ParM  parm
A molecular dynamics library
Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
CollectionCD Class Reference

Collision-Driven Dynamics. More...

#include <collection.hpp>

Inheritance diagram for CollectionCD:
Collection CollectionCDBD

Public Member Functions

 CollectionCD (sptr< OriginBox > box, sptr< AtomGroup > atoms, const flt dt, vector< flt > sizes=vector< flt >(), vector< sptr< Interaction > > interactions=vector< sptr< Interaction > >(), vector< sptr< StateTracker > > trackers=vector< sptr< StateTracker > >(), vector< sptr< Constraint > > constraints=vector< sptr< Constraint > >())
 
void reset_velocities (flt T)
 
bool take_step (flt tlim=-1)
 
void timestep ()
 Take one step forward in time. More...
 
long long events_processed ()
 
- Public Member Functions inherited from Collection
 Collection (sptr< Box > box, sptr< AtomGroup > atoms, vector< sptr< Interaction > > interactions=vector< sptr< Interaction > >(), vector< sptr< StateTracker > > trackers=vector< sptr< StateTracker > >(), vector< sptr< Constraint > > constraints=vector< sptr< Constraint > >(), bool should_initialize=true)
 
virtual void initialize ()
 
virtual void set_forces (bool constraints_and_a=true)
 Set forces. More...
 
flt degrees_of_freedom ()
 Total degrees of freedom. More...
 
flt potential_energy ()
 
flt energy ()
 Total energy, including both potential and kinetic_energy. More...
 
virtual flt temp (bool minuscomv=true)
 
virtual flt kinetic_energy ()
 
virtual flt virial ()
 
virtual flt pressure ()
 Returns (1/d V) Σ ri dot fi where d is number of dimensions note that Interaction->pressure just returns Σ ri dot fi. More...
 
sptr< Boxget_box ()
 
Vec com ()
 
Vec com_velocity ()
 
Vec angular_momentum (const Vec &loc)
 Shortcut to AtomGroup method of the same name. More...
 
Vec angular_momentum ()
 Shortcut to AtomGroup method of the same name. More...
 
flt gyradius ()
 
virtual ~Collection ()
 
void reset_com_velocity ()
 Shortcut to AtomGroup method of the same name. More...
 
void reset_L ()
 Shortcut to AtomGroup method of the same name. More...
 
void scale_velocities (flt scaleby)
 Scale all velocities by a factor. More...
 
void scale_velocities_to_temp (flt T, bool minuscomv=true)
 Scale all velocities to get to a specific temperature. More...
 
void scale_velocities_to_energy (flt E)
 Scale all velocities to get to a specific total energy. More...
 
void add_interaction (sptr< Interaction > inter)
 
void add_tracker (sptr< StateTracker > track)
 
void add_constraint (sptr< Constraint > c)
 
void add (sptr< Interaction > a)
 
void add (sptr< StateTracker > a)
 
void add (sptr< Constraint > a)
 
vector< sptr< Interaction > > get_interactions ()
 

Protected Member Functions

void reset_events ()
 diameters More...
 
void line_advance (flt deltat)
 
- Protected Member Functions inherited from Collection
void update_trackers ()
 To be called immediately after setting particle positions and velocities; lets StateTracker instances stay updated automatically. More...
 
void update_constraint_positions ()
 To be called approximately after forces have been set. More...
 
void update_constraint_velocities ()
 
void update_constraint_forces ()
 
virtual flt set_forces_get_pressure (bool constraints_and_a=true)
 

Protected Attributes

flt dt
 
flt curt
 
long long numevents
 
set< Eventevents
 
vector< fltatomsizes
 
- Protected Attributes inherited from Collection
sptr< Boxbox
 
sptr< AtomGroupatoms
 
vector< sptr< Interaction > > interactions
 
vector< sptr< StateTracker > > trackers
 
vector< sptr< Constraint > > constraints
 

Detailed Description

Collision-Driven Dynamics.

Constructor & Destructor Documentation

CollectionCD::CollectionCD ( sptr< OriginBox box,
sptr< AtomGroup atoms,
const flt  dt,
vector< flt sizes = vector<flt>(),
vector< sptr< Interaction > >  interactions = vector<sptr<Interaction> >(),
vector< sptr< StateTracker > >  trackers = vector<sptr<StateTracker> >(),
vector< sptr< Constraint > >  constraints = vector<sptr<Constraint> >() 
)
inline

Member Function Documentation

long long CollectionCD::events_processed ( )
inline
void CollectionCD::line_advance ( flt  deltat)
protected
void CollectionCD::reset_events ( )
protected

diameters

void CollectionCD::reset_velocities ( flt  T)
bool CollectionCD::take_step ( flt  tlim = -1)
void CollectionCD::timestep ( )
virtual

Take one step forward in time.

Implements Collection.

Reimplemented in CollectionCDBD.

Member Data Documentation

vector<flt> CollectionCD::atomsizes
protected
flt CollectionCD::curt
protected
flt CollectionCD::dt
protected
set<Event> CollectionCD::events
protected
long long CollectionCD::numevents
protected

The documentation for this class was generated from the following files: