Detailed Description
Generator for monoatomic molecules (atoms).
Definition at line 32 of file PointGenerator.h.
#include <PointGenerator.h>
Inheritance diagram for McMd::PointGenerator:
Public Member Functions | |
| PointGenerator (Simp::Species &species, System &system) | |
| Constructor. More... | |
 Public Member Functions inherited from McMd::Generator | |
| Generator (Species &species, System &system) | |
| Constructor. More... | |
| virtual | ~Generator () |
| Destructor. More... | |
| void | setBondPotential (BondPotential &bondPotential) |
| Create an association with a BondPotential. More... | |
| virtual bool | generate (int nMolecule, Array< double > const &diameters, CellList &cellList) |
| Generate nMolecule molecules of the associated Species. More... | |
Protected Member Functions | |
| bool | attemptPlaceMolecule (Molecule &molecule, Array< double > const &diameters, CellList &cellList) |
| Attempt to place an "molecule" (i.e., an atom). More... | |
| Protected Member Functions inherited from McMd::Generator | |
| bool | attemptPlaceAtom (Atom &atom, const Array< double > &diameters, CellList &cellList) |
| Attempt to place an atom. More... | |
| virtual bool | attemptPlaceMolecule (Molecule &molecule, const Array< double > &diameters, CellList &cellList)=0 |
| Attempt to insert an entire molecule (pure virtual). More... | |
| const Species & | species () |
| Get the associated Species by reference. More... | |
| Simulation & | simulation () |
| Get the associated Simulation by reference. More... | |
| System & | system () |
| Get the associated System by reference. More... | |
| const Boundary & | boundary () const |
| Get the associated Boundary by reference. More... | |
| const BondPotential & | bondPotential () |
| Get the associated BondPotential by reference. More... | |
Additional Inherited Members | |
| Static Public Member Functions inherited from McMd::Generator | |
| static void | setupCellList (int atomCapacity, Boundary &boundary, const Array< double > &diameters, CellList &cellList) |
| Allocate any required memory for the cell list. More... | |
Constructor & Destructor Documentation
| McMd::PointGenerator::PointGenerator | ( | Simp::Species & | species, |
| System & | system | ||
| ) |
Constructor.
- Parameters
-
species molecular Species to be generated system parent System object
Definition at line 20 of file PointGenerator.cpp.
Member Function Documentation
|
protected |
Attempt to place an "molecule" (i.e., an atom).
If successful, the atom is added to the CellList.
- Parameters
-
molecule reference to Molecule object diameters array of hard-core exclusion diameters cellList CellList object, modified if successful.
- Returns
- true for success, false for failure
Definition at line 28 of file PointGenerator.cpp.
References McMd::Molecule::atom(), McMd::Generator::attemptPlaceAtom(), McMd::Generator::boundary(), McMd::Atom::position(), Simp::OrthorhombicBoundary::randomPosition(), and McMd::Generator::simulation().
The documentation for this class was generated from the following files:
