ParM  parm
A molecular dynamics library
Public Member Functions | Static Public Member Functions | Public Attributes | List of all members
CollectionGear4NPT Class Reference

#include <collection.hpp>

Inheritance diagram for CollectionGear4NPT:
Collection

Public Member Functions

void resetbs ()
 
 CollectionGear4NPT (sptr< OriginBox > box, sptr< AtomGroup > atoms, const flt dt, uint ncorrectionsteps, vector< sptr< InteractionPairsX > > interactions=vector< sptr< InteractionPairsX > >(), vector< sptr< StateTracker > > trackers=vector< sptr< StateTracker > >(), vector< sptr< Constraint > > constraints=vector< sptr< Constraint > >())
 
 CollectionGear4NPT (sptr< OriginBox > box, const flt dt, sptr< AtomGroup > atoms, vector< sptr< InteractionPairsX > > interactions=vector< sptr< InteractionPairsX > >(), vector< sptr< StateTracker > > trackers=vector< sptr< StateTracker > >(), vector< sptr< Constraint > > constraints=vector< sptr< Constraint > >())
 
void set_forces (bool constraints_and_a=true)
 Set forces. More...
 
void timestep ()
 Take one step forward in time. More...
 
- 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 ()
 
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 ()
 

Static Public Member Functions

static vector< sptr< Interaction > > tointerpair (vector< sptr< InteractionPairsX > > &)
 

Public Attributes

flt dt
 
XRPSummer xrpsums
 
uint ncorrec
 
flt V1
 
flt V2
 
flt V3
 
flt chi
 
flt chixi
 
vector< Vecxs1
 
vector< Vecxs2
 
vector< Vecxs3
 
vector< Vecvs2
 
vector< Vecvs3
 

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

CollectionGear4NPT::CollectionGear4NPT ( sptr< OriginBox box,
sptr< AtomGroup atoms,
const flt  dt,
uint  ncorrectionsteps,
vector< sptr< InteractionPairsX > >  interactions = vector<sptr<InteractionPairsX> >(),
vector< sptr< StateTracker > >  trackers = vector<sptr<StateTracker> >(),
vector< sptr< Constraint > >  constraints = vector<sptr<Constraint> >() 
)
inline
CollectionGear4NPT::CollectionGear4NPT ( sptr< OriginBox box,
const flt  dt,
sptr< AtomGroup atoms,
vector< sptr< InteractionPairsX > >  interactions = vector<sptr<InteractionPairsX> >(),
vector< sptr< StateTracker > >  trackers = vector<sptr<StateTracker> >(),
vector< sptr< Constraint > >  constraints = vector<sptr<Constraint> >() 
)
inline

Member Function Documentation

void CollectionGear4NPT::resetbs ( )
inline
void CollectionGear4NPT::set_forces ( bool  constraints_and_a = true)
virtual

Set forces.

This should be called at the beginning of the simulation, and will also be called by timestep()

Reimplemented from Collection.

void CollectionGear4NPT::timestep ( )
virtual

Take one step forward in time.

Prediction

Correction

Implements Collection.

vector< sptr< Interaction > > CollectionGear4NPT::tointerpair ( vector< sptr< InteractionPairsX > > &  v)
static

Member Data Documentation

flt CollectionGear4NPT::chi
flt CollectionGear4NPT::chixi
flt CollectionGear4NPT::dt
uint CollectionGear4NPT::ncorrec
flt CollectionGear4NPT::V1
flt CollectionGear4NPT::V2
flt CollectionGear4NPT::V3
vector<Vec> CollectionGear4NPT::vs2
vector<Vec> CollectionGear4NPT::vs3
XRPSummer CollectionGear4NPT::xrpsums
vector<Vec> CollectionGear4NPT::xs1
vector<Vec> CollectionGear4NPT::xs2
vector<Vec> CollectionGear4NPT::xs3

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