magnes::Molecule Member List

This is the complete list of members for magnes::Molecule, including all inherited members.

At(size_t frame) const	magnes::Molecule
Atoms() const	magnes::Molecule
Atoms()	magnes::Molecule
Bonds() const	magnes::Molecule
Bonds()	magnes::Molecule
CalculateWeight() const	magnes::Molecule
CheckConformersSanity() const	magnes::Molecule
CurrentFrame() const	magnes::Molecule
CurrentFrame()	magnes::Molecule
CurrentFrameIndex() const	magnes::Molecule
EckartTransform(size_t reframe, const std::vector< size_t > &atoms)	magnes::Molecule
Elements() const	magnes::Molecule
ElementSymbols() const	magnes::Molecule
EssentialRings(size_t size=0) const	magnes::Molecule
FileName() const	magnes::Molecule
FindAtomByName(const std::string &name) const	magnes::Molecule
Frames() const	magnes::Molecule
Frames()	magnes::Molecule
Hybridization(size_t atom) const	magnes::Molecule
IndexFromPDB(const std::string &pdbname, const std::string &resname, const std::string &resindex) const	magnes::Molecule
IsRingTied(const std::vector< size_t > &ring) const	magnes::Molecule
Molecule()	magnes::Molecule
Molecule(const Molecule &mol)	magnes::Molecule
MoveToCentroid()	magnes::Molecule
NBonds(size_t i, size_t j) const	magnes::Molecule
Neighbours(size_t i) const	magnes::Molecule
operator=(const Molecule &mol)	magnes::Molecule
Populations() const	magnes::Molecule
Populations()	magnes::Molecule
ReparentFrames()	magnes::Molecule
Residues() const	magnes::Molecule
Residues()	magnes::Molecule
Rings(size_t size=0) const	magnes::Molecule
SetBonds(bool eachframe=false)	magnes::Molecule
SetCurrentFrame(size_t i)	magnes::Molecule
SetFileName(const std::string &filename)	magnes::Molecule
ShortestPath(size_t i, size_t j) const	magnes::Molecule
SuperImpose(size_t reframe, const std::vector< size_t > &atoms, bool massweighted=false)	magnes::Molecule
SuperImposeMackay(size_t reframe, const std::vector< size_t > &atoms)	magnes::Molecule
Weight() const	magnes::Molecule	inline
~Molecule() (defined in magnes::Molecule)	magnes::Molecule