C++ Point3D::signedAngleTo方法代码示例

//
// Determine bond wedge state
///
Bond::BondDir DetermineBondWedgeState(const Bond *bond,
                                      const INT_MAP_INT &wedgeBonds,
                                      const Conformer *conf) {
    PRECONDITION(bond, "no bond");
    PRECONDITION(bond->getBondType() == Bond::SINGLE,
                 "bad bond order for wedging");
    const ROMol *mol = &(bond->getOwningMol());
    PRECONDITION(mol, "no mol");

    Bond::BondDir res = bond->getBondDir();
    if (!conf) {
        return res;
    }

    int bid = bond->getIdx();
    INT_MAP_INT_CI wbi = wedgeBonds.find(bid);
    if (wbi == wedgeBonds.end()) {
        return res;
    }

    unsigned int waid = wbi->second;

    Atom *atom, *bondAtom;  // = bond->getBeginAtom();
    if (bond->getBeginAtom()->getIdx() == waid) {
        atom = bond->getBeginAtom();
        bondAtom = bond->getEndAtom();
    } else {
        atom = bond->getEndAtom();
        bondAtom = bond->getBeginAtom();
    }

    Atom::ChiralType chiralType = atom->getChiralTag();
    CHECK_INVARIANT(chiralType == Atom::CHI_TETRAHEDRAL_CW ||
                    chiralType == Atom::CHI_TETRAHEDRAL_CCW,
                    "");

    // if we got this far, we really need to think about it:
    INT_LIST neighborBondIndices;
    DOUBLE_LIST neighborBondAngles;
    RDGeom::Point3D centerLoc, tmpPt;
    centerLoc = conf->getAtomPos(atom->getIdx());
    tmpPt = conf->getAtomPos(bondAtom->getIdx());
    centerLoc.z = 0.0;
    tmpPt.z = 0.0;
    RDGeom::Point3D refVect = centerLoc.directionVector(tmpPt);

    neighborBondIndices.push_back(bond->getIdx());
    neighborBondAngles.push_back(0.0);

    ROMol::OEDGE_ITER beg, end;
    boost::tie(beg, end) = mol->getAtomBonds(atom);
    while (beg != end) {
        Bond *nbrBond = (*mol)[*beg].get();
        Atom *otherAtom = nbrBond->getOtherAtom(atom);
        if (nbrBond != bond) {
            tmpPt = conf->getAtomPos(otherAtom->getIdx());
            tmpPt.z = 0.0;
            RDGeom::Point3D tmpVect = centerLoc.directionVector(tmpPt);
            double angle = refVect.signedAngleTo(tmpVect);
            if (angle < 0.0) angle += 2. * M_PI;
            INT_LIST::iterator nbrIt = neighborBondIndices.begin();
            DOUBLE_LIST::iterator angleIt = neighborBondAngles.begin();
            // find the location of this neighbor in our angle-sorted list
            // of neighbors:
            while (angleIt != neighborBondAngles.end() && angle > (*angleIt)) {
                ++angleIt;
                ++nbrIt;
            }
            neighborBondAngles.insert(angleIt, angle);
            neighborBondIndices.insert(nbrIt, nbrBond->getIdx());
        }
        ++beg;
    }

    // at this point, neighborBondIndices contains a list of bond
    // indices from the central atom.  They are arranged starting
    // at the reference bond in CCW order (based on the current
    // depiction).
    int nSwaps = atom->getPerturbationOrder(neighborBondIndices);

    // in the case of three-coordinated atoms we may have to worry about
    // the location of the implicit hydrogen - Issue 209
    // Check if we have one of these situation
    //
    //      0        1 0 2
    //      *         \*/
    //  1 - C - 2      C
    //
    // here the hydrogen will be between 1 and 2 and we need to add an additional
    // swap
    if (neighborBondAngles.size() == 3) {
        // three coordinated
        DOUBLE_LIST::iterator angleIt = neighborBondAngles.begin();
        ++angleIt;  // the first is the 0 (or reference bond - we will ignoire that
        double angle1 = (*angleIt);
        ++angleIt;
        double angle2 = (*angleIt);
//.........这里部分代码省略.........