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

#include <collection.hpp>

Inheritance diagram for CollectionCDgrid:
Collection CollectionCDBDgrid

Public Member Functions

void reset_events (bool force=true)
 
void line_advance (flt deltat)
 
Event next_event (AtomID a)
 
 CollectionCDgrid (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 update_grid (bool force=true)
 
Gridget_grid ()
 
flt get_epsilon ()
 
void set_epsilon (flt eps)
 
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 ()
 

Public Attributes

flt dt
 
flt curt
 
long long numevents
 
set< Eventevents
 
vector< fltatomsizes
 
flt edge_epsilon
 diameters More...
 
Grid grid
 
flt gridt
 

Additional Inherited Members

- 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 inherited from Collection
sptr< Boxbox
 
sptr< AtomGroupatoms
 
vector< sptr< Interaction > > interactions
 
vector< sptr< StateTracker > > trackers
 
vector< sptr< Constraint > > constraints
 

Constructor & Destructor Documentation

CollectionCDgrid::CollectionCDgrid ( 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 CollectionCDgrid::events_processed ( )
inline
flt CollectionCDgrid::get_epsilon ( )
inline
Grid& CollectionCDgrid::get_grid ( )
inline
void CollectionCDgrid::line_advance ( flt  deltat)
Event CollectionCDgrid::next_event ( AtomID  a)
void CollectionCDgrid::reset_events ( bool  force = true)
void CollectionCDgrid::reset_velocities ( flt  T)
void CollectionCDgrid::set_epsilon ( flt  eps)
inline
bool CollectionCDgrid::take_step ( flt  tlim = -1)
void CollectionCDgrid::timestep ( )
virtual

Take one step forward in time.

Implements Collection.

Reimplemented in CollectionCDBDgrid.

void CollectionCDgrid::update_grid ( bool  force = true)

Member Data Documentation

vector<flt> CollectionCDgrid::atomsizes
flt CollectionCDgrid::curt
flt CollectionCDgrid::dt
flt CollectionCDgrid::edge_epsilon

diameters

set<Event> CollectionCDgrid::events
Grid CollectionCDgrid::grid
flt CollectionCDgrid::gridt
long long CollectionCDgrid::numevents

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