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.
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] |