| addAtom(const Point3D< double > &location, const unsigned int atomicNumber, const QColor color, const int index=-1) | AtomSet | |
| addAtom(const Point3D< double > &location, const unsigned int atomicNumber, const int index=-1) | AtomSet | |
| addAtom(const double x, const double y, const double z, const unsigned int atomicNumber, const QColor color, const int index=-1) | AtomSet | |
| addAtom(const double x, const double y, const double z, const unsigned int atomicNumber, const int index=-1) | AtomSet | |
| addBondList(const unsigned int callingAtom, const unsigned int startAtom, const unsigned int endAtom1, const unsigned int endAtom2, std::vector< unsigned int > *result) | AtomSet | [private] |
| addBonds(const vector< unsigned int > *atomList1, const vector< unsigned int > *atomList2) | AtomSet | [private] |
| angle(const unsigned int atom1, const unsigned int atom2, const unsigned int atom3) const | AtomSet | |
| atomicNumber(const unsigned int index) const | AtomSet | |
| AtomSet() | AtomSet | |
| atomToNum(const QString &atom) | AtomSet | [static] |
| bond(const unsigned int atom1, const unsigned int atom2) const | AtomSet | |
| bonds(vector< unsigned int > *&first, vector< unsigned int > *&second) | AtomSet | |
| bonds1 | AtomSet | [private] |
| bonds2 | AtomSet | [private] |
| boxMax | AtomSet | [private] |
| boxMin | AtomSet | [private] |
| changeAngle(const double amount, const unsigned int movingAtom, const unsigned int centralAtom, const unsigned int lastAtom, const bool includeNeighbours=false) | AtomSet | |
| changeBond(const double amount, const unsigned int movingAtom, const unsigned int secondAtom, const bool includeNeighbours=false) | AtomSet | |
| changed | AtomSet | [private] |
| changeTorsion(const double amount, const unsigned int movingAtom, const unsigned int secondAtom, const unsigned int thirdAtom, const unsigned int fourthAtom, const bool includeNeighbours=false) | AtomSet | |
| charge(const ChargeType type, const unsigned int index) const | AtomSet | |
| chargesDensity(const ChargeType type) const | AtomSet | |
| chargesMulliken | AtomSet | [private] |
| chargesMullikenDensity | AtomSet | [private] |
| chargesMullikenSCF | AtomSet | [private] |
| chargesSCF(const ChargeType type) const | AtomSet | |
| chargesStockholder | AtomSet | [private] |
| chargesStockholderDensity | AtomSet | [private] |
| chargesStockholderSCF | AtomSet | [private] |
| ChargeType enum name | AtomSet | |
| clear() | AtomSet | |
| clearCharges(const ChargeType type) | AtomSet | |
| clearProperties() | AtomSet | [private] |
| color(const unsigned int index) const | AtomSet | |
| colors | AtomSet | [private] |
| coordinates(const unsigned int index) const | AtomSet | |
| coords | AtomSet | [private] |
| count() const | AtomSet | |
| dirtyBox | AtomSet | [private] |
| dx(const unsigned int index) const | AtomSet | |
| dy(const unsigned int index) const | AtomSet | |
| dz(const unsigned int index) const | AtomSet | |
| forces | AtomSet | [private] |
| hasCharges(const ChargeType type) const | AtomSet | |
| hasForces() const | AtomSet | |
| isChanged() const | AtomSet | |
| isLinear() const | AtomSet | |
| loadCML(const QDomElement *root) | AtomSet | |
| maxElements | AtomSet | [static] |
| Mulliken enum value | AtomSet | |
| needsExtendedFormat() | AtomSet | |
| None enum value | AtomSet | |
| numAtoms | AtomSet | [private] |
| numberOfBonds(const unsigned int index) const | AtomSet | |
| numToAtom(const unsigned int atom) | AtomSet | [static] |
| removeAtom(const unsigned int index) | AtomSet | |
| reserve(const unsigned int size) | AtomSet | |
| rotationCenter() const | AtomSet | |
| saveCML(QDomElement *root) | AtomSet | |
| setChanged(const bool state=true) | AtomSet | [private] |
| setCharges(const vector< double > &charges, const ChargeType type, const QString scf=QString::null, const QString density=QString::null) | AtomSet | |
| setColor(const unsigned int index, const QColor color) | AtomSet | |
| setForces(const unsigned int index, const double dx, const double dy, const double dz) | AtomSet | |
| setGeometryChanged() | AtomSet | [private] |
| setX(const unsigned int index, const double x) | AtomSet | |
| setY(const unsigned int index, const double y) | AtomSet | |
| setZ(const unsigned int index, const double z) | AtomSet | |
| stdColor(const unsigned int atom) | AtomSet | [static] |
| Stockholder enum value | AtomSet | |
| torsion(const unsigned int atom1, const unsigned int atom2, const unsigned int atom3, const unsigned int atom4) const | AtomSet | |
| transferCoordinates(const AtomSet *source) | AtomSet | |
| updateBoxDimensions() | AtomSet | [private] |
| usedAtomicNumbers() const | AtomSet | |
| vanderWaals(const unsigned int atom) | AtomSet | [static] |
| x(const unsigned int index) const | AtomSet | |
| y(const unsigned int index) const | AtomSet | |
| z(const unsigned int index) const | AtomSet | |
| ~AtomSet() | AtomSet | |
