示例#1
0
QList<DSBClone*> DSBReaction::getAllClones()
{
    QList<DSBClone*> clones;
    QList<DSBSpecies*> species = getAllSpecies();
    foreach (DSBSpecies *spec, species)
    {
        DSBCloneAssignment *cla = spec->getCloneAssignmentByReactionId(m_id);
        clones.append(cla->reactants);
        clones.append(cla->modifiers);
        clones.append(cla->products);
    }
示例#2
0
void DSBReaction::buildOrbit()
{
    m_inSatellites.clear();
    m_outSatellites.clear();
    m_modSatellites.clear();
    QList<DSBSpecies*> allSpecies = getAllSpecies();
    foreach (DSBSpecies *spec, allSpecies)
    {
        if (spec->getName()=="melibiose") {
            qDebug()<<"foo";
        }
        DSBCloneAssignment *cla = spec->getCloneAssignmentByReactionId(m_id);
        takeNonBranchHeads(cla->reactants, m_inSatellites);
        takeNonBranchHeads(cla->products, m_outSatellites);
        takeNonBranchHeads(cla->modifiers, m_modSatellites);
    }
}
示例#3
0
void showAllSpecies( moleculizer* handle)
{
    species** speciesArray;
    int numberOfSpecies;

    printf("##### Species #############################\n");
    getAllSpecies( handle, &speciesArray, &numberOfSpecies);

    int index;
    for(index = 0; index != numberOfSpecies; ++index)
    {
        printf("%d:\t%s\n", index + 1, speciesArray[index]->name);
    }

    freeSpeciesArray(speciesArray, numberOfSpecies);

    printf("##########################################\n");
}