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RxDock 0.1.0
A fast, versatile, and open-source program for docking ligands to proteins and nucleic acids
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RxDock 0.1.0
A fast, versatile, and open-source program for docking ligands to proteins and nucleic acids
|
This is the complete list of members for rxdock::Atom, including all inherited members.
| AddBond(Bond *pBond) (defined in rxdock::Atom) | rxdock::Atom | |
| AROM enum value (defined in rxdock::Atom) | rxdock::Atom | |
| Atom() (defined in rxdock::Atom) | rxdock::Atom | |
| Atom(int nAtomId, int nAtomicNo=6, std::string strAtomName="C", std::string strSubunitId="1", std::string strSubunitName="RES", std::string strSegmentName="SEG1", eHybridState eState=UNDEFINED, unsigned int nHydrogens=0, int nFormalCharge=0) (defined in rxdock::Atom) | rxdock::Atom | explicit |
| Atom(json j) (defined in rxdock::Atom) | rxdock::Atom | |
| Atom(const Atom &atom) (defined in rxdock::Atom) | rxdock::Atom | |
| eHybridState enum name (defined in rxdock::Atom) | rxdock::Atom | |
| from_json (defined in rxdock::Atom) | rxdock::Atom | friend |
| GetAtomicMass() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetAtomicNo() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetAtomId() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetBondMap() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetCoordinationNumber() const (defined in rxdock::Atom) | rxdock::Atom | |
| GetCoordinationNumber(int nAtomicNo) const (defined in rxdock::Atom) | rxdock::Atom | |
| GetCoordinationNumber(const std::string &strFFType) const (defined in rxdock::Atom) | rxdock::Atom | |
| GetCoordinationNumber(eHybridState e) const (defined in rxdock::Atom) | rxdock::Atom | |
| GetCoords() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetCyclicBondMap() const (defined in rxdock::Atom) | rxdock::Atom | |
| GetCyclicFlag() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetEnabled() const (defined in rxdock::Atom) | rxdock::Atom | |
| GetFFType() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetFormalCharge() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetFullAtomName() const (defined in rxdock::Atom) | rxdock::Atom | |
| GetGroupCharge() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetHybridState() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetMaxFormalBondOrder() const (defined in rxdock::Atom) | rxdock::Atom | |
| GetModelPtr() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetName() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetNumBonds() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetNumCyclicBonds() const (defined in rxdock::Atom) | rxdock::Atom | |
| GetNumImplicitHydrogens() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetPartialCharge() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetPMFType() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetSegmentName() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetSelectionFlag() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetSubunitId() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetSubunitName() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetTotalFormalBondOrder() const (defined in rxdock::Atom) | rxdock::Atom | |
| GetTriposType() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetUser1Flag() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetUser1Value() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetUser2Value() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetVdwRadius() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetX() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetY() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| GetZ() const (defined in rxdock::Atom) | rxdock::Atom | inline |
| InvertSelectionFlag() (defined in rxdock::Atom) | rxdock::Atom | inline |
| operator<< (defined in rxdock::Atom) | rxdock::Atom | friend |
| operator=(const Atom &atom) (defined in rxdock::Atom) | rxdock::Atom | |
| Print(std::ostream &s) const (defined in rxdock::Atom) | rxdock::Atom | virtual |
| RemoveBond(Bond *pBond) (defined in rxdock::Atom) | rxdock::Atom | |
| RevertCoords(unsigned int coordNum=0) (defined in rxdock::Atom) | rxdock::Atom | |
| RotateUsingQuat(const Quat &q) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SaveCoords(unsigned int coordNum=0) (defined in rxdock::Atom) | rxdock::Atom | |
| SetAtomicMass(const double dAtomicMass) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetAtomicNo(const int nAtomicNo) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetAtomId(const int nAtomId) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetAtomName(const std::string &strAtomName) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetCoords(const Coord &coord) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetCoords(const double x, const double y, const double z) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetCyclicFlag(bool bCyclic=true) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetFFType(const std::string &strFFType) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetFormalCharge(const int nFormalCharge) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetGroupCharge(const double dGroupCharge) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetHybridState(const eHybridState eState) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetModelPtr(Model *pModel=nullptr) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetNumImplicitHydrogens(const unsigned int nHydrogens) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetPartialCharge(const double dPartialCharge) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetPMFType(PMFType aType) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetSegmentName(const std::string &strSegmentName) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetSelectionFlag(bool bSelected=true) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetSubunitId(const std::string &strSubunitId) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetSubunitName(const std::string &strSubunitName) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetTriposType(TriposAtomType::eType aType) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetUser1Flag(bool bUser1=true) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetUser1Value(double dUser1=0.0) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetUser2Value(double dUser2=0.0) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetVdwRadius(const double dVdwRadius) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetX(const double x) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetY(const double y) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SetZ(const double z) (defined in rxdock::Atom) | rxdock::Atom | inline |
| SP enum value (defined in rxdock::Atom) | rxdock::Atom | |
| SP2 enum value (defined in rxdock::Atom) | rxdock::Atom | |
| SP3 enum value (defined in rxdock::Atom) | rxdock::Atom | |
| to_json (defined in rxdock::Atom) | rxdock::Atom | friend |
| Translate(const Vector &vector) (defined in rxdock::Atom) | rxdock::Atom | inline |
| Translate(const double vx, const double vy, const double vz) (defined in rxdock::Atom) | rxdock::Atom | inline |
| TRI enum value (defined in rxdock::Atom) | rxdock::Atom | |
| UNDEFINED enum value (defined in rxdock::Atom) | rxdock::Atom | |
| ~Atom() (defined in rxdock::Atom) | rxdock::Atom | virtual |
1.9.7