>(document->getPlugin("multi"));
  docPlug->setRequired(true);


  // create the Model

  Model* model=document->createModel();

  // create the compartments

  Compartment * c = model->createCompartment();
  c->setId("membrane");
  c->setConstant(true);

  // set the multi attribute isType via the compartmentPlugin
  MultiCompartmentPlugin * compPlug = 
    static_cast<MultiCompartmentPlugin*>(c->getPlugin("multi"));
  compPlug->setIsType(true);

  // create the speciesTypes

  MultiModelPlugin * modelPlug = 
    static_cast<MultiModelPlugin*>(model->getPlugin("multi"));

  MultiSpeciesType * st = modelPlug->createMultiSpeciesType();
  st->setId("stX");
  st->setCompartment("membrane");

  // create species
  Species *s = model->createSpecies();
  s->setId("s1");
  s->setCompartment("membrane");
  s->setBoundaryCondition(false);
  s->setHasOnlySubstanceUnits(false);
  s->setConstant(false);

  // set the multi attribute speciesType via the compartmentPlugin
  MultiSpeciesPlugin * spPlug = 
    static_cast<MultiSpeciesPlugin*>(s->getPlugin("multi"));
  spPlug->setSpeciesType("stX");

  // create species feature
  SpeciesFeature *sf = spPlug->createSpeciesFeature();
  sf->setSpeciesFeatureType("a");
  sf->setOccur(1);
  sf->setComponent("b");

  SpeciesFeatureValue *sfv = sf->createSpeciesFeatureValue();
  sfv->setValue("c");

  // create a subListOfSpeciesFeatures
  SubListOfSpeciesFeatures* subloSF = spPlug->createSubListOfSpeciesFeatures();
  subloSF->setRelation(Relation_fromString("and"));

  // add speciesFeatures to the subList
  SpeciesFeature *sf1 = new SpeciesFeature(3, 1, 1);
  sf1->setSpeciesFeatureType("a1");
  sf1->setOccur(1);
  sf1->setComponent("b1");

  SpeciesFeatureValue *sfv1 = sf1->createSpeciesFeatureValue();
  sfv1->setValue("c1");

  subloSF->appendAndOwn(sf1);

  sf1 = new SpeciesFeature(3, 1, 1);
  sf1->setSpeciesFeatureType("a2");
  sf1->setOccur(1);
  sf1->setComponent("b2");

  sfv1 = sf1->createSpeciesFeatureValue();
  sfv1->setValue("c2");

  subloSF->appendAndOwn(sf1);

  // create a second subListOfSpeciesfeatures
  subloSF = spPlug->createSubListOfSpeciesFeatures();
  subloSF->setRelation(Relation_fromString("or"));

  sf1 = new SpeciesFeature(3, 1, 1);
  sf1->setSpeciesFeatureType("a3");
  sf1->setOccur(1);
  sf1->setComponent("b3");

  sfv1 = sf1->createSpeciesFeatureValue();
  sfv1->setValue("c3");

  subloSF->appendAndOwn(sf1);

  sf1 = new SpeciesFeature(3, 1, 1);
  sf1->setSpeciesFeatureType("a4");
  sf1->setOccur(1);
  sf1->setComponent("b4");

  sfv1 = sf1->createSpeciesFeatureValue();
  sfv1->setValue("c4");

  subloSF->appendAndOwn(sf1);

  writeSBML(document,"multi_example3.xml");
 
  delete document;

  return 0;
}
Пример #13
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;
    }
  }
}
Пример #14
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;

}
Пример #15
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;
}
/**
 *
 * Creates an SBML model represented in "7.8 Example involving function definitions"
 * in the SBML Level 2 Version 4 Specification.
 *
 */
SBMLDocument* createExampleInvolvingFunctionDefinitions()
{
  const unsigned int level   = Level;
  const unsigned int version = Version;

  //---------------------------------------------------------------------------
  //
  // Creates an SBMLDocument object 
  //
  //---------------------------------------------------------------------------

  SBMLDocument* sbmlDoc = new SBMLDocument(level,version);

  //---------------------------------------------------------------------------
  //
  // Creates a Model object inside the SBMLDocument object. 
  //
  //---------------------------------------------------------------------------

  Model* model = sbmlDoc->createModel();
  model->setId("functionExample");

  //---------------------------------------------------------------------------
  //
  // Creates a FunctionDefinition object inside the Model object. 
  //
  //---------------------------------------------------------------------------

  FunctionDefinition* fdef = model->createFunctionDefinition();
  fdef->setId("f");

  // Sets a math (ASTNode object) to the FunctionDefinition object.

  string mathXMLString = "<math xmlns=\"http://www.w3.org/1998/Math/MathML\">"
                         "  <lambda>"
                         "    <bvar>"
                         "      <ci> x </ci>"
                         "    </bvar>"
                         "    <apply>"
                         "      <times/>"
                         "      <ci> x </ci>"
                         "      <cn> 2 </cn>"
                         "    </apply>"
                         "  </lambda>"
                         "</math>";

  ASTNode* astMath = readMathMLFromString(mathXMLString.c_str());
  fdef->setMath(astMath);
  delete astMath;


  //---------------------------------------------------------------------------
  //
  // Creates a Compartment object inside the Model object. 
  //
  //---------------------------------------------------------------------------

  Compartment* comp;
  const string compName = "compartmentOne";

  // Creates a Compartment object ("compartmentOne")

  comp = model->createCompartment();
  comp->setId(compName);
 
  // Sets the "size" attribute of the Compartment object.
  //
  //   The units of this Compartment object is the default SBML 
  //   units of volume (litre), and thus we don't have to explicitly invoke 
  //   setUnits("litre") function to set the default units.
  //
  comp->setSize(1);


  //---------------------------------------------------------------------------
  //
  // Creates Species objects inside the Model object. 
  //
  //---------------------------------------------------------------------------
  
  Species* sp;

  //---------------------------------------------------------------------------
  // (Species1) Creates a Species object ("S1")
  //---------------------------------------------------------------------------

  sp = model->createSpecies();
  sp->setId("S1");

  // Sets the "compartment" attribute of the Species object to identify the 
  // compartnet in which the Species object located.

  sp->setCompartment(compName);

  // Sets the "initialConcentration" attribute of the Species object.
  //
  //  The units of this Species object is determined by two attributes of this 
  //  Species object ("substanceUnits" and "hasOnlySubstanceUnits") and the
  //  "spatialDimension" attribute of the Compartment object ("cytosol") in which 
  //  this species object located.
  //  Since the default values are used for "substanceUnits" (substance (mole)) 
  //  and "hasOnlySubstanceUnits" (false) and the value of "spatialDimension" (3) 
  //  is greater than 0, the units of this Species object is  mole/litre . 
  //

  sp->setInitialConcentration(1);

  //---------------------------------------------------------------------------
  // (Species2) Creates a Species object ("S2")
  //---------------------------------------------------------------------------

  sp = model->createSpecies();
  sp->setId("S2");
  sp->setCompartment(compName);
  sp->setInitialConcentration(0);


  //---------------------------------------------------------------------------
  //
  // Creates a global Parameter object inside the Model object. 
  //
  //---------------------------------------------------------------------------

  Parameter* para;

  // Creates a Parameter ("t")  

  para = model->createParameter();
  para->setId("t");
  para->setValue(1);
  para->setUnits("second");


  //---------------------------------------------------------------------------
  //
  // Creates Reaction objects inside the Model object. 
  //
  //---------------------------------------------------------------------------
  
  // Temporary pointers.

  Reaction* reaction;
  SpeciesReference* spr;
  KineticLaw* kl;

  //---------------------------------------------------------------------------
  // (Reaction1) Creates a Reaction object ("reaction_1").
  //---------------------------------------------------------------------------

  reaction = model->createReaction();
  reaction->setId("reaction_1");
  reaction->setReversible(false);

  //---------------------------------------------------------------------------
  // Creates Reactant objects inside the Reaction object ("reaction_1"). 
  //---------------------------------------------------------------------------

  // (Reactant1) Creates a Reactant object that references Species "S1"
  // in the model.

  spr = reaction->createReactant();
  spr->setSpecies("S1");

  //---------------------------------------------------------------------------
  // Creates a Product object inside the Reaction object ("reaction_1"). 
  //---------------------------------------------------------------------------

  // Creates a Product object that references Species "S2" in the model. 

  spr = reaction->createProduct();
  spr->setSpecies("S2");


  //---------------------------------------------------------------------------
  // Creates a KineticLaw object inside the Reaction object ("reaction_1"). 
  //---------------------------------------------------------------------------
  
  kl = reaction->createKineticLaw();

  //---------------------------------------------------------------------------
  // Sets a math (ASTNode object) to the KineticLaw object.
  //---------------------------------------------------------------------------

  mathXMLString = "<math xmlns=\"http://www.w3.org/1998/Math/MathML\">"
                  "  <apply>"
                  "  <divide/>"
                  "    <apply>"
                  "      <times/>"
                  "      <apply>"
                  "        <ci> f </ci>"
                  "        <ci> S1 </ci>"
                  "      </apply>"
                  "      <ci> compartmentOne </ci>"
                  "    </apply>"
                  "    <ci> t </ci>"
                  "  </apply>"
                  "</math>";

  astMath = readMathMLFromString(mathXMLString.c_str());
  kl->setMath(astMath);
  delete astMath;


  // Returns the created SBMLDocument object.
  // The returned object must be explicitly deleted by the caller,
  // otherwise memory leak will happen.

  return sbmlDoc;
}
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;

}
/**
 *
 * Creates an SBML model represented in "7.2 Example involving units"
 * in the SBML Level 2 Version 4 Specification.
 *
 */
SBMLDocument* createExampleInvolvingUnits()
{
  const unsigned int level   = Level;
  const unsigned int version = Version;

  //---------------------------------------------------------------------------
  //
  // Creates an SBMLDocument object 
  //
  //---------------------------------------------------------------------------

  SBMLDocument* sbmlDoc = new SBMLDocument(level,version);

  // Adds the namespace for XHTML to the SBMLDocument object.  We need this
  // because we will add notes to the model.  (By default, the SBML document
  // created by SBMLDocument only declares the SBML XML namespace.)

  sbmlDoc->getNamespaces()->add("http://www.w3.org/1999/xhtml", "xhtml");

  //---------------------------------------------------------------------------
  //
  // Creates a Model object inside the SBMLDocument object. 
  //
  //---------------------------------------------------------------------------

  Model* model = sbmlDoc->createModel();
  model->setId("unitsExample");

  //---------------------------------------------------------------------------
  //
  // Creates UnitDefinition objects inside the Model object.
  //
  //---------------------------------------------------------------------------

  // Temporary pointers (reused more than once below).

  UnitDefinition* unitdef;
  Unit *unit;

  //---------------------------------------------------------------------------  
  // (UnitDefinition1) Creates an UnitDefinition object ("substance").
  //
  // This has the effect of redefining the default unit of subtance for the
  // whole model.
  //---------------------------------------------------------------------------

  unitdef = model->createUnitDefinition();
  unitdef->setId("substance");

  //  Creates an Unit inside the UnitDefinition object 

  unit = unitdef->createUnit();
  unit->setKind(UNIT_KIND_MOLE);
  unit->setScale(-3);

  //--------------------------------------------------------------------------------
  // (UnitDefinition2) Creates an UnitDefinition object ("mmls") 
  //--------------------------------------------------------------------------------
    
  // Note that we can reuse the pointers 'unitdef' and 'unit' because the
  // actual UnitDefinition object (along with the Unit objects within it)
  // is already attached to the Model object.

  unitdef = model->createUnitDefinition();
  unitdef->setId("mmls");
    
  //  Creates an Unit inside the UnitDefinition object ("mmls")

  unit = unitdef->createUnit();
  unit->setKind(UNIT_KIND_MOLE);
  unit->setScale(-3);

  //  Creates an Unit inside the UnitDefinition object ("mmls")

  unit = unitdef->createUnit();
  unit->setKind(UNIT_KIND_LITRE);
  unit->setExponent(-1);

  //  Creates an Unit inside the UnitDefinition object ("mmls")

  unit = unitdef->createUnit();
  unit->setKind(UNIT_KIND_SECOND);
  unit->setExponent(-1);

  //--------------------------------------------------------------------------------
  // (UnitDefinition3) Creates an UnitDefinition object ("mml") 
  //--------------------------------------------------------------------------------
    
  unitdef = model->createUnitDefinition();
  unitdef->setId("mml");
    
  //  Creates an Unit inside the UnitDefinition object ("mml")

  unit = unitdef->createUnit();
  unit->setKind(UNIT_KIND_MOLE);
  unit->setScale(-3);

  //  Creates an Unit inside the UnitDefinition object ("mml")

  unit = unitdef->createUnit();
  unit->setKind(UNIT_KIND_LITRE);
  unit->setExponent(-1);


  //---------------------------------------------------------------------------
  //
  // Creates a Compartment object inside the Model object. 
  //
  //---------------------------------------------------------------------------

  Compartment* comp;
  const string compName = "cell";

  // Creates a Compartment object ("cell")

  comp = model->createCompartment();
  comp->setId(compName);
 
  // Sets the "size" attribute of the Compartment object.
  //
  //   The units of this Compartment object is the default SBML 
  //   units of volume (litre), and thus we don't have to explicitly invoke 
  //   setUnits("litre") function to set the default units.
  //
  comp->setSize(1);


  //---------------------------------------------------------------------------
  //
  // Creates Species objects inside the Model object. 
  //
  //---------------------------------------------------------------------------
  
  // Temporary pointer (reused more than once below).
  
  Species *sp;

  //---------------------------------------------------------------------------
  // (Species1) Creates a Species object ("x0")
  //---------------------------------------------------------------------------

  sp = model->createSpecies();
  sp->setId("x0");

  // Sets the "compartment" attribute of the Species object to identify the 
  // compartnet in which the Species object located.

  sp->setCompartment(compName);

  // Sets the "initialConcentration" attribute of the Species object.
  //
  //  The units of this Species object is determined by two attributes of this 
  //  Species object ("substanceUnits" and "hasOnlySubstanceUnits") and the
  //  "spatialDimensions" attribute of the Compartment object ("cytosol") in which 
  //  this species object is located.
  //  Since the default values are used for "substanceUnits" (substance (mole)) 
  //  and "hasOnlySubstanceUnits" (false) and the value of "spatialDimension" (3) 
  //  is greater than 0, the units of this Species object is  moles/liters . 
  //
  sp->setInitialConcentration(1);

  //---------------------------------------------------------------------------
  // (Species2) Creates a Species object ("x1")
  //---------------------------------------------------------------------------

  sp = model->createSpecies();
  sp->setId("x1");
  sp->setCompartment(compName);
  sp->setInitialConcentration(1);

  //---------------------------------------------------------------------------
  // (Species3) Creates a Species object ("s1")
  //---------------------------------------------------------------------------

  sp = model->createSpecies();
  sp->setCompartment(compName);
  sp->setId("s1");
  sp->setInitialConcentration(1);

  //---------------------------------------------------------------------------
  // (Species4) Creates a Species object ("s2")
  //---------------------------------------------------------------------------

  sp = model->createSpecies();
  sp->setCompartment(compName);
  sp->setId("s2");
  sp->setInitialConcentration(1);

  //---------------------------------------------------------------------------
  //
  // Creates global Parameter objects inside the Model object. 
  //
  //---------------------------------------------------------------------------

  Parameter* para;

  // Creates a Parameter ("vm")  

  para = model->createParameter();
  para->setId("vm");
  para->setValue(2);
  para->setUnits("mmls");

  // Creates a Parameter ("km")  

  para = model->createParameter();
  para->setId("km");
  para->setValue(2);
  para->setUnits("mml");


  //---------------------------------------------------------------------------
  //
  // Creates Reaction objects inside the Model object. 
  //
  //---------------------------------------------------------------------------
  
  // Temporary pointers.

  Reaction* reaction;
  SpeciesReference* spr;
  KineticLaw* kl;

  //---------------------------------------------------------------------------
  // (Reaction1) Creates a Reaction object ("v1").
  //---------------------------------------------------------------------------

  reaction = model->createReaction();
  reaction->setId("v1");

  //---------------------------------------------------------------------------
  // Creates Reactant objects inside the Reaction object ("v1"). 
  //---------------------------------------------------------------------------

  // (Reactant1) Creates a Reactant object that references Species "x0"
  // in the model.

  spr = reaction->createReactant();
  spr->setSpecies("x0");

  //---------------------------------------------------------------------------
  // Creates a Product object inside the Reaction object ("v1"). 
  //---------------------------------------------------------------------------

  // Creates a Product object that references Species "s1" in the model. 

  spr = reaction->createProduct();
  spr->setSpecies("s1");

  //---------------------------------------------------------------------------
  // Creates a KineticLaw object inside the Reaction object ("v1"). 
  //---------------------------------------------------------------------------
  
  kl = reaction->createKineticLaw();

  // Creates a <notes> element in the KineticLaw object.
  // Here we illustrate how to do it using a literal string.  This requires
  // known the required syntax of XHTML and the requirements for SBML <notes>
  // elements.  Later below, we show how to create notes using objects instead
  // of strings.

  string notesString = "<xhtml:p> ((vm * s1)/(km + s1)) * cell </xhtml:p>";
  kl->setNotes(notesString);

  //---------------------------------------------------------------------------
  // Creates an ASTNode object which represents the following KineticLaw object.
  //
  //  <math xmlns=\"http://www.w3.org/1998/Math/MathML\">
  //   <apply>
  //     <times/>
  //     <apply>
  //       <divide/>
  //       <apply>
  //         <times/>
  //           <ci> vm </ci>
  //           <ci> s1 </ci>
  //       </apply>
  //       <apply>
  //         <plus/>
  //           <ci> km </ci>
  //           <ci> s1 </ci>
  //       </apply>
  //     </apply>
  //     <ci> cell </ci>
  //    </apply>
  //  </math>
  //---------------------------------------------------------------------------

  //
  // In the following code, ASTNode objects, which construct an ASTNode tree 
  // of the above math, are created and added in the order of preorder traversal 
  // of the tree (i.e. the order corresponds to the nested structure of the above 
  // MathML elements), and thus the following code maybe a bit more efficient but 
  // maybe a bit difficult to read.
  //

  ASTNode* astMath = new ASTNode(AST_TIMES);

  astMath->addChild(new ASTNode(AST_DIVIDE));
  ASTNode* astDivide = astMath->getLeftChild();

  astDivide->addChild(new ASTNode(AST_TIMES));
  ASTNode* astTimes = astDivide->getLeftChild();

  astTimes->addChild(new ASTNode(AST_NAME));
  astTimes->getLeftChild()->setName("vm");

  astTimes->addChild(new ASTNode(AST_NAME));
  astTimes->getRightChild()->setName("s1");

  astDivide->addChild(new ASTNode(AST_PLUS));
  ASTNode* astPlus = astDivide->getRightChild();

  astPlus->addChild(new ASTNode(AST_NAME));
  astPlus->getLeftChild()->setName("km");

  astPlus->addChild(new ASTNode(AST_NAME));
  astPlus->getRightChild()->setName("s1");


  astMath->addChild(new ASTNode(AST_NAME));
  astMath->getRightChild()->setName("cell");

  //---------------------------------------------
  //
  // set the Math element
  //
  //------------------------------------------------

  kl->setMath(astMath);
  delete astMath;


  //---------------------------------------------------------------------------
  // (Reaction2) Creates a Reaction object ("v2").
  //---------------------------------------------------------------------------

  reaction = model->createReaction();
  reaction->setId("v2");

  //---------------------------------------------------------------------------
  // Creates Reactant objects inside the Reaction object ("v2"). 
  //---------------------------------------------------------------------------

  // (Reactant2) Creates a Reactant object that references Species "s1"
  // in the model.

  spr = reaction->createReactant();
  spr->setSpecies("s1");

  //---------------------------------------------------------------------------
  // Creates a Product object inside the Reaction object ("v2"). 
  //---------------------------------------------------------------------------

  // Creates a Product object that references Species "s2" in the model. 

  spr = reaction->createProduct();
  spr->setSpecies("s2");

  //---------------------------------------------------------------------------
  // Creates a KineticLaw object inside the Reaction object ("v2"). 
  //---------------------------------------------------------------------------
  
  kl = reaction->createKineticLaw();

  // Sets a notes (by XMLNode) to the KineticLaw object.
  //
  // The following code is an alternative to using setNotes(const string&).
  // The equivalent code would be like this:
  //   
  //     notesString = "<xhtml:p>((vm * s2)/(km + s2))*cell</xhtml:p>";
  //     kl->setNotes(notesString);

  // Creates an XMLNode of start element (<xhtml:p>) without attributes.

  XMLNode notesXMLNode(XMLTriple("p", "", "xhtml"), XMLAttributes());

  // Adds a text element to the start element.

  notesXMLNode.addChild(XMLNode(" ((vm * s2)/(km + s2)) * cell ")); 

  // Adds it to the kineticLaw object.

  kl->setNotes(&notesXMLNode);

  //---------------------------------------------------------------------------
  // Sets a math (ASTNode object) to the KineticLaw object.
  //---------------------------------------------------------------------------

  // To create mathematical expressions, one would typically construct
  // an ASTNode tree as the above example code which creates a math of another
  // KineticLaw object.  Here, to save some space and illustrate another approach 
  // of doing it, we will write out the formula in MathML form and then use a 
  // libSBML convenience function to create the ASTNode tree for us.  
  // (This is a bit dangerous; it's very easy to make mistakes when writing MathML 
  // by hand, so in a real program, we would not really want to do it this way.)

  string mathXMLString = "<math xmlns=\"http://www.w3.org/1998/Math/MathML\">"
                         "  <apply>"
                         "    <times/>"
                         "    <apply>"
                         "      <divide/>"
                         "      <apply>"
                         "        <times/>"
                         "        <ci> vm </ci>"
                         "        <ci> s2 </ci>"
                         "      </apply>"
                         "      <apply>"
                         "        <plus/>"
                         "          <ci> km </ci>"
                         "          <ci> s2 </ci>"
                         "      </apply>"
                         "    </apply>"
                         "    <ci> cell </ci>"
                         "  </apply>"
                         "</math>";

  astMath = readMathMLFromString(mathXMLString.c_str());
  kl->setMath(astMath);
  delete astMath;


  //---------------------------------------------------------------------------
  // (Reaction3) Creates a Reaction object ("v3").
  //---------------------------------------------------------------------------

  reaction = model->createReaction();
  reaction->setId("v3");

  //---------------------------------------------------------------------------
  // Creates Reactant objects inside the Reaction object ("v3"). 
  //---------------------------------------------------------------------------

  // (Reactant2) Creates a Reactant object that references Species "s2"
  // in the model.

  spr = reaction->createReactant();
  spr->setSpecies("s2");

  //---------------------------------------------------------------------------
  // Creates a Product object inside the Reaction object ("v3"). 
  //---------------------------------------------------------------------------

  // Creates a Product object that references Species "x1" in the model. 

  spr = reaction->createProduct();
  spr->setSpecies("x1");


  //---------------------------------------------------------------------------
  // Creates a KineticLaw object inside the Reaction object ("v3"). 
  //---------------------------------------------------------------------------
  
  kl = reaction->createKineticLaw();

  // Sets a notes (by string) to the KineticLaw object.

  notesString = "<xhtml:p> ((vm * x1)/(km + x1)) * cell </xhtml:p>";
  kl->setNotes(notesString);

  //---------------------------------------------------------------------------
  // Sets a math (ASTNode object) to the KineticLaw object.
  //---------------------------------------------------------------------------

  mathXMLString = "<math xmlns=\"http://www.w3.org/1998/Math/MathML\">"
                  "  <apply>"
                  "    <times/>"
                  "    <apply>"
                  "      <divide/>"
                  "      <apply>"
                  "        <times/>"
                  "        <ci> vm </ci>"
                  "        <ci> x1 </ci>"
                  "      </apply>"
                  "      <apply>"
                  "        <plus/>"
                  "          <ci> km </ci>"
                  "          <ci> x1 </ci>"
                  "      </apply>"
                  "    </apply>"
                  "    <ci> cell </ci>"
                  "  </apply>"
                  "</math>";

  astMath = readMathMLFromString(mathXMLString.c_str());
  kl->setMath(astMath);
  delete astMath;


  // Returns the created SBMLDocument object.
  // The returned object must be explicitly deleted by the caller,
  // otherwise memory leak will happen.

  return sbmlDoc;

}
Пример #19
0
/**
 * Save the gene network to an SBML file. If the argument is null, use the network id.
 * @param filename URL to the file describing the network to load
 * @throws IOException
 */
void GeneNetwork::writeSBML(const char *filename) {
			
	ofstream data_file(filename); 
    if (!data_file.is_open()) {
        std::cerr << "Failed to open file " << filename << std::endl;
        exit(1);
    }
    data_file.close();
			
	::logging::log::emit<Info>() << "Writing file " << filename <<
		::logging::log::endl;
	
	SBMLDocument *sbmlDoc = new SBMLDocument(3, 1);

	Model *model = sbmlDoc->createModel();
	model->setId(id_);
	//model.getNotes ().add (comment_); // save network description
	
	int size = getSize();
	
	Compartment *comp = model->createCompartment();
  	comp->setId("cell");
	comp->setSize(1);

	std::vector<Species*> all_sp;
	Species *sp;

	for (int s=0; s < size; s++) { // save gene as species
//			species[s] = new Species(nodeIds_.get(s), nodeIds_.get(s));
		sp = model->createSpecies();
  		sp->setCompartment("cell");
  		sp->setId((nodes_.at(s)).getLabel());
  		all_sp.push_back(sp);
		//species[s].setInitialAmount(?); // maybe save the wild-type steady state?
		//model.addSpecies(species[s]);
	}
	
	// create the void species
	sp = model->createSpecies();
  	sp->setCompartment("cell");
  	sp->setId("_void_");
	sp->setInitialAmount(0);
	sp->setBoundaryCondition(true);
	sp->setConstant(true);
	all_sp.push_back(sp);
	//model.addSpecies(species[size]);


	// SET SYNTHESIS AND DEGRADATION REACTIONS FOR EVERY GENE
	for (int i=0; i<size; i++) {
		//::logging::log::emit<Info>() << ::logging::log::dec << i <<
		//::logging::log::endl;
		
		// the ID of gene i
//			String currentGeneID = nodeIds_.get(i);
		string currentGeneID = (nodes_.at(i)).getLabel();
		// The modifiers (regulators) of gene i
		std::vector<std::string> inputGenes = (nodes_.at(i)).getInputGenes();
		
		// SYNTHESIS REACTION
		std::string reactionId = currentGeneID + "_synthesis";
		Reaction *reaction = model->createReaction();
		KineticLaw *kineticLaw = reaction->createKineticLaw();
		SpeciesReference *spr;
		ModifierSpeciesReference *msr;
		reaction->setId(reactionId);
		reaction->setReversible (false);
		spr = reaction->createReactant();
  		spr->setSpecies(sp->getId());
  		spr = reaction->createProduct();
  		spr->setSpecies((all_sp.at(i))->getId());
		
		std::stringstream ss;
		ss << inputGenes.size();
		//::logging::log::emit<Debug>() << "node = " << nodes_.at(i).getLabel().c_str() << " #inputs = " << ss.str().c_str() << ::logging::log::endl;
		
		for (unsigned int r=0; r<inputGenes.size(); r++) {// set gene modifiers
//				reaction.addModifier(species[inputIndexes.get(r)]);
			//log.log(Level.INFO, "i = " + size);
			msr = reaction->createModifier();
			msr->setSpecies((all_sp.at(getIndexOfNode(inputGenes.at(r))))->getId());
		}

		//std::vector<RegulatoryModule> modules = (nodes_.at(i)).getRegulatoryModules();
		//log.log(Level.INFO, "size = " + modules.size());
		std::map<std::string, double> *params = new std::map<std::string, double>();
		(nodes_.at(i)).compileParameters(*params);
		
		//char buf[256];
		//sprintf(buf, "%f", nodes_.at(i).getDelta());
		//::logging::log::emit<Info>() << buf << ::logging::log::endl;
		//::logging::log::emit<Info>() << ::logging::log::dec << nodes_.at(i).getAlpha().size() <<
		//		::logging::log::endl;
		
		Parameter *para;
		// save gene parameters (note, the first param is the degradation rate)
		std::map<std::string, double>::iterator p = params->begin();
		//p++;
		for (; p!=params->end(); p++) {
			//if (p == params->begin()) {
			//	p++;
			//	continue;
			//}
			//::logging::log::emit<Info>() << p->first.c_str() <<
			//	::logging::log::endl;
			if (p->first != "delta") {
				para = kineticLaw->createParameter();
				para->setId(p->first);
				para->setValue(p->second);
			}
		}
		reaction->setKineticLaw(kineticLaw);
		model->addReaction(reaction);

		// DEGRADATION REACTION
		reaction = model->createReaction();
		kineticLaw = reaction->createKineticLaw();
		reactionId = currentGeneID + "_degradation";
		reaction->setId(reactionId);
		reaction->setReversible(false);
		spr = reaction->createReactant();
  		spr->setSpecies((all_sp.at(i))->getId());
  		spr = reaction->createProduct();
  		spr->setSpecies(sp->getId());

		para = kineticLaw->createParameter();
		std::map<std::string,double>::iterator it = params->find("delta");
		para->setId(it->first);
		para->setValue(it->second);
		
		reaction->setKineticLaw (kineticLaw);
		model->addReaction (reaction);
	}
	
	// PRINT FILE
	SBMLWriter sbmlWriter;
	sbmlWriter.writeSBML(sbmlDoc, filename);
	
	delete sbmlDoc;
}