BALL::MicroCanonicalMD Class Reference
[Molecular Dynamics Simulation]
#include <BALL/MOLMEC/MDSIMULATION/microCanonicalMD.h>
Classes | |
| struct | AuxFactors |
Public Member Functions | |
Constructors and Destructors. | |
| MicroCanonicalMD () | |
| MicroCanonicalMD (ForceField &myforcefield) | |
| MicroCanonicalMD (ForceField &myforcefield, SnapShotManager *ssm) | |
| MicroCanonicalMD (ForceField &myforcefield, SnapShotManager *ssm, const Options &myoptions) | |
| MicroCanonicalMD (const MicroCanonicalMD &rhs) | |
| Copy constructor. | |
| virtual | ~MicroCanonicalMD () |
| The destructor. | |
Assignment | |
| MicroCanonicalMD & | operator= (const MicroCanonicalMD &rhs) |
| Assignment operator. | |
Setup methods. | |
| virtual bool | setup (ForceField &myforcefield, SnapShotManager *ssm) |
| virtual bool | setup (ForceField &myforcefield, SnapShotManager *ssm, const Options &myoptions) |
| virtual bool | specificSetup () |
Accessors | |
| virtual void | setTimeStep (double step) |
| virtual bool | simulateIterations (Size number, bool restart=false) |
Protected Member Functions | |
| void | calculateFactors () |
Protected Attributes | |
| vector< AuxFactors > | mass_factor_ |
Detailed Description
Microcanonical MD: A class for doing molecular dynamics simulations according to the principle of a microcanonical ensemble (NVE), i.e., the total energy of the system is kept constant. Numerical integration for new atom positions is done via the Velocity Verlet method.
Definition at line 24 of file microCanonicalMD.h.
Constructor & Destructor Documentation
| BALL::MicroCanonicalMD::MicroCanonicalMD | ( | ) |
The default constructor with no arguments.
| BALL::MicroCanonicalMD::MicroCanonicalMD | ( | ForceField & | myforcefield | ) |
This constructor expects a force field. The force field's options are used and no snapshots are taken.
| BALL::MicroCanonicalMD::MicroCanonicalMD | ( | ForceField & | myforcefield, | |
| SnapShotManager * | ssm | |||
| ) |
This constructor expects a force field and a snapshot-manager. The force field's options are used.
| BALL::MicroCanonicalMD::MicroCanonicalMD | ( | ForceField & | myforcefield, | |
| SnapShotManager * | ssm, | |||
| const Options & | myoptions | |||
| ) |
This constructor wants a force field, a snapshot manager and new options.
| BALL::MicroCanonicalMD::MicroCanonicalMD | ( | const MicroCanonicalMD & | rhs | ) |
Copy constructor.
| virtual BALL::MicroCanonicalMD::~MicroCanonicalMD | ( | ) | [virtual] |
The destructor.
Member Function Documentation
| void BALL::MicroCanonicalMD::calculateFactors | ( | ) | [protected] |
| MicroCanonicalMD& BALL::MicroCanonicalMD::operator= | ( | const MicroCanonicalMD & | rhs | ) |
Assignment operator.
| virtual void BALL::MicroCanonicalMD::setTimeStep | ( | double | step | ) | [virtual] |
Choose a new time step
Reimplemented from BALL::MolecularDynamics.
| virtual bool BALL::MicroCanonicalMD::setup | ( | ForceField & | myforcefield, | |
| SnapShotManager * | ssm, | |||
| const Options & | myoptions | |||
| ) | [virtual] |
This method does general setup things.
Reimplemented from BALL::MolecularDynamics.
| virtual bool BALL::MicroCanonicalMD::setup | ( | ForceField & | myforcefield, | |
| SnapShotManager * | ssm | |||
| ) | [virtual] |
This method does general setup things.
Reimplemented from BALL::MolecularDynamics.
| virtual bool BALL::MicroCanonicalMD::simulateIterations | ( | Size | number, | |
| bool | restart = false | |||
| ) | [virtual] |
This method does the actual simulation stuff. It runs for the indicated number of iterations. restart = true means that the counting of iterations is continued from the previous run.
Reimplemented from BALL::MolecularDynamics.
| virtual bool BALL::MicroCanonicalMD::specificSetup | ( | ) | [virtual] |
This method is meant for additional preparations apart from those done in setup.
Reimplemented from BALL::MolecularDynamics.
Member Data Documentation
vector<AuxFactors> BALL::MicroCanonicalMD::mass_factor_ [protected] |
Definition at line 131 of file microCanonicalMD.h.
