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| Conformer () |
| Constructor. More...
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| Conformer (unsigned int numAtoms) |
| Constructor with number of atoms specified ID specification. More...
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| Conformer (const Conformer &other) |
| Copy Constructor: initialize from a second conformation. More...
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Conformer & | operator= (const Conformer &other) |
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| ~Conformer () |
| Destructor. More...
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void | resize (unsigned int size) |
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void | reserve (unsigned int size) |
| Reserve more space for atom position. More...
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bool | hasOwningMol () const |
| returns whether or not this instance belongs to a molecule More...
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ROMol & | getOwningMol () const |
| Get the molecule that owns this instance. More...
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const RDGeom::POINT3D_VECT & | getPositions () const |
| Get a const reference to the vector of atom positions. More...
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RDGeom::POINT3D_VECT & | getPositions () |
| Get a reference to the atom positions. More...
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const RDGeom::Point3D & | getAtomPos (unsigned int atomId) const |
| Get the position of the specified atom. More...
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template<class U > |
const RDGeom::Point3D & | getAtomPos (U atomId) const |
| overload More...
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RDGeom::Point3D & | getAtomPos (unsigned int atomId) |
| Get the position of the specified atom. More...
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template<class U > |
RDGeom::Point3D & | getAtomPos (U atomId) |
| overload More...
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void | setAtomPos (unsigned int atomId, const RDGeom::Point3D &position) |
| Set the position of the specified atom. More...
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template<class U > |
void | setAtomPos (U atomId, const RDGeom::Point3D &position) |
| overload More...
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unsigned int | getId () const |
| get the ID of this conformer More...
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void | setId (unsigned int id) |
| set the ID of this conformer More...
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unsigned int | getNumAtoms () const |
| Get the number of atoms. More...
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bool | is3D () const |
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void | set3D (bool v) |
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| RDProps () |
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| RDProps (const RDProps &rhs) |
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RDProps & | operator= (const RDProps &rhs) |
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void | clear () |
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const Dict & | getDict () const |
| gets the underlying Dictionary More...
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Dict & | getDict () |
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STR_VECT | getPropList (bool includePrivate=true, bool includeComputed=true) const |
| returns a list with the names of our properties More...
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template<typename T > |
void | setProp (const std::string &key, T val, bool computed=false) const |
| sets a property value More...
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template<typename T > |
void | getProp (const std::string &key, T &res) const |
| allows retrieval of a particular property value More...
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template<typename T > |
T | getProp (const std::string &key) const |
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
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template<typename T > |
bool | getPropIfPresent (const std::string &key, T &res) const |
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bool | hasProp (const std::string &key) const |
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
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void | clearProp (const std::string &key) const |
| clears the value of a property More...
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void | clearComputedProps () const |
| clears all of our computed properties More...
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void | updateProps (const RDProps &source, bool preserveExisting=false) |
| update the properties from another More...
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The class for representing 2D or 3D conformation of a molecule.
This class contains
- a pointer to the owing molecule
- a vector of 3D points (positions of atoms)
Definition at line 43 of file Conformer.h.