/// <summary>
///
/// </summary>
/// <param name="aSBMLmodel"></param>
public SBML_Model(Model aSBMLmodel)
{
this.CompartmentSize = new Dictionary<string,double>();
this.CompartmentUnit = new Dictionary<string,string>();
this.FunctionDefinition = new Dictionary<string, string>();
this.Level = aSBMLmodel.getLevel();
this.Version = aSBMLmodel.getVersion();
this.CompartmentList = SbmlFunctions.getCompartment(aSBMLmodel);
this.EventList = SbmlFunctions.getEvent(aSBMLmodel);
this.FunctionDefinitionList = SbmlFunctions.getFunctionDefinition(aSBMLmodel);
this.ParameterList = SbmlFunctions.getParameter(aSBMLmodel);
this.ReactionList = SbmlFunctions.getReaction(aSBMLmodel);
this.RuleList = SbmlFunctions.getRule(aSBMLmodel);
this.SpeciesList = SbmlFunctions.getSpecies(aSBMLmodel);
this.UnitDefinitionList = SbmlFunctions.getUnitDefinition(aSBMLmodel);
this.InitialAssignmentList = SbmlFunctions.getInitialAssignments(aSBMLmodel);
this.setFunctionDefinitionToDictionary();
}
/// <summary>
/// [ ReactionStruct ]
/// [[ Id , Name , [ KineticLawStruct ] , Reversible , Fast , [ ReactantStruct ] , [ ProductStruct ] , [ ModifierSpecies ] ]]
/// </summary>
/// <param name="aSBMLmodel"></param>
/// <returns></returns>
public static List<ReactionStruct> getReaction(Model aSBMLmodel)
{
List<ReactionStruct> list = new List<ReactionStruct>();
ListOfReactions reactions = aSBMLmodel.getListOfReactions();
for (int i = 0; i < reactions.size(); i++ )
{
Reaction aReaction = aSBMLmodel.getReaction(i);
string anId = aReaction.getId();
string aName =aReaction.getName();
//----------KineticLaw----------------------------------
List<KineticLawStruct> ListOfKineticLaw = new List<KineticLawStruct>();
if( aReaction.isSetKineticLaw())
{
KineticLaw aKineticLaw = aReaction.getKineticLaw();
if( aKineticLaw != null)
{
string aFormula_KL;
if( aKineticLaw.isSetFormula())
aFormula_KL = aKineticLaw.getFormula();
else
aFormula_KL = "";
List<string> aString_KL = new List<string>();
if (aSBMLmodel.getLevel() == 1)
{
aString_KL.Add( "" );
}
else
{
if (aKineticLaw.isSetMath())
{
ASTNode anASTNode_KL = aKineticLaw.getMath();
aString_KL.Add( libsbml.libsbml.formulaToString( anASTNode_KL ) );
}
else
aString_KL.Add( "" );
}
string aTimeUnit_KL = aKineticLaw.getTimeUnits();
string aSubstanceUnit_KL = aKineticLaw.getSubstanceUnits();
List<ParameterStruct> listOfParameters = new List<ParameterStruct>();
ListOfParameters parameters = aKineticLaw.getListOfParameters();
for (int j = 0; j < parameters.size(); j++ )
{
Parameter aParameter = aKineticLaw.getParameter(j);
if (aParameter == null)
continue;
string anId_KL_P = aParameter.getId();
string aName_KL_P = aParameter.getName();
double aValue_KL_P = aParameter.getValue();
string aUnit_KL_P = aParameter.getUnits();
bool aConstant_KL_P = aParameter.getConstant();
ParameterStruct parameter = new ParameterStruct(
anId_KL_P,
aName_KL_P,
aValue_KL_P,
aUnit_KL_P,
aConstant_KL_P);
listOfParameters.Add( parameter );
}
XMLNode anExpressionAnnotation = aKineticLaw.getAnnotation();
KineticLawStruct kineticLaw = new KineticLawStruct(
aFormula_KL,
aString_KL,
aTimeUnit_KL,
aSubstanceUnit_KL,
listOfParameters,
anExpressionAnnotation );
ListOfKineticLaw.Add(kineticLaw);
}
}
bool aReversible = aReaction.getReversible();
bool aFast = aReaction.getFast();
//----------Reactants----------------------------------
List<ReactantStruct> ListOfReactants = new List<ReactantStruct>();
ListOfSpeciesReferences reactants = aReaction.getListOfReactants();
for (int k = 0; k < reactants.size(); k++ )
{
SpeciesReference aSpeciesReference = aReaction.getReactant(k);
string aSpecies_R = aSpeciesReference.getSpecies();
int aStoichiometry_R = (int)aSpeciesReference.getStoichiometry();
string aString_R = GetStoichiometryMath(aSpeciesReference);
int aDenominator_R = aSpeciesReference.getDenominator();
ReactantStruct reactant = new ReactantStruct(
aSpecies_R,
aStoichiometry_R,
aString_R,
aDenominator_R);
ListOfReactants.Add( reactant );
}
//----------Products----------------------------------
List<ProductStruct> ListOfProducts = new List<ProductStruct>();
ListOfSpeciesReferences products = aReaction.getListOfProducts();
long max = products.size();
for (int l = 0; l < max; l++)
{
SpeciesReference aSpeciesReference = aReaction.getProduct(l);
string aSpecies_P = aSpeciesReference.getSpecies();
double aStoichiometry_P = aSpeciesReference.getStoichiometry();
string aString_P = GetStoichiometryMath(aSpeciesReference);
int aDenominator_P = aSpeciesReference.getDenominator();
ProductStruct product = new ProductStruct(
aSpecies_P,
aStoichiometry_P,
aString_P,
aDenominator_P);
ListOfProducts.Add( product );
}
//----------Modifiers----------------------------------
List<string> ListOfModifiers = new List<string>();
ListOfSpeciesReferences modifiers = aReaction.getListOfModifiers();
for (long l = 0; l < modifiers.size(); l++ )
{
ModifierSpeciesReference aSpeciesReference = aReaction.getModifier(l);
string aSpecies_M = aSpeciesReference.getSpecies();
ListOfModifiers.Add( aSpecies_M );
}
ReactionStruct reaction = new ReactionStruct(
anId,
aName,
ListOfKineticLaw,
aReversible,
aFast,
ListOfReactants,
ListOfProducts,
ListOfModifiers );
list.Add(reaction);
}
return list;
}
public void test_Model_createWithNS()
{
XMLNamespaces xmlns = new XMLNamespaces();
xmlns.add( "http://www.sbml.org", "testsbml");
SBMLNamespaces sbmlns = new SBMLNamespaces(2,1);
sbmlns.addNamespaces(xmlns);
Model object1 = new Model(sbmlns);
assertTrue( object1.getTypeCode() == libsbml.SBML_MODEL );
assertTrue( object1.getMetaId() == "" );
assertTrue( object1.getNotes() == null );
assertTrue( object1.getAnnotation() == null );
assertTrue( object1.getLevel() == 2 );
assertTrue( object1.getVersion() == 1 );
assertTrue( object1.getNamespaces() != null );
assertTrue( object1.getNamespaces().getLength() == 2 );
object1 = null;
}
public void test_L3_Model_createWithNS()
{
XMLNamespaces xmlns = new XMLNamespaces();
xmlns.add( "http://www.sbml.org", "testsbml");
SBMLNamespaces sbmlns = new SBMLNamespaces(3,1);
sbmlns.addNamespaces(xmlns);
Model m = new Model(sbmlns);
assertTrue( m.getTypeCode() == libsbml.SBML_MODEL );
assertTrue( m.getMetaId() == "" );
assertTrue( m.getNotes() == null );
assertTrue( m.getAnnotation() == null );
assertTrue( m.getLevel() == 3 );
assertTrue( m.getVersion() == 1 );
assertTrue( m.getNamespaces() != null );
assertTrue( m.getNamespaces().getLength() == 2 );
assertTrue( m.getId() == "" );
assertTrue( m.getName() == "" );
assertTrue( m.getSubstanceUnits() == "" );
assertTrue( m.getTimeUnits() == "" );
assertTrue( m.getVolumeUnits() == "" );
assertTrue( m.getAreaUnits() == "" );
assertTrue( m.getLengthUnits() == "" );
assertTrue( m.getConversionFactor() == "" );
assertEquals( false, m.isSetId() );
assertEquals( false, m.isSetName() );
assertEquals( false, m.isSetSubstanceUnits() );
assertEquals( false, m.isSetTimeUnits() );
assertEquals( false, m.isSetVolumeUnits() );
assertEquals( false, m.isSetAreaUnits() );
assertEquals( false, m.isSetLengthUnits() );
assertEquals( false, m.isSetConversionFactor() );
m = null;
}
private static void setEssentialEntity(Model aSBMLModel)
{
//
// set N_A Parameter
//
bool isAbogadroNumber = false;
foreach (ParameterStruct aParameter in SbmlFunctions.getParameter(aSBMLModel))
{
if (aSBMLModel.getLevel() == 1 && aParameter.Name == "N_A")
isAbogadroNumber = true;
else if (aSBMLModel.getLevel() == 2 && aParameter.ID == "N_A")
isAbogadroNumber = true;
}
if ( !isAbogadroNumber )
{
// create Parameter object
Parameter aParameter = aSBMLModel.createParameter();
// set Parameter Name
if (aSBMLModel.getLevel() == 1)
aParameter.setName("N_A");
else if (aSBMLModel.getLevel() == 2)
aParameter.setId("N_A");
// set Parameter Value
aParameter.setValue(6.0221367e+23);
// set Parameter Constant
aParameter.setConstant(true);
}
// ------------
// set EmptySet
// ------------
//bool isEmptySet = false;
//foreach (SpeciesStruct aSpecies in SbmlFunctions.getSpecies(aSBMLModel))
//{
// if (aSBMLModel.getLevel() == 1 && aSpecies.Name == "EmptySet")
// isEmptySet = true;
// else if (aSBMLModel.getLevel() == 2 && aSpecies.ID == "EmptySet")
// isEmptySet = true;
//}
//if (!isEmptySet)
//{
// // create Species object
// Species aSpecies = aSBMLModel.createSpecies();
// // set Species Name
// if (aSBMLModel.getLevel() == 1)
// aSpecies.setName("EmptySet");
// else if (aSBMLModel.getLevel() == 2)
// aSpecies.setId("EmptySet");
// // set Species Compartment
// aSpecies.setCompartment("default");
// // set Species Amount
// aSpecies.setInitialAmount(0);
// // set Species Constant
// aSpecies.setConstant(true);
//}
}
private static void createSystem(EcellObject anEml, Model aSBMLModel)
{
if ( anEml.LocalID == "SBMLParameter" || anEml.LocalID == "SBMLRule" )
return;
// create Compartment object
Compartment aCompartment = aSBMLModel.createCompartment();
// set ID ROOT System and Other System
string aCompartmentID = "";
if (anEml.LocalID == "/")
aCompartmentID = "default"; // Root system
else
aCompartmentID = anEml.LocalID;
// aCompartmentID = "default" + anEml.Key.Replace( "/", "__" );
ID_Namespace.Add( aCompartmentID );
if (aSBMLModel.getLevel() == 1)
aCompartment.setName( aCompartmentID );
else if (aSBMLModel.getLevel() == 2)
aCompartment.setId( aCompartmentID );
foreach(EcellObject child in anEml.Children)
{
if (!(child is EcellVariable))
continue;
// set Size and constant of Compartment
if( child.LocalID == "SIZE" )
{
double size = ((EcellSystem)anEml).SizeInVolume;
aCompartment.setSize(size);
EcellValue value = anEml.GetEcellValue("Fixed");
if(value != null)
aCompartment.setConstant(System.Convert.ToBoolean((int)value));
}
// set Dimensions of Compartment
else if( child.LocalID == "Dimensions" )
{
int dimension = (int)child.GetEcellValue("Value");
aCompartment.setSpatialDimensions(dimension);
}
}
// set Outside element of Compartment
if( anEml.ParentSystemID == "/" && anEml.LocalID != "")
{
aCompartment.setOutside( "default" );
}
else if (!string.IsNullOrEmpty(anEml.ParentSystemID))
{
aCompartment.setOutside(
getCurrentCompartment( anEml.ParentSystemID ));
}
}
private static void createSpecies(EcellObject anEml, Model aSBMLModel)
{
string aCurrentCompartment = getCurrentCompartment( anEml.ParentSystemID );
Compartment aCurrentCompartmentObj = aSBMLModel.getCompartment( aCurrentCompartment );
if( aCurrentCompartment == "SBMLParameter" )
{
// ------------------------
// create Parameter object
// ------------------------
Parameter aParameter = aSBMLModel.createParameter();
string aParameterID;
if ( ID_Namespace.Contains(anEml.LocalID) == false )
aParameterID = anEml.LocalID;
else
aParameterID = "SBMLParamter__" + anEml.LocalID;
// set Paramter ID to Id namespace
ID_Namespace.Add( aParameterID );
// set Parameter ID
if (aSBMLModel.getLevel() == 1)
aParameter.setName( aParameterID );
else if (aSBMLModel.getLevel() == 2)
aParameter.setId( aParameterID );
// set Parameter Name, Value and Constant
foreach(EcellData aProperty in anEml.Value)
{
string aFullPN = anEml.FullID + ":" + aProperty.Name;
// set Parameter Name
if ( aProperty.Name == "Name" )
{
if (aSBMLModel.getLevel() == 1)
{
}
if (aSBMLModel.getLevel() == 2)
{
aParameter.setName( (string)aProperty.Value );
}
}
// set Parameter Value
else if ( aProperty.Name == "Value" )
{
aParameter.setValue( (double)aProperty.Value );
}
// set Constant
else if ( aProperty.Name == "Fixed" )
{
aParameter.setConstant(System.Convert.ToBoolean((int)aProperty.Value));
}
else
{
Trace.WriteLine("Unrepresentable property; " + aFullPN);
//throw new EcellException("Unrepresentable property; " + aFullPN);
}
}
}
else
{
if( anEml.LocalID != "SIZE" && anEml.LocalID != "Dimensions" )
{
// create Species object
Species aSpecies = aSBMLModel.createSpecies();
// set Species ID
string aSpeciesID;
if ( ID_Namespace.Contains( anEml.LocalID) == false )
aSpeciesID = anEml.LocalID;
else
{
if ( !anEml.ParentSystemID.Equals("/") )
aSpeciesID = anEml.LocalID;
else
aSpeciesID = anEml.LocalID;
}
ID_Namespace.Add( aSpeciesID );
if (aSBMLModel.getLevel() == 1)
aSpecies.setName( aSpeciesID );
if (aSBMLModel.getLevel() == 2)
aSpecies.setId( aSpeciesID );
// set Compartment of Species
if( aCurrentCompartment == "" )
aSpecies.setCompartment( "default" );
else
aSpecies.setCompartment( aCurrentCompartment );
// set Species Name, Value and Constant
foreach(EcellData aProperty in anEml.Value)
{
string aFullPN = anEml.FullID + ":" + aProperty.Name;
// set Species Name
if ( aProperty.Name == "Name" )
{
if (aSBMLModel.getLevel() == 1)
{
}
else if (aSBMLModel.getLevel() == 2)
{
aSpecies.setName( (string)aProperty.Value );
}
}
// set Species Value
else if ( aProperty.Name == "Value" )
{
// aMolarValue = convertToMoleUnit(
// anEml.getEntityProperty( aFullPN )[0] )
aSpecies.setInitialAmount( (double)aProperty.Value / 6.0221367e+23 );
}
// set Species Constant
else if ( aProperty.Name == "Fixed" )
{
aSpecies.setConstant(System.Convert.ToBoolean((int)aProperty.Value));
}
// set Concentration by rule
else if ( aProperty.Name == "MolarConc" )
{
// XXX: units are just eventually correct here, because
// SBML falls back to mole and liter for substance and
// volume of the species if these are unspecified.
if (aSBMLModel.getLevel() == 1)
{
double compVol;
if (aCurrentCompartmentObj != null)
compVol = aCurrentCompartmentObj.getVolume();
else
compVol = 1.0;
double propValue = (double)aProperty.Value;
aSpecies.setInitialAmount( compVol * propValue );
}
else // SBML lv.2
{
aSpecies.setInitialConcentration( (double)aProperty.Value );
}
}
else
{
Trace.WriteLine("Unrepresentable property; " + aFullPN);
//throw new EcellException("Unrepresentable property: " + aFullPN);
}
}
}
}
}
private static void createReaction(EcellObject anEml, Model aSBMLModel)
{
EcellProcess aProcess = (EcellProcess)anEml;
List<EcellReference> aVariableReferenceList = aProcess.ReferenceList;
string anExpression = aProcess.Expression;
// ------------------
// make Rule object
// ------------------
if ( anEml.ParentSystemID == "/SBMLRule" )
{
// get Process Class
anExpression = convertExpression(
anExpression,
aVariableReferenceList,
aProcess.ParentSystemID);
if( aProcess.Classname == ProcessConstants.ExpressionAlgebraicProcess )
{
// create AlgebraicRule object
AlgebraicRule anAlgebraicRule = aSBMLModel.createAlgebraicRule();
// set AlgebraicRule Formula
anAlgebraicRule.setFormula( anExpression );
}
else if( aProcess.Classname == ProcessConstants.ExpressionAssignmentProcess )
{
foreach(EcellReference aVariableReference in aVariableReferenceList)
{
if ( aVariableReference.Coefficient != 0 )
{
// create AssignmentRule object
AssignmentRule anAssignmentRule =aSBMLModel.createAssignmentRule();
// set AssignmentRule Formula
anAssignmentRule.setFormula( aVariableReference.Coefficient.ToString() + "* ( " + anExpression + ")" );
string aVariableID = getVariableReferenceId( aVariableReference.FullID, aProcess.ParentSystemID );
anAssignmentRule.setVariable( aVariableID );
}
}
}
else if( aProcess.Classname == ProcessConstants.ExpressionFluxProcess )
{
foreach(EcellReference aVariableReference in aVariableReferenceList)
{
if ( aVariableReference.Coefficient != 0 )
{
// create AssignmentRule object
RateRule aRateRule = aSBMLModel.createRateRule();
// set AssignmentRule Formula
aRateRule.setFormula( aVariableReference.Coefficient + "* ( " + anExpression + ")" );
string aVariableID = getVariableReferenceId( aVariableReference.FullID, aProcess.ParentSystemID );
aRateRule.setVariable( aVariableID );
}
}
}
else
{
throw new EcellException("The type of Process must be Algebraic, Assignment, Flux Processes: " + aProcess.Key);
}
}
// ----------------------
// make Reaction object
// ----------------------
else
{
// create Parameter object
Reaction aReaction = aSBMLModel.createReaction();
// create KineticLaw Object
KineticLaw aKineticLaw = aSBMLModel.createKineticLaw();
// set Reaction ID
if (aSBMLModel.getLevel() == 1)
aReaction.setName( anEml.LocalID );
if (aSBMLModel.getLevel() == 2)
aReaction.setId( anEml.LocalID );
foreach(EcellData aProperty in anEml.Value)
{
if (!aProperty.Loadable)
continue;
string aFullPN = aProcess.FullID + ":" + aProperty.Name;
// set Name property ( Name )
if ( aProperty.Name == "Name" )
{
// set Reaction Name
if (aSBMLModel.getLevel() == 1)
{
}
else if (aSBMLModel.getLevel() == 2)
aReaction.setName( (string)aProperty.Value );
}
// set Expression property ( KineticLaw Formula )
else if ( aProperty.Name == "Expression")
{
// convert Expression of the ECELL format to
// SBML kineticLaw formula
// setExpressionAnnotation( aKineticLaw, anExpression );
bool aDelayFlag = false;
anExpression = convertExpression(anExpression,
aVariableReferenceList,
aProcess.ParentSystemID);
// get Current System Id
string CompartmentOfReaction = "";
foreach (EcellReference aVariableReference in aVariableReferenceList)
{
if (aVariableReference.Coefficient == 0)
continue;
CompartmentOfReaction = getCompartmentID(aVariableReference.FullID, aProcess.ParentSystemID);
}
// set KineticLaw Formula
if ( aDelayFlag == false )
aKineticLaw.setFormula( anExpression );
else
{
ASTNode anASTNode = libsbml.libsbml.parseFormula( anExpression );
anASTNode = setDelayType( anASTNode );
aKineticLaw.setMath( anASTNode );
}
}
// set VariableReference property ( SpeciesReference )
else if ( aProperty.Name == "VariableReferenceList" )
{
// make a flag. Because SBML model is defined
// both Product and Reactant. This flag is required
// in order to judge whether the Product and the
// Reactant are defined.
bool aReactantFlag = false;
bool aProductFlag = false;
foreach(EcellReference aVariableReference in aVariableReferenceList)
{
// --------------------------------
// add Reactants to Reaction object
// --------------------------------
if ( aVariableReference.Coefficient < 0 )
{
// change the Reactant Flag
aReactantFlag = true;
// create Reactant object
SpeciesReference aReactant = aSBMLModel.createReactant();
// set Species Id to Reactant object
string aSpeciesReferenceId = getVariableReferenceId
( aVariableReference.FullID,
aProcess.ParentSystemID );
aReactant.setSpecies( aSpeciesReferenceId );
// set Stoichiometry
aReactant.setStoichiometry( -aVariableReference.Coefficient );
}
// -------------------------------
// add Products to Reaction object
// -------------------------------
else if ( aVariableReference.Coefficient > 0 )
{
// change the Product Flag
aProductFlag = true;
// create Product object
SpeciesReference aProduct = aSBMLModel.createProduct();
// set Species Id
string aSpeciesReferenceId = getVariableReferenceId
( aVariableReference.FullID,
aProcess.ParentSystemID );
aProduct.setSpecies( aSpeciesReferenceId );
// set Stoichiometry
aProduct.setStoichiometry( aVariableReference.Coefficient );
}
// --------------------------------
// add Modifiers to Reaction object
// --------------------------------
else
{
// create Modifier object
ModifierSpeciesReference aModifier = aSBMLModel.createModifier();
// set Species Id to Modifier object
string aVariableReferenceId = getVariableReferenceId( aVariableReference.FullID, aProcess.ParentSystemID );
aModifier.setSpecies( aVariableReferenceId );
}
}
// set EmptySet Species, because if it didn"t define,
// Reactant or Product can not be defined.
//if (!aReactantFlag)
//{
// // create Reactant object
// SpeciesReference aReactant = aSBMLModel.createReactant();
// // set Species Id to Reactant object
// aReactant.setSpecies("EmptySet");
// // set Stoichiometry
// aReactant.setStoichiometry(0);
//}
//else if (!aProductFlag)
//{
// // create Product object
// SpeciesReference aProduct = aSBMLModel.createProduct();
// // set Species Id
// aProduct.setSpecies("EmptySet");
// // set Stoichiometry
// aProduct.setStoichiometry(0);
//}
}
// These properties are not defined in SBML Lv2
else if ( aProperty.Name == "Priority" ||
aProperty.Name == "Activity" ||
aProperty.Name == "IsContinuous" ||
aProperty.Name == "StepperID" ||
aProperty.Name == "FireMethod" ||
aProperty.Name == "InitializeMethod" )
{
continue;
}
else
{
// create Parameter Object (Local)
Parameter aParameter = aSBMLModel.createKineticLawParameter();
// set Parameter ID
aParameter.setId( aProperty.Name );
// set Parameter Value
aParameter.setValue((double)aProperty.Value);
}
}
// add KineticLaw Object to Reaction Object
aReaction.setKineticLaw( aKineticLaw );
}
}