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src/biu/LatticeProtein_Ipnt.cc

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#include "LatticeProtein_Ipnt.hh"


namespace biu
{

    // initialization of the indifferent value of double variables
    const double LatticeProtein_Ipnt::NAN_DOUBLE = (double)INT_MAX;

    // construction
    LatticeProtein_Ipnt::LatticeProtein_Ipnt(
                        const LatticeModel* lattice, 
                        const ContactEnergyFunction* energyFunc, 
                        const Sequence* seq,
                        const bool seqShared,
                        const std::string& moveString, 
                        const bool isAbsoluteMove)
     :  LatticeProtein_I(lattice, energyFunc, seq, seqShared),
        points( new IPointVec() ), 
        energy(NAN_DOUBLE), 
        selfavoiding(MyNaN),
        connected(MyNaN) 
    {
        if (isAbsoluteMove) {
            *points = lattice->absMovesToPoints(
                            lattice->parseMoveString(moveString));
        } else {
            *points = lattice->relMovesToPoints(
                            lattice->parseMoveString(moveString));
        }
        assertbiu ( seq->size() == points->size(),
            "sequence and structure differ in size");
         // inform the object that the structure has changed
        updateProperties();
    }
    
    LatticeProtein_Ipnt::LatticeProtein_Ipnt(const biu::LatticeProtein& latPr) 
     :  LatticeProtein_I(latPr.getLatticeModel(), 
            latPr.getContactEnergyFunction(), 
            latPr.getSequenceRef(), 
            latPr.isSequenceShared()),   
        points( new IPointVec()),
        energy(NAN_DOUBLE), 
        selfavoiding(MyNaN),
        connected(MyNaN) 
    {
        assertbiu (lattice != NULL && energyFunc != NULL, 
            "no lattice model or energy function available");
            // check if data is based on points too
        const LatticeProtein_Ipnt* l2 = dynamic_cast<const LatticeProtein_Ipnt*>(&latPr);
        if (l2 != NULL) {   // direct point access possible
            points->resize(l2->getPointsRef()->size()); // resize vector
                // fill vector
            std::copy<IPointVec::const_iterator, IPointVec::iterator>(
                l2->getPointsRef()->begin(), l2->getPointsRef()->end(),
                points->begin());
                // copy maybe already calculated properties
            energy = l2->energy;
            selfavoiding = l2->selfavoiding;
            connected = l2->connected;
        } else {    // via copied objects
            *points = latPr.getPoints();
             // inform the object that the structure has changed
            updateProperties();
        }
    }
    
    LatticeProtein_Ipnt::LatticeProtein_Ipnt(const biu::LatticeProtein_Ipnt& latPr) 
     :  LatticeProtein_I(latPr), 
        points( new IPointVec(latPr.points->size())),
        energy(latPr.energy), 
        selfavoiding(latPr.selfavoiding),
        connected(latPr.connected) 
    {
        assertbiu (lattice != NULL && energyFunc != NULL, 
            "no lattice model or energy function available");
            // copy structure
        std::copy<IPointVec::const_iterator, IPointVec::iterator>(
                latPr.points->begin(), latPr.points->end(),
                points->begin());
    }
    
    LatticeProtein_I* LatticeProtein_Ipnt::clone() {
        return new LatticeProtein_Ipnt(*this);
    }
    
    LatticeProtein_I* LatticeProtein_Ipnt::fromString(const std::string& stringRep) const {
        size_t pos = stringRep.find_first_of("(");
        std::string absMoveStr = stringRep.substr(0, pos);
        std::string seqStr = stringRep.substr(pos+1, stringRep.size()-pos-2);
        biu::Sequence seq = energyFunc->getAlphabet()->getSequence(seqStr);
        const bool seqShared = false;
        const bool isAbsMove = true;
        return new LatticeProtein_Ipnt(lattice, energyFunc, &seq, seqShared, absMoveStr, isAbsMove);
    }
    
    LatticeProtein_Ipnt::~LatticeProtein_Ipnt()
    {
        if (points != NULL) {
            delete points;      points = NULL;
        }
    }
    
    LatticeProtein_I&
    LatticeProtein_Ipnt::operator =(const LatticeProtein_I& latProt2) {
        const LatticeProtein_Ipnt* l2 = dynamic_cast<const LatticeProtein_Ipnt*>(&latProt2);
        if (l2 != NULL) {   // direct point access possible
            return this->operator=(*l2);
        } else
            return LatticeProtein_I::operator=(latProt2);
    }
    
    LatticeProtein_Ipnt&
    LatticeProtein_Ipnt::operator =(const LatticeProtein_Ipnt& latProt2) {
        if (this != &latProt2 && *this != latProt2) {
            assertbiu(sequence != NULL && points != NULL,
                "sequence and structure not initialized");
                
                // copy data
            lattice = latProt2.getLatticeModel();
            energyFunc = latProt2.getContactEnergyFunction();
            if (!seqShared) { // delete sequence if not shared
                delete sequence;
            }
            seqShared = latProt2.isSequenceShared();
              // copy sequence
            if (seqShared) {
                sequence = latProt2.getSequenceRef();
            } else {
                sequence = new Sequence(*(latProt2.getSequenceRef()));
            }
            points->resize(latProt2.points->size());
            std::copy<IPointVec::const_iterator, IPointVec::iterator>(
                    latProt2.points->begin(), latProt2.points->end(),
                points->begin());
                // copy maybe already calculated properties
            energy = latProt2.energy;
            selfavoiding = latProt2.selfavoiding;
            connected = latProt2.connected;
             // inform the object that the structure has changed
            updateProperties();
        }
        return *this;
    }
    
    bool
    LatticeProtein_Ipnt::operator ==(const LatticeProtein& latProt2) const {
        assertbiu (lattice != NULL, "no lattice available");
        assertbiu (energyFunc != NULL, "no energy function available");
        assertbiu (sequence != NULL, "no sequence available");
        assertbiu (points != NULL, "no structure available");
        bool equal = 
                (lattice == latProt2.getLatticeModel() 
                        || *lattice == *(latProt2.getLatticeModel()))
                && (energyFunc == latProt2.getContactEnergyFunction()
                        || *energyFunc == *(latProt2.getContactEnergyFunction()))
                && (seqShared == latProt2.isSequenceShared())
                && (seqShared && sequence == latProt2.getSequenceRef()
                        || *sequence == *(latProt2.getSequenceRef()));
        if (equal) {
                // check if data is based on points too
            const LatticeProtein_Ipnt* l2 = dynamic_cast<const LatticeProtein_Ipnt*>(&latProt2);
            if (l2 != NULL) {   // direct point access possible
                equal &= *points == *l2->points;
            } else {    // comparison based on relative move strings
                equal &= lattice->pointsToRelMoves(*points) == latProt2.getMoveSeqRel();
            }
        }
        return equal;
    }
    
    bool
    LatticeProtein_Ipnt::operator !=(const LatticeProtein& latProt2) const {
        return  ! operator == (latProt2);
    }
    
    
    bool 
    LatticeProtein_Ipnt::isSelfAvoiding() const {
        assertbiu(points != NULL, "no structure available");
        
            // if selfavoidingness already tested
        if (selfavoiding != MyNaN) {
            return ( selfavoiding == MyTrue ? true : false );
        } 
        
        // else selfavoidingness has to be tested
        
            // check by set insertion to the cost of memory allocation
//      IPointSet tmp;
            // pruefe via einfuegen, ob alle punkte unique sind
//      for (IPointVec::const_iterator it = pData->begin();  
//              it != pData->end(); it++) {
//          if (tmp.insert(*it).second == false) // already inside (not inserted)
//              return false;   // not selfavoiding
//      }
        
            // checking via (n^2)/2 comparisons  ==  inplace  
            // (faster than insertion for small structures)
        for (size_t k=0; k<points->size(); k++) {
            for (size_t l=k+1; l<points->size(); l++) {
                if (points->at(k) == points->at(l)) {
                    selfavoiding = MyFalse;
                    return false;
                }
            }
        }
        selfavoiding = MyTrue;
        return true;
    }

    // abstract functions 
    
    DPointVec   
    LatticeProtein_Ipnt::get3Ddata() const  {
        assertbiu (points != NULL, "no structure available");
            // generate return vector
        DPointVec dVec(points->size());
            // fill return vector via copy and type cast
        std::copy<IPointVec::const_iterator, DPointVec::iterator> (
                points->begin(), points->end(),
                dVec.begin() );
        return dVec;
    }
    
    double 
    LatticeProtein_Ipnt::getDRMSD(const BackboneStructure3D& other) const {
        DPointVec this3Ddata = get3Ddata(), other3Ddata = other.get3Ddata();

        assertbiu(this3Ddata.size() == other3Ddata.size(),
         "Both lattice proteins have to have the same length.");

        double rmsd = 0.0;

        for(size_t i=0; i < this3Ddata.size()-1; i++) {
            for(size_t j=i+1; j < this3Ddata.size(); j++) {
                rmsd += std::pow( this3Ddata[i].distance(this3Ddata[j])
                         - other3Ddata[i].distance(other3Ddata[j]), 2 );
            }
        }

        rmsd /= (this3Ddata.size() * (this3Ddata.size()-1) /2);

        return std::sqrt(rmsd);

    }

    double  
    LatticeProtein_Ipnt::getEnergy() const {
        if (energy == NAN_DOUBLE) {
            assertbiu(lattice != NULL, "no lattice model available");
            assertbiu(energyFunc != NULL, "no energy function available");
            energy = 0.0;
            IPointVec::size_type i=0,j=0;
            for (i=0; i < points->size(); i++) {
                for (j = i+2; j < points->size(); j++) {
                    if (lattice->areNeighbored(points->at(i), points->at(j))) {
                        energy += energyFunc->getContactEnergy( sequence->at(i),
                                                            sequence->at(j));
                    }
                }
            }
        }
        return energy;
    }
    
    Structure   
    LatticeProtein_Ipnt::getStructure() const {
        assertbiu(lattice != NULL, "no lattice model available");
        return lattice->pointsToRelMoves(*points);
    }
    
    std::string 
    LatticeProtein_Ipnt::getStringRepresentation() const {
        assertbiu(energyFunc != NULL, "no energy function available");
        
        return  getMoveStrAbs()
                + std::string("(")
                + energyFunc->getAlphabet()->getString(*sequence)
                + std::string(")");
    }
    
    
    IPointVec 
    LatticeProtein_Ipnt::getPoints() const {
        assertbiu(points != NULL, "no structure available");
        return *points;
    }
    
    const IPointVec* const
    LatticeProtein_Ipnt::getPointsRef() const {
        return points;
    }
    
    IPointVec*
    LatticeProtein_Ipnt::getPointsRef() {
        updateProperties();
        return points;
    }
    

    bool        
    LatticeProtein_Ipnt::isValid() const {
        return isConnected() && isSelfAvoiding();
    }

    std::string 
    LatticeProtein_Ipnt::getMoveStrAbs() const {
        assertbiu(lattice != NULL, "no lattice model available");
        return lattice->getString(lattice->pointsToAbsMoves(*points));
    }
    
    void
    LatticeProtein_Ipnt::setMoveStrAbs(const std::string& moveString) {
        *points = lattice->absMovesToPoints(
                            lattice->parseMoveString(moveString));
        assertbiu ( sequence->size() == points->size(),
            "sequence and structure differ in size");
         // inform the object that the structure has changed
        updateProperties();
    }
    
    std::string 
    LatticeProtein_Ipnt::getMoveStrRel() const {
        assertbiu(lattice != NULL, "no lattice model available");
        return lattice->getString(lattice->pointsToRelMoves(*points));
    }
    
    MoveSequence 
    LatticeProtein_Ipnt::getMoveSeqAbs() const {
        assertbiu(lattice != NULL, "no lattice model available");
        return lattice->pointsToAbsMoves(*points);
    }
    
    MoveSequence 
    LatticeProtein_Ipnt::getMoveSeqRel() const {
        assertbiu(lattice != NULL, "no lattice model available");
        return lattice->pointsToRelMoves(*points);
    }
    
    bool    
    LatticeProtein_Ipnt::isConnected() const {
        assertbiu(points != NULL, "no structure available");
        assertbiu(lattice != NULL, "no lattice model available");
        
        if (connected != MyNaN ) {
            return ( connected == MyTrue ? true : false );
        }
            // check if there are some unneighbored successive points
        for(size_t i=1; i<points->size(); i++) {
            if (! lattice->areNeighbored(points->at(i-1),points->at(i)) ) { 
                connected = MyFalse;
                return false;
            }
        }
            // everything all right .. ;)
        connected = MyTrue;
        return true;
    }
    
    
    
        // additional functions (LatticeProtein_Ipnt)
    
    // Sets all calculated properties (energy, selfavoidingness and 
    // connectedness to an indifferent state.
    void
    LatticeProtein_Ipnt::updateProperties() {
            // set all properties that are calculated on demand to an 
            // indifferent state
        energy = NAN_DOUBLE;
        selfavoiding = MyNaN;
        connected = MyNaN;
    }

}