/* convert from L1 to L3 */
void
Model::convertL3ToL1 ()
{
//
// Level 3 allows a model to be specified without a Compartment. However
// this is not valid in Level 1. Thus if a L3 model has no Compartment
// one must be included
//
if (getNumCompartments() == 0)
{
createCompartment()->setId(ASSIGNED_COMPARTMENT);
}
dealWithModelUnits();
dealWithAssigningL1Stoichiometry(*this, false);
for (unsigned int i = 0; i < getNumReactions(); i++)
{
Reaction *r = getReaction(i);
if (r->isSetKineticLaw())
{
KineticLaw *kl = r->getKineticLaw();
for (unsigned int j = 0; j < kl->getNumLocalParameters(); j++)
{
Parameter *lp = new Parameter(getLevel(), getVersion());
(*lp) = *(kl->getLocalParameter(j));
kl->addParameter(lp);
}
}
}
}
END_TEST
START_TEST ( test_Reaction_parent_NULL )
{
SBMLDocument *d = new SBMLDocument();
Model *m = d->createModel();
Reaction *c = m->createReaction();
SpeciesReference *sr = c->createReactant();
KineticLaw *kl = c->createKineticLaw();
fail_unless(c->getAncestorOfType(SBML_MODEL) == m);
fail_unless (c->getSBMLDocument() == d);
fail_unless(sr->getAncestorOfType(SBML_REACTION) == c);
fail_unless(kl->getAncestorOfType(SBML_REACTION) == c);
Reaction *c1 = c->clone();
delete d;
fail_unless(c1->getAncestorOfType(SBML_MODEL) == NULL);
fail_unless(c1->getParentSBMLObject() == NULL);
fail_unless (c1->getSBMLDocument() == NULL);
SpeciesReference *sr1 = c1->getReactant(0);
fail_unless(sr1->getAncestorOfType(SBML_MODEL) == NULL);
fail_unless(sr1->getAncestorOfType(SBML_REACTION) == c1);
fail_unless (sr1->getSBMLDocument() == NULL);
fail_unless(c1->getKineticLaw()->getAncestorOfType(SBML_MODEL) == NULL);
fail_unless(c1->getKineticLaw()->getAncestorOfType(SBML_REACTION) == c1);
fail_unless (c1->getKineticLaw()->getSBMLDocument() == NULL);
delete c1;
}
void checkReactions(Model* model, set<string>& components, set<string>& tests, const map<string, vector<double> >& results, int type)
{
if (model->getNumReactions() > 0) {
components.insert("Reaction");
for (unsigned int r=0; r<model->getNumReactions(); r++) {
Reaction* rxn = model->getReaction(r);
if (rxn->isSetFast() && rxn->getFast()) {
tests.insert("FastReaction");
}
if (rxn->isSetReversible() && rxn->getReversible()) {
if (type!=1) {
tests.insert("ReversibleReaction [?]");
}
}
ListOfSpeciesReferences* reactants = rxn->getListOfReactants();
checkSpeciesRefs(model, reactants, components, tests, results);
ListOfSpeciesReferences* products = rxn->getListOfProducts();
checkSpeciesRefs(model, products, components, tests, results);
if (rxn->isSetKineticLaw()) {
KineticLaw* kl = rxn->getKineticLaw();
if (kl->getNumParameters() > 0) {
tests.insert("LocalParameters");
}
if (kl->isSetMath() == false) {
tests.insert("NoMathML");
}
}
}
}
}
END_TEST
START_TEST ( test_KineticLaw )
{
KineticLaw* kl = new KineticLaw(2, 4);
fail_unless (kl->hasRequiredAttributes());
delete kl;
}
/* adds species referred to in a KineticLaw to the ListOfModifiers
* this will only be applicable when up converting an L1 model
*/
void
Model::addModifiers ()
{
//
// Level 2/3 has a listOfModifiers associated with a Reaction
// which are not listed in a L1 Model.
// For each symbol in the Reaction's KineticLaw,
// that symbol is a modifier iff:
//
// 1. It is defined as a Species in the Model
// 2. It is not a Reactant or Product in this Reaction.
//
// Thus modifiers must be added where appropriate.
//
const char *id;
unsigned int size;
unsigned int n, l;
const ASTNode *node;
List *names;
KineticLaw* kl;
for (n = 0; n < getNumReactions(); n++)
{
kl = getReaction(n)->getKineticLaw();
if (kl == NULL || kl->isSetMath() == false) continue;
node = kl->getMath();
names = node->getListOfNodes((ASTNodePredicate) ASTNode_isName);
size = names->getSize();
for (l = 0; l < size; l++)
{
node = (ASTNode *) names->get(l);
id = node->getName();
// 1. It is an AST_NAME (not AST_NAME_TIME), and
if (node->getType() != AST_NAME) continue;
// 2. It refers to a Species in this Model, and
if (id == NULL || getSpecies(id) == NULL) continue;
// 3. It is not a Reactant, Product, or (already) a Modifier
if (getReaction(n)->getReactant(id) != NULL) continue;
if (getReaction(n)->getProduct (id) != NULL) continue;
if (getReaction(n)->getModifier(id) != NULL) continue;
getReaction(n)->createModifier()->setSpecies(id);
}
delete names;
}
}
END_TEST
START_TEST ( test_KineticLaw_parent_create )
{
Reaction * r = new Reaction(2, 4);
KineticLaw* kl = r->createKineticLaw();
fail_unless(r == kl->getParentSBMLObject());
delete r;
}
END_TEST
START_TEST ( test_KineticLaw_parent_create_model )
{
Model *m = new Model(2, 4);
Reaction * r = m->createReaction();
KineticLaw* kl = r->createKineticLaw();
fail_unless(r == kl->getParentSBMLObject());
fail_unless(r == r->getKineticLaw()->getParentSBMLObject());
delete r;
}
END_TEST
START_TEST ( test_KineticLaw_L1 )
{
KineticLaw* kl = new KineticLaw(1, 2);
fail_unless (!(kl->hasRequiredAttributes()));
kl->setFormula("kl");
fail_unless (kl->hasRequiredAttributes());
delete kl;
}
END_TEST
START_TEST ( test_KineticLaw )
{
KineticLaw* kl = new KineticLaw(2, 4);
fail_unless (!(kl->hasRequiredElements()));
kl->setMath(SBML_parseFormula("kl"));
fail_unless (kl->hasRequiredElements());
delete kl;
}
void
convertPow(SBMLDocument* doc,
bool shouldChangePow,
bool inlineCompartmentSizes)
{
Model* model = SBMLDocument_getModel(doc);
if (model == NULL)
{
return;
}
std::map<string, double> compartmentValueMap;
if (inlineCompartmentSizes)
{
for(unsigned int i = 0; i < model->getNumCompartments(); ++i)
{
Compartment* c = model->getCompartment(i);
compartmentValueMap[c->getId()] = c->getSize();
}
}
for(unsigned int i = 0; i < model->getNumReactions(); ++i)
{
Reaction* r = model->getReaction(i);
KineticLaw* kl = r->getKineticLaw();
const char* strKineticFormula;
if (kl == NULL)
{
strKineticFormula = "";
}
else
{
strKineticFormula = KineticLaw_getFormula(kl);
if (strKineticFormula == NULL)
{
continue;
}
}
ASTNode* ast_Node = SBML_parseFormula (strKineticFormula);
if (ast_Node != NULL)
{
changePow(ast_Node, compartmentValueMap, shouldChangePow);
kl->setMath (ast_Node);
}
delete ast_Node;
}
}
void createKineticLawForReaction(Reaction* reaction)
{
if (reaction == NULL)
return;
reaction->unsetKineticLaw();
KineticLaw *law = reaction->getKineticLaw();
if (law == NULL)
{
law = reaction->createKineticLaw();
LocalParameter* fluxValue = law->createLocalParameter();
fluxValue->initDefaults();
fluxValue->setId("FLUX_VALUE");
fluxValue->setValue(0);
fluxValue->setUnits("dimensionless");
ASTNode* astn = SBML_parseFormula("FLUX_VALUE");
law->setMath(astn);
delete astn;
}
LocalParameter* LB = law->getLocalParameter("LOWER_BOUND");
if (LB == NULL)
{
LB = law->createLocalParameter();
LB->initDefaults();
LB->setId("LOWER_BOUND");
LB->setUnits("dimensionless");
LB->setValue(-std::numeric_limits<double>::infinity());
}
LocalParameter* UB = law->getLocalParameter("UPPER_BOUND");
if (UB == NULL)
{
UB = law->createLocalParameter();
UB->initDefaults();
UB->setId("UPPER_BOUND");
UB->setUnits("dimensionless");
LB->setValue(std::numeric_limits<double>::infinity());
}
LocalParameter* param = law->getLocalParameter("OBJECTIVE_COEFFICIENT");
if (param == NULL)
{
param = law->createLocalParameter();
param->initDefaults();
param->setId("OBJECTIVE_COEFFICIENT");
param->setUnits("dimensionless");
param->setValue(0);
}
}
void
Model::convertParametersToLocals(unsigned int level, unsigned int version)
{
for (unsigned int i = 0; i < getNumReactions(); i++)
{
Reaction *r = getReaction(i);
if (r->isSetKineticLaw())
{
KineticLaw *kl = r->getKineticLaw();
for (unsigned int j = 0; j < kl->getNumParameters(); j++)
{
LocalParameter *lp = new LocalParameter(level, version);
(*lp) = *(kl->getParameter(j));
kl->addLocalParameter(lp);
}
}
}
}
void updateKineticLawFromBound(Reaction* reaction, FluxBound* current)
{
if (reaction == NULL || current == NULL)
return;
const string operation = current -> getOperation();
KineticLaw *law = reaction->getKineticLaw();
LocalParameter* LB = law->getLocalParameter("LOWER_BOUND");
LocalParameter* UB = law->getLocalParameter("UPPER_BOUND");
if (operation == "less" || operation == "lessEqual" || operation == "equal")
{
UB->setValue(current->getValue());
}
if (operation == "greater" || operation == "greaterEqual" || operation == "equal")
{
LB->setValue(current->getValue());
}
}
END_TEST
START_TEST ( test_KineticLaw_Parameter_parent_create_model )
{
Model *m = new Model(2, 4);
Reaction *r = m->createReaction();
KineticLaw* kl = m->createKineticLaw();
Parameter * p = m->createKineticLawParameter();
fail_unless(kl->getNumParameters() == 1);
ListOfParameters *lop = kl->getListOfParameters();
fail_unless(r == kl->getParentSBMLObject());
fail_unless(kl == lop->getParentSBMLObject());
fail_unless(lop == p->getParentSBMLObject());
fail_unless(lop == kl->getParameter(0)->getParentSBMLObject());
delete kl;
}
END_TEST
START_TEST ( test_KineticLaw_parent_NULL )
{
Reaction * r = new Reaction(2, 4);
KineticLaw *kl = r->createKineticLaw();
Parameter *p = kl->createParameter();
fail_unless(r == kl->getParentSBMLObject());
fail_unless(r == p->getAncestorOfType(SBML_REACTION));
fail_unless(kl == p->getAncestorOfType(SBML_KINETIC_LAW));
KineticLaw *kl1 = kl->clone();
fail_unless(kl1->getParentSBMLObject() == NULL);
fail_unless(kl1->getParameter(0)->getAncestorOfType(SBML_REACTION) == NULL);
fail_unless(kl1 == kl1->getParameter(0)->getAncestorOfType(SBML_KINETIC_LAW));
delete r;
}
END_TEST
START_TEST (test_WriteL3SBML_KineticLaw_ListOfParameters)
{
const char* expected =
"<kineticLaw>\n"
" <listOfLocalParameters>\n"
" <localParameter id=\"n\" value=\"1.2\"/>\n"
" </listOfLocalParameters>\n"
"</kineticLaw>";
KineticLaw *kl = D->createModel()->createReaction()->createKineticLaw();
LocalParameter *p = kl->createLocalParameter();
p->setId("n");
p->setValue(1.2);
char* sbml = kl->toSBML();
fail_unless( equals(expected, sbml) );
safe_free(sbml);
}
void setObjectiveCoefficient(FbcModelPlugin* plugin, Model* model)
{
if (plugin == NULL || model == NULL)
return;
Objective* obj = plugin->getActiveObjective();
if (obj == NULL)
return;
for (unsigned int i = 0; i < obj->getNumFluxObjectives(); ++i)
{
FluxObjective* fluxObj = obj->getFluxObjective(i);
if (fluxObj == NULL)
continue;
Reaction* reaction = model->getReaction(fluxObj->getReaction());
if (reaction == NULL)
continue;
KineticLaw* law = reaction->getKineticLaw();
if (law == NULL)
continue;
LocalParameter* param = law->getLocalParameter("OBJECTIVE_COEFFICIENT");
param->setValue(fluxObj->getCoefficient());
}
}
/* convert from L1 to L3 */
void
Model::convertL3ToL2 (bool strict)
{
dealWithModelUnits();
dealWithStoichiometry();
dealWithEvents(strict);
for (unsigned int i = 0; i < getNumReactions(); i++)
{
Reaction *r = getReaction(i);
if (r->isSetKineticLaw())
{
KineticLaw *kl = r->getKineticLaw();
for (unsigned int j = 0; j < kl->getNumLocalParameters(); j++)
{
Parameter *lp = new Parameter(getLevel(), getVersion());
(*lp) = *(kl->getLocalParameter(j));
kl->addParameter(lp);
}
}
}
}
int Submodel::convertTimeAndExtentWith(const ASTNode* tcf, const ASTNode* xcf, const ASTNode* klmod)
{
if (tcf==NULL && xcf==NULL) return LIBSBML_OPERATION_SUCCESS;
Model* model = getInstantiation();
if (model==NULL) {
//getInstantiation sets its own error messages.
return LIBSBML_OPERATION_FAILED;
}
ASTNode tcftimes(AST_TIMES);
ASTNode tcfdiv(AST_DIVIDE);
if (tcf != NULL) {
tcftimes.addChild(tcf->deepCopy());
tcfdiv.addChild(tcf->deepCopy());
}
ASTNode rxndivide(AST_DIVIDE);
if (klmod != NULL) {
ASTNode rxnref(AST_NAME);
rxndivide.addChild(rxnref.deepCopy());
rxndivide.addChild(klmod->deepCopy());
}
List* allElements = model->getAllElements();
for (ListIterator iter = allElements->begin(); iter != allElements->end(); ++iter)
{
SBase* element = static_cast<SBase*>(*iter);
assert(element != NULL);
ASTNode* ast1 = NULL;
ASTNode* ast2 = NULL;
Constraint* constraint = NULL;
Delay* delay = NULL;
EventAssignment* ea = NULL;
InitialAssignment* ia = NULL;
KineticLaw* kl = NULL;
Priority* priority = NULL;
RateRule* rrule = NULL;
Rule* rule = NULL;
Submodel* submodel = NULL;
Trigger* trigger = NULL;
string cf = "";
//Reaction math will be converted below, in the bits with the kinetic law. But because of that, we need to handle references *to* the reaction: even if it has no kinetic law, the units have changed, and this needs to be reflected by the flattening routine.
if (rxndivide.getNumChildren() != 0 && element->getTypeCode()==SBML_REACTION && element->isSetId()) {
rxndivide.getChild(0)->setName(element->getId().c_str());
for (ListIterator iter = allElements->begin(); iter != allElements->end(); ++iter)
{
SBase* subelement = static_cast<SBase*>(*iter);
subelement->replaceSIDWithFunction(element->getId(), &rxndivide);
}
}
//Submodels need their timeConversionFactor and extentConversionFactor attributes converted. We're moving top-down, so all we need to do here is fix the conversion factor attributes themselves, pointing them to new parameters if need be.
if ((tcf !=NULL || xcf != NULL) && element->getTypeCode()==SBML_COMP_SUBMODEL) {
submodel = static_cast<Submodel*>(element);
if (tcf != NULL) {
if (submodel->isSetTimeConversionFactor()) {
createNewConversionFactor(cf, tcf, submodel->getTimeConversionFactor(), model);
submodel->setTimeConversionFactor(cf);
}
else {
submodel->setTimeConversionFactor(tcf->getName());
}
}
if (xcf != NULL) {
if (submodel->isSetExtentConversionFactor()) {
createNewConversionFactor(cf, xcf, submodel->getExtentConversionFactor(), model);
submodel->setExtentConversionFactor(cf);
}
else {
submodel->setExtentConversionFactor(xcf->getName());
}
}
}
if (tcf==NULL) {
if (klmod !=NULL && element->getTypeCode()==SBML_KINETIC_LAW) {
kl = static_cast<KineticLaw*>(element);
if (kl->isSetMath()) {
ast1 = new ASTNode(AST_TIMES);
ast1->addChild(klmod->deepCopy());
ast1->addChild(kl->getMath()->deepCopy());
kl->setMath(ast1);
delete ast1;
}
}
}
else {
// All math 'time' and 'delay' csymbols must still be converted.
// Also, several constructs are modified directly.
switch(element->getTypeCode()) {
//This would be a WHOLE LOT SIMPLER if there was a 'hasMath' class in libsbml. But even so, it would have to
// handle the kinetic laws, rate rules, and delays separately.
case SBML_KINETIC_LAW:
//Kinetic laws are multiplied by 'klmod'.
kl = static_cast<KineticLaw*>(element);
ast1 = kl->getMath()->deepCopy();
convertCSymbols(ast1, &tcfdiv, &tcftimes);
if (klmod !=NULL) {
kl = static_cast<KineticLaw*>(element);
if (kl->isSetMath()) {
ast2 = new ASTNode(AST_TIMES);
ast2->addChild(klmod->deepCopy());
ast2->addChild(ast1);
kl->setMath(ast2);
delete ast2;
}
}
else {
kl->setMath(ast1);
delete ast1;
}
break;
case SBML_DELAY:
//Delays are multiplied by the time conversion factor.
delay = static_cast<Delay*>(element);
if (delay->isSetMath()) {
ast1 = delay->getMath()->deepCopy();
convertCSymbols(ast1, &tcfdiv, &tcftimes);
tcftimes.addChild(ast1);
delay->setMath(&tcftimes);
tcftimes.removeChild(1);
delete ast1;
}
break;
case SBML_RATE_RULE:
//Rate rules are divided by the time conversion factor.
rrule = static_cast<RateRule*>(element);
if (rrule->isSetMath()) {
ast1 = rrule->getMath()->deepCopy();
tcfdiv.insertChild(0, ast1);
rrule->setMath(&tcfdiv);
tcfdiv.removeChild(0);
delete ast1;
}
//Fall through to:
case SBML_ASSIGNMENT_RULE:
case SBML_ALGEBRAIC_RULE:
//Rules in general need csymbols converted.
rule = static_cast<Rule*>(element);
if (rule->isSetMath()) {
ast1 = rule->getMath()->deepCopy();
convertCSymbols(ast1, &tcfdiv, &tcftimes);
rule->setMath(ast1);
delete ast1;
}
break;
case SBML_EVENT_ASSIGNMENT:
//Event assignments need csymbols converted.
ea = static_cast<EventAssignment*>(element);
if (ea->isSetMath()) {
ast1 = ea->getMath()->deepCopy();
convertCSymbols(ast1, &tcfdiv, &tcftimes);
ea->setMath(ast1);
delete ast1;
}
break;
case SBML_INITIAL_ASSIGNMENT:
//Initial assignments need csymbols converted.
ia = static_cast<InitialAssignment*>(element);
if (ia->isSetMath()) {
ast1 = ia->getMath()->deepCopy();
convertCSymbols(ast1, &tcfdiv, &tcftimes);
ia->setMath(ast1);
delete ast1;
}
break;
case SBML_CONSTRAINT:
//Constraints need csymbols converted.
constraint = static_cast<Constraint*>(element);
if (constraint->isSetMath()) {
ast1 = constraint->getMath()->deepCopy();
convertCSymbols(ast1, &tcfdiv, &tcftimes);
constraint->setMath(ast1);
delete ast1;
}
break;
case SBML_PRIORITY:
//Priorities need csymbols converted.
priority = static_cast<Priority*>(element);
if (priority->isSetMath()) {
ast1 = priority->getMath()->deepCopy();
convertCSymbols(ast1, &tcfdiv, &tcftimes);
priority->setMath(ast1);
delete ast1;
}
break;
case SBML_TRIGGER:
//Triggers need csymbols converted.
trigger = static_cast<Trigger*>(element);
if (trigger->isSetMath()) {
ast1 = trigger->getMath()->deepCopy();
convertCSymbols(ast1, &tcfdiv, &tcftimes);
trigger->setMath(ast1);
delete ast1;
}
break;
default:
//Do nothing! If we wanted to call a plugin routine, this would be the place. The only other alternative is to #ifdef some code in here that deals with the math-containing package objects explicitly. Which might be the best option, all told.
break;
}
}
}
delete allElements;
return LIBSBML_OPERATION_SUCCESS;
}
int
main (int argc, char* argv[])
{
if (argc != 2)
{
cout << endl << "Usage: printNotes filename" << endl << endl;
return 1;
}
unsigned int i,j;
const char* filename = argv[1];
SBMLDocument* document;
SBMLReader reader;
document = reader.readSBML(filename);
unsigned int errors = document->getNumErrors();
cout << endl;
cout << "filename: " << filename << endl;
cout << endl;
if(errors > 0)
{
document->printErrors(cerr);
delete document;
return errors;
}
/* Model */
Model* m = document->getModel();
printNotes(m);
for(i=0; i < m->getNumReactions(); i++)
{
Reaction* re = m->getReaction(i);
printNotes(re);
/* SpeciesReference (Reacatant) */
for(j=0; j < re->getNumReactants(); j++)
{
SpeciesReference* rt = re->getReactant(j);
if (rt->isSetNotes()) cout << " ";
printNotes(rt, (rt->isSetSpecies() ? rt->getSpecies() : std::string("")) );
}
/* SpeciesReference (Product) */
for(j=0; j < re->getNumProducts(); j++)
{
SpeciesReference* rt = re->getProduct(j);
if (rt->isSetNotes()) cout << " ";
printNotes(rt, (rt->isSetSpecies() ? rt->getSpecies() : std::string("")) );
}
/* ModifierSpeciesReference (Modifier) */
for(j=0; j < re->getNumModifiers(); j++)
{
ModifierSpeciesReference* md = re->getModifier(j);
if (md->isSetNotes()) cout << " ";
printNotes(md, (md->isSetSpecies() ? md->getSpecies() : std::string("")) );
}
/* Kineticlaw */
if(re->isSetKineticLaw())
{
KineticLaw* kl = re->getKineticLaw();
if (kl->isSetNotes()) cout << " ";
printNotes(kl);
/* Parameter */
for(j=0; j < kl->getNumParameters(); j++)
{
Parameter* pa = kl->getParameter(j);
if (pa->isSetNotes()) cout << " ";
printNotes(pa);
}
}
}
/* Species */
for(i=0; i < m->getNumSpecies(); i++)
{
Species* sp = m->getSpecies(i);
printNotes(sp);
}
/* Compartment */
for(i=0; i < m->getNumCompartments(); i++)
{
Compartment* sp = m->getCompartment(i);
printNotes(sp);
}
/* FunctionDefinition */
for(i=0; i < m->getNumFunctionDefinitions(); i++)
{
FunctionDefinition* sp = m->getFunctionDefinition(i);
printNotes(sp);
}
/* UnitDefinition */
for(i=0; i < m->getNumUnitDefinitions(); i++)
{
UnitDefinition* sp = m->getUnitDefinition(i);
printNotes(sp);
}
/* Parameter */
for(i=0; i < m->getNumParameters(); i++)
{
Parameter* sp = m->getParameter(i);
printNotes(sp);
}
/* Rule */
for(i=0; i < m->getNumRules(); i++)
{
Rule* sp = m->getRule(i);
printNotes(sp);
}
/* InitialAssignment */
for(i=0; i < m->getNumInitialAssignments(); i++)
{
InitialAssignment* sp = m->getInitialAssignment(i);
printNotes(sp);
}
/* Event */
for(i=0; i < m->getNumEvents(); i++)
{
Event* sp = m->getEvent(i);
printNotes(sp);
/* Trigger */
if(sp->isSetTrigger())
{
const Trigger* tg = sp->getTrigger();
if (tg->isSetNotes()) cout << " ";
printNotes(const_cast<Trigger*>(tg));
}
/* Delay */
if(sp->isSetDelay())
{
const Delay* dl = sp->getDelay();
if (dl->isSetNotes()) cout << " ";
printNotes(const_cast<Delay*>(dl));
}
/* EventAssignment */
for(j=0; j < sp->getNumEventAssignments(); j++)
{
EventAssignment* ea = sp->getEventAssignment(j);
if (ea->isSetNotes()) cout << " ";
printNotes(ea);
}
}
/* SpeciesType */
for(i=0; i < m->getNumSpeciesTypes(); i++)
{
SpeciesType* sp = m->getSpeciesType(i);
printNotes(sp);
}
/* Constraint */
for(i=0; i < m->getNumConstraints(); i++)
{
Constraint* sp = m->getConstraint(i);
printNotes(sp);
}
delete document;
return errors;
}
//static
void SBMLUtils::collectIds(Model* pModel, std::map<std::string, const SBase*>& ids, std::map<std::string, const SBase*>& metaIds)
{
if (pModel != NULL)
{
// the model itself
SBase* pSBase = NULL;
std::string id;
if (pModel->isSetId())
{
id = pModel->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pModel->isSetMetaId())
{
id = pModel->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
// ListOfFunctionDefinitions
pSBase = pModel->getListOfFunctionDefinitions();
if (pSBase != NULL)
{
if (pSBase->isSetId())
{
id = pSBase->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
// all FunctionDefinitions
unsigned int i, iMax = pModel->getListOfFunctionDefinitions()->size();
for (i = 0; i < iMax; ++i)
{
pSBase = pModel->getListOfFunctionDefinitions()->get(i);
if (pSBase->isSetId())
{
id = pSBase->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
}
}
// ListOfUnitDefinition
pSBase = pModel->getListOfUnitDefinitions();
if (pSBase != NULL)
{
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
// all UnitDefinitions
// for each UnitDefinition: ListOfUnits, each Unit in ListOfUnits
unsigned int i, iMax = pModel->getListOfUnitDefinitions()->size();
for (i = 0; i < iMax; ++i)
{
/* UnitDefinitions have their ids in a different namespace
so we only consider meta ids.
*/
UnitDefinition* pUDef = pModel->getUnitDefinition(i);
assert(pUDef != NULL);
if (pUDef->isSetMetaId())
{
id = pUDef->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pUDef));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
ListOf* pList = pUDef->getListOfUnits();
if (pList != NULL)
{
if (pList->isSetMetaId())
{
id = pList->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pList));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
unsigned j, jMax = pList->size();
for (j = 0; j < jMax; ++j)
{
pSBase = pList->get(j);
assert(pSBase != NULL);
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
}
}
}
}
// ListOfCompartmentTypes
pSBase = pModel->getListOfCompartmentTypes();
if (pSBase != NULL)
{
if (pSBase->isSetId())
{
id = pSBase->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
// each compartment type
unsigned int i, iMax = pModel->getListOfCompartmentTypes()->size();
for (i = 0; i < iMax; ++i)
{
pSBase = pModel->getCompartmentType(i);
assert(pSBase != NULL);
if (pSBase->isSetId())
{
id = pSBase->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
}
}
// ListOfSpeciesTypes
pSBase = pModel->getListOfSpeciesTypes();
if (pSBase != NULL)
{
if (pSBase->isSetId())
{
id = pSBase->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
// each species type
unsigned int i, iMax = pModel->getListOfSpeciesTypes()->size();
for (i = 0; i < iMax; ++i)
{
pSBase = pModel->getSpeciesType(i);
assert(pSBase != NULL);
if (pSBase->isSetId())
{
id = pSBase->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
}
}
// ListOfCompartments
pSBase = pModel->getListOfCompartments();
if (pSBase != NULL)
{
if (pSBase->isSetId())
{
id = pSBase->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
// all compartments
unsigned int i, iMax = pModel->getListOfCompartments()->size();
for (i = 0; i < iMax; ++i)
{
pSBase = pModel->getCompartment(i);
assert(pSBase != NULL);
if (pSBase->isSetId())
{
id = pSBase->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
}
}
// ListOfSpecies
pSBase = pModel->getListOfSpecies();
if (pSBase != NULL)
{
if (pSBase->isSetId())
{
id = pSBase->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
// all species
unsigned int i, iMax = pModel->getListOfSpecies()->size();
for (i = 0; i < iMax; ++i)
{
pSBase = pModel->getSpecies(i);
assert(pSBase != NULL);
if (pSBase->isSetId())
{
id = pSBase->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
}
}
// ListOfParameters
pSBase = pModel->getListOfParameters();
if (pSBase != NULL)
{
if (pSBase->isSetId())
{
id = pSBase->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
// each parameter
unsigned int i, iMax = pModel->getListOfParameters()->size();
for (i = 0; i < iMax; ++i)
{
pSBase = pModel->getParameter(i);
assert(pSBase != NULL);
if (pSBase->isSetId())
{
id = pSBase->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
}
}
// ListOfInitialAssignments
pSBase = pModel->getListOfInitialAssignments();
if (pSBase != NULL)
{
if (pSBase->isSetId())
{
id = pSBase->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
// each initial assignment
unsigned int i, iMax = pModel->getListOfInitialAssignments()->size();
for (i = 0; i < iMax; ++i)
{
pSBase = pModel->getInitialAssignment(i);
assert(pSBase != NULL);
// initial assignments have no ids
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
}
}
// ListOfRules
pSBase = pModel->getListOfRules();
if (pSBase != NULL)
{
if (pSBase->isSetId())
{
id = pSBase->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
// each rule
unsigned int i, iMax = pModel->getListOfRules()->size();
for (i = 0; i < iMax; ++i)
{
pSBase = pModel->getRule(i);
assert(pSBase != NULL);
// rules don't have ids
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
}
}
// ListOfConstraints
pSBase = pModel->getListOfConstraints();
if (pSBase != NULL)
{
if (pSBase->isSetId())
{
id = pSBase->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
// each constraint
unsigned int i, iMax = pModel->getListOfConstraints()->size();
for (i = 0; i < iMax; ++i)
{
pSBase = pModel->getConstraint(i);
assert(pSBase != NULL);
// constraints don't have ids
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
}
}
// ListOfReactions
pSBase = pModel->getListOfReactions();
if (pSBase != NULL)
{
if (pSBase->isSetId())
{
id = pSBase->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
// all reactions
unsigned int i, iMax = pModel->getListOfReactions()->size();
for (i = 0; i < iMax; ++i)
{
Reaction* pReaction = pModel->getReaction(i);
assert(pReaction != NULL);
if (pReaction->isSetId())
{
id = pReaction->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pReaction));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pReaction->isSetMetaId())
{
id = pReaction->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pReaction));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
// for each reaction: ListOfSubstrates, each substrate, ListOfProducts, each
// Product, ListOfModifieres, each modifier, KineticLaw, ListOfparameters,
// each parameter
if (pReaction->getListOfReactants() != NULL)
{
pSBase = pReaction->getListOfReactants();
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
unsigned int j, jMax = pReaction->getListOfReactants()->size();
for (j = 0; j < jMax; ++j)
{
pSBase = pReaction->getReactant(j);
assert(pSBase != NULL);
// since L2V2 species references can have ids
if (pSBase->isSetId())
{
id = pSBase->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
}
}
if (pReaction->getListOfProducts() != NULL)
{
pSBase = pReaction->getListOfProducts();
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
unsigned int j, jMax = pReaction->getListOfProducts()->size();
for (j = 0; j < jMax; ++j)
{
pSBase = pReaction->getProduct(j);
assert(pSBase != NULL);
// since L2V2 species references can have ids
if (pSBase->isSetId())
{
id = pSBase->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
}
}
if (pReaction->getListOfModifiers() != NULL)
{
pSBase = pReaction->getListOfModifiers();
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
unsigned int j, jMax = pReaction->getListOfModifiers()->size();
for (j = 0; j < jMax; ++j)
{
pSBase = pReaction->getModifier(j);
assert(pSBase != NULL);
// since L2V2 species references can have ids
if (pSBase->isSetId())
{
id = pSBase->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
}
}
KineticLaw* pKLaw = pReaction->getKineticLaw();
if (pKLaw != NULL)
{
if (pKLaw->isSetMetaId())
{
id = pKLaw->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pKLaw));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
pSBase = pKLaw->getListOfParameters();
if (pSBase != NULL)
{
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
unsigned int j, jMax = pKLaw->getListOfParameters()->size();
for (j = 0; j < jMax; ++j)
{
pSBase = pKLaw->getParameter(j);
assert(pSBase != NULL);
// local parameters have their ids in a
// different namespace
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
}
}
}
}
}
// ListOfEvents
pSBase = pModel->getListOfEvents();
if (pSBase != NULL)
{
if (pSBase->isSetId())
{
id = pSBase->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pModel));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
// each event
unsigned int i, iMax = pModel->getListOfEvents()->size();
for (i = 0; i < iMax; ++i)
{
Event* pEvent = pModel->getEvent(i);
assert(pEvent != NULL);
if (pEvent->isSetId())
{
id = pEvent->getId();
if (ids.find(id) == ids.end())
{
ids.insert(std::pair<const std::string, const SBase*>(id, pEvent));
}
else
{
CCopasiMessage(CCopasiMessage::EXCEPTION, MCSBML + 68, id.c_str());
}
}
if (pEvent->isSetMetaId())
{
id = pEvent->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pEvent));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
// in each event Trigger,Delay,ListOfEventAssignments, each event assignment
if (pEvent->isSetTrigger())
{
pSBase = pEvent->getTrigger();
assert(pSBase != NULL);
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
}
if (pEvent->isSetDelay())
{
pSBase = pEvent->getDelay();
assert(pSBase != NULL);
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
}
if (pEvent->getListOfEventAssignments() != NULL)
{
pSBase = pEvent->getListOfEventAssignments();
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
unsigned int j, jMax = pEvent->getListOfEventAssignments()->size();
for (j = 0; j < jMax; ++j)
{
pSBase = pEvent->getEventAssignment(j);
assert(pSBase != NULL);
if (pSBase->isSetMetaId())
{
id = pSBase->getMetaId();
if (metaIds.find(id) == metaIds.end())
{
metaIds.insert(std::pair<const std::string, const SBase*>(id, pSBase));
}
else
{
CCopasiMessage(CCopasiMessage::WARNING, MCSBML + 67, id.c_str());
}
}
}
}
}
}
}
}
/**
* 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;
}
/**
*
* 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;
}
/** @cond doxygenLibsbmlInternal */
int
Replacing::updateIDs(SBase* oldnames, SBase* newnames)
{
int ret = LIBSBML_OPERATION_SUCCESS;
SBMLDocument* doc = getSBMLDocument();
if (oldnames->isSetId() && !newnames->isSetId()) {
if (doc) {
string error = "Unable to transform IDs in Replacing::updateIDs during replacement: the '" + oldnames->getId() + "' element's replacement does not have an ID set.";
doc->getErrorLog()->logPackageError("comp", CompMustReplaceIDs, getPackageVersion(), getLevel(), getVersion(), error, getLine(), getColumn());
}
return LIBSBML_INVALID_OBJECT;
}
if (oldnames->isSetMetaId() && !newnames->isSetMetaId()) {
if (doc) {
string error = "Unable to transform IDs in Replacing::updateIDs during replacement: the replacement of the element with metaid '" + oldnames->getMetaId() + "' does not have a metaid.";
doc->getErrorLog()->logPackageError("comp", CompMustReplaceMetaIDs, getPackageVersion(), getLevel(), getVersion(), error, getLine(), getColumn());
}
return LIBSBML_INVALID_OBJECT;
}
//LS DEBUG Somehow we need to check identifiers from other packages here (like spatial id's). How, exactly, is anyone's guess.
Model* replacedmod = const_cast<Model*>(CompBase::getParentModel(oldnames));
KineticLaw* replacedkl;
ASTNode newkl;
if (replacedmod==NULL) {
if (doc) {
string error = "Unable to transform IDs in Replacing::updateIDs during replacement: the replacement of '" + oldnames->getId() + "' does not have a valid model.";
doc->getErrorLog()->logPackageError("comp", CompModelFlatteningFailed, getPackageVersion(), getLevel(), getVersion(), error, getLine(), getColumn());
}
return LIBSBML_INVALID_OBJECT;
}
List* allElements = replacedmod->getAllElements();
string oldid = oldnames->getId();
string newid = newnames->getId();
if (!oldid.empty()) {
switch(oldnames->getTypeCode()) {
case SBML_UNIT_DEFINITION:
replacedmod->renameUnitSIdRefs(oldid, newid);
for (unsigned int e=0; e<allElements->getSize(); e++) {
SBase* element = static_cast<SBase*>(allElements->get(e));
element->renameUnitSIdRefs(oldid, newid);
}
break;
case SBML_LOCAL_PARAMETER:
replacedkl = static_cast<KineticLaw*>(oldnames->getAncestorOfType(SBML_KINETIC_LAW));
if (replacedkl->isSetMath()) {
newkl = *replacedkl->getMath();
newkl.renameSIdRefs(oldid, newid);
replacedkl->setMath(&newkl);
}
break;
case SBML_COMP_PORT:
break;
//LS DEBUG And here is where we would need some sort of way to check if the id wasn't an SId for some objects.
default:
replacedmod->renameSIdRefs(oldnames->getId(), newnames->getId());
for (unsigned int e=0; e<allElements->getSize(); e++) {
SBase* element = static_cast<SBase*>(allElements->get(e));
element->renameSIdRefs(oldid, newid);
}
}
}
string oldmetaid = oldnames->getMetaId();
string newmetaid = newnames->getMetaId();
if (oldnames->isSetMetaId()) {
replacedmod->renameMetaIdRefs(oldmetaid, newmetaid);
for (unsigned int e=0; e<allElements->getSize(); e++) {
SBase* element = static_cast<SBase*>(allElements->get(e));
element->renameMetaIdRefs(oldmetaid, newmetaid);
}
}
//LS DEBUG And here is where we would need some sort of way to check for ids that were not 'id' or 'metaid'.
delete allElements;
return ret;
}
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;
}
}
}
/**
*
* 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;
}
void test000009::test_references_to_species()
{
// load the CPS file
// export to SBML
// check the resulting SBML model
CCopasiDataModel* pDataModel = pCOPASIDATAMODEL;
std::istringstream iss(test000009::MODEL_STRING);
CPPUNIT_ASSERT(load_cps_model_from_stream(iss, *pDataModel) == true);
CPPUNIT_ASSERT(pDataModel->getModel() != NULL);
CPPUNIT_ASSERT(pDataModel->exportSBMLToString(NULL, 2, 3).empty() == false);
SBMLDocument* pDocument = pDataModel->getCurrentSBMLDocument();
CPPUNIT_ASSERT(pDocument != NULL);
Model* pModel = pDocument->getModel();
CPPUNIT_ASSERT(pModel != NULL);
// assert that there is only one compartment and
// assert the compartment is constant
CPPUNIT_ASSERT(pModel->getNumCompartments() == 1);
Compartment* pCompartment = pModel->getCompartment(0);
CPPUNIT_ASSERT(pCompartment->getConstant() == false);
CPPUNIT_ASSERT(pModel->getNumSpecies() == 2);
Species* pSpecies = pModel->getSpecies(1);
CPPUNIT_ASSERT(pSpecies->getHasOnlySubstanceUnits() == true);
pSpecies = pModel->getSpecies(0);
std::string idSpeciesA = pSpecies->getId();
CPPUNIT_ASSERT(pSpecies->getHasOnlySubstanceUnits() == true);
CPPUNIT_ASSERT(pModel->getNumRules() == 2);
// there are two rules, one is the rule for the compartment
AssignmentRule* pRule = dynamic_cast<AssignmentRule*>(pModel->getRule(0));
CPPUNIT_ASSERT(pRule != NULL);
CPPUNIT_ASSERT(pModel->getNumParameters() == 1);
Parameter* pParameter = pModel->getParameter(0);
CPPUNIT_ASSERT(pParameter != NULL);
if (pRule->getVariable() != pParameter->getId())
{
pRule = dynamic_cast<AssignmentRule*>(pModel->getRule(1));
}
CPPUNIT_ASSERT(pRule->getVariable() == pParameter->getId());
const ASTNode* pMath = pRule->getMath();
CPPUNIT_ASSERT(pMath != NULL);
// the expression should be the species divided by the volume
CPPUNIT_ASSERT(pMath->getType() == AST_DIVIDE);
CPPUNIT_ASSERT(pMath->getChild(0) != NULL);
CPPUNIT_ASSERT(pMath->getChild(0)->getType() == AST_NAME);
CPPUNIT_ASSERT(pMath->getChild(0)->getName() == pSpecies->getId());
CPPUNIT_ASSERT(pMath->getChild(1) != NULL);
CPPUNIT_ASSERT(pMath->getChild(1)->getType() == AST_NAME);
CPPUNIT_ASSERT(pMath->getChild(1)->getName() == pCompartment->getId());
CPPUNIT_ASSERT(pModel->getNumReactions() == 2);
Reaction* pReaction = pModel->getReaction(0);
// make sure this is reaction A ->
CPPUNIT_ASSERT(pReaction != NULL);
CPPUNIT_ASSERT(pReaction->getNumReactants() == 1);
CPPUNIT_ASSERT(pReaction->getNumProducts() == 0);
// check if all references in the kinetic law are unmodified
// math element must be a multiplication of the mass action term by
// the compartment volume
// the mass action term is a multiplication of the parameter node by
// the species node
// the code that multiplies the reaction by the compartments volume
// recognizes the division of the species by the compartment and cancels
// those two
CPPUNIT_ASSERT(pReaction->isSetKineticLaw() == true);
KineticLaw* pLaw = pReaction->getKineticLaw();
CPPUNIT_ASSERT(pLaw != NULL);
CPPUNIT_ASSERT(pLaw->isSetMath() == true);
pMath = pLaw->getMath();
CPPUNIT_ASSERT(pMath->getType() == AST_TIMES);
CPPUNIT_ASSERT(pMath->getNumChildren() == 2);
CPPUNIT_ASSERT(pMath->getChild(0)->getType() == AST_NAME);
CPPUNIT_ASSERT(pMath->getChild(0)->getName() == std::string("k1"));
CPPUNIT_ASSERT(pMath->getChild(1) != NULL);
CPPUNIT_ASSERT(pMath->getChild(1)->getType() == AST_NAME);
CPPUNIT_ASSERT(pMath->getChild(1)->getName() == idSpeciesA);
pReaction = pModel->getReaction(1);
// make sure this is reaction A -> S
CPPUNIT_ASSERT(pReaction != NULL);
CPPUNIT_ASSERT(pReaction->getNumReactants() == 1);
CPPUNIT_ASSERT(pReaction->getNumProducts() == 1);
// check if all references in the kinetic law are unmodified
// math element must be a multiplication of the compartments volume with
// a function call with three arguments
// the first argument is the reference to the species
CPPUNIT_ASSERT(pReaction->isSetKineticLaw() == true);
pLaw = pReaction->getKineticLaw();
CPPUNIT_ASSERT(pLaw != NULL);
CPPUNIT_ASSERT(pLaw->isSetMath() == true);
pMath = pLaw->getMath();
CPPUNIT_ASSERT(pMath->getType() == AST_TIMES);
CPPUNIT_ASSERT(pMath->getNumChildren() == 2);
CPPUNIT_ASSERT(pMath->getChild(0)->getType() == AST_NAME);
CPPUNIT_ASSERT(pMath->getChild(0)->getName() == pCompartment->getId());
pMath = pMath->getChild(1);
CPPUNIT_ASSERT(pMath != NULL);
CPPUNIT_ASSERT(pMath->getType() == AST_FUNCTION);
CPPUNIT_ASSERT(pMath->getNumChildren() == 3);
pMath = pMath->getChild(0);
CPPUNIT_ASSERT(pMath != NULL);
CPPUNIT_ASSERT(pMath->getType() == AST_DIVIDE);
CPPUNIT_ASSERT(pMath->getNumChildren() == 2);
CPPUNIT_ASSERT(pMath->getChild(0) != NULL);
CPPUNIT_ASSERT(pMath->getChild(0)->getType() == AST_NAME);
CPPUNIT_ASSERT(pMath->getChild(0)->getName() == idSpeciesA);
CPPUNIT_ASSERT(pMath->getChild(1) != NULL);
CPPUNIT_ASSERT(pMath->getChild(1)->getType() == AST_NAME);
CPPUNIT_ASSERT(pMath->getChild(1)->getName() == pCompartment->getId());
}
/**
*
* 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(¬esXMLNode);
//---------------------------------------------------------------------------
// 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;
}
/**
* Load a gene network from an SBML file. Overrides Structure.load(). Format must
* be equal GeneNetwork.SBML. Note, the SBML file must be in the exact same format
* as the SBML files produced by writeSBML(). In particular, we assume that reactions are listed
* *ordered* as we do in writeSBML().
* @param filename URL to the file describing the network to load
* @param format File format (GML, DOT, etc.)
* @throws IOException
*/
void GeneNetwork::load_sbml(const char *filename) {
SBMLDocument* document;
SBMLReader reader;
document = reader.readSBML(filename);
unsigned int errors = document->getNumErrors();
if (errors > 0) {
std::cerr << "Failed to open file " << filename << std::endl;
exit(1);
}
Model *m = document->getModel();
// -----------------------------------------
// Set the network size and create the genes
// do not count the species _void_
int size = m->getNumSpecies() - 1;
ListOfSpecies *species = m->getListOfSpecies();
for (int g=0; g < size; g++) {
if (species->get(g)->getId() != "_void_") {
//HillGene hg = new HillGene(this);
//hg.setLabel(species.get(g).getId());
HillGene *n = new HillGene(species->get(g)->getId());
//n.setLabel(species->get(g)->getId());
nodes_.push_back(*n);
delete n;
}
}
x_ = Vec_DP(nodes_.size());
x_ = 0;
y_ = Vec_DP(nodes_.size());
y_ = 0;
//vector<string> parameterNames; // the names of the parameters
//vector<double> parameterValues; // the values of the parameters
std::map<std::string, double> params;
std::vector<std::string> inputNodes; // the indexes of the inputs
HillGene src, tgt;
Parameter *param;
// 2 loops for one gene: both synthesis and degradation reactions
// (we assume that reactions are listed *ordered* as we do in writeSBML())
//int counter = 0;
for (unsigned int i=0; i < m->getNumReactions(); i++) {
Reaction *re = m->getReaction(i);
std::string id = re->getId();
std::stringstream ss;
ss << i;
//::logging::log::emit<Debug>() << id.c_str() <<
// ::logging::log::endl;
tgt = nodes_.at(getIndexOfNode(getGeneReactantId(id)));
//tgt->setLabel(getGeneReactantId(*re));
//SpeciesReference *rt = re->getReactant(0);
//Node *tgt = new HillGene();
//tgt->setLabel(rt->getSpecies());
//ListOfSpeciesReferences *modifiers = re->getListOfModifiers();
for (unsigned int j=0; j < re->getNumModifiers(); j++) {
ModifierSpeciesReference *md = re->getModifier(j);
src = nodes_.at(getIndexOfNode(md->getSpecies()));
inputNodes.push_back(src.getLabel());
// set output genes
std::vector<std::string> outputs = src.getOutputGenes();
outputs.push_back(tgt.getLabel());
src.setOutputGenes(outputs);
// The edge type is unknown for now, it is initialized later
Edge *e = new Edge(&src, &tgt, "+-");
edges_.push_back(*e);
//delete src;
delete e;
}
KineticLaw *kl = re->getKineticLaw();
for(unsigned int j=0; j < kl->getNumParameters(); j++) {
param = kl->getParameter(j);
params[param->getId()] = param->getValue();
//char buf[256];
//sprintf(buf, "%s\t%f", param->getId().c_str(), param->getValue());
//::logging::log::emit<Info>() << buf << ::logging::log::endl;
}
//::logging::log::emit<Info>() << ::logging::log::dec << params.size() <<
// ::logging::log::endl;
// in the second iteration for this gene
if (i%2 == 1) {
// set parameters in gene
//tgt.initialization(params, inputNodes);
nodes_.at(getIndexOfNode(getGeneReactantId(id))).initialization(params, inputNodes);;
//char buf[256];
//sprintf(buf, "%f", params["k_1"]);
//::logging::log::emit<Info>() << buf << ::logging::log::endl;
inputNodes.clear(); // don't clear because the reference was copied to the gene
//parameterNames.clear(); // reset (they were not copied)
//parameterValues.clear();
params.clear();
}
//counter++;
}
//setEdgeTypesAccordingToDynamicalModel();
//signed_ = true;
//delete document;
//delete n;
//delete e;
}
