Detailed Description
Generates random configurations for linear molecules.
Definition at line 34 of file LinearGenerator.h.
#include <LinearGenerator.h>
Public Member Functions | |
| LinearGenerator (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 entire linear chain. 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
Constructor.
- Parameters
-
species molecular Species to be generated system parent System object
Definition at line 24 of file LinearGenerator.cpp.
Member Function Documentation
|
protected |
Attempt to place an entire linear chain.
If successful, all atoms are added to the CellList. If unsuccesful, CellList is unchanged.
- 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 32 of file LinearGenerator.cpp.
References McMd::Molecule::atom(), McMd::Generator::attemptPlaceAtom(), McMd::Generator::bondPotential(), McMd::Generator::boundary(), McMd::CellList::deleteAtom(), Simp::Species::nAtom(), McMd::Atom::position(), McMd::Simulation::random(), McMd::BondPotential::randomBondLength(), Simp::OrthorhombicBoundary::randomPosition(), McMd::Generator::simulation(), McMd::Generator::species(), and Util::Random::unitVector().
The documentation for this class was generated from the following files:
