CollectionNLCGV Class Reference

#include <collection.hpp>

Inheritance diagram for CollectionNLCGV:

Public Member Functions
void	stepx (flt dx)
flt	fdota ()
flt	fdotf ()
flt	fdotv ()
flt	vdotv ()
	CollectionNLCGV (sptr< Box > box, sptr< AtomGroup > atoms, const flt dt, vector< sptr< Interaction > > interactions=vector< sptr< Interaction > >(), vector< sptr< StateTracker > > trackers=vector< sptr< StateTracker > >(), vector< sptr< Constraint > > constraints=vector< sptr< Constraint > >(), const flt kmax=1000, const uint secmax=10, const flt seceps=1e-4)
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...
void	reset ()
void	descend ()
void	timestep ()
	Take one step forward in time. More...
void	set_dt (flt newdt)
void	set_max_alpha (flt a)
void	set_max_alpha_fraction (flt a)
void	set_max_dx (flt d)
void	set_max_step (flt m)
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 ()
sptr< Box >	get_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	seceps
uint	secmax
flt	alphamax
flt	afrac
flt	dxmax
flt	stepmax
flt	kmax
flt	Knew
flt	k
flt	vl
flt	fl
flt	al
flt	alpha
flt	beta
flt	betaused
flt	dxsum
flt	alphavmax
uint	sec

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< Box >	box
sptr< AtomGroup >	atoms
vector< sptr< Interaction > >	interactions
vector< sptr< StateTracker > >	trackers
vector< sptr< Constraint > >	constraints

Constructor & Destructor Documentation

CollectionNLCGV::CollectionNLCGV	(	sptr< Box >	box,
		sptr< AtomGroup >	atoms,
		const flt	dt,
		vector< sptr< Interaction > >	interactions = vector<sptr<Interaction> >(),
		vector< sptr< StateTracker > >	trackers = vector<sptr<StateTracker> >(),
		vector< sptr< Constraint > >	constraints = vector<sptr<Constraint> >(),
		const flt	kmax = 1000,
		const uint	secmax = 10,
		const flt	seceps = 1e-4
	)

Member Function Documentation

void CollectionNLCGV::descend

(

)

flt CollectionNLCGV::fdota

(

)

flt CollectionNLCGV::fdotf

(

)

flt CollectionNLCGV::fdotv

(

)

flt CollectionNLCGV::pressure ( )

virtual

Returns (1/d V) Σ ri dot fi where d is number of dimensions note that Interaction->pressure just returns Σ ri dot fi.

Reimplemented from Collection.

void CollectionNLCGV::reset

(

)

void CollectionNLCGV::set_dt ( flt  newdt )

inline

void CollectionNLCGV::set_max_alpha ( flt  a )

inline

void CollectionNLCGV::set_max_alpha_fraction ( flt  a )

inline

void CollectionNLCGV::set_max_dx ( flt  d )

inline

void CollectionNLCGV::set_max_step ( flt  m )

inline

void CollectionNLCGV::stepx

(

flt

dx

)

void CollectionNLCGV::timestep ( )

virtual

Take one step forward in time.

Secant stepping

Implements Collection.

flt CollectionNLCGV::vdotv

(

)

Member Data Documentation

flt CollectionNLCGV::afrac

flt CollectionNLCGV::al

flt CollectionNLCGV::alpha

flt CollectionNLCGV::alphamax

flt CollectionNLCGV::alphavmax

flt CollectionNLCGV::beta

flt CollectionNLCGV::betaused

flt CollectionNLCGV::dt

flt CollectionNLCGV::dxmax

flt CollectionNLCGV::dxsum

flt CollectionNLCGV::fl

flt CollectionNLCGV::k

flt CollectionNLCGV::kmax

flt CollectionNLCGV::Knew

uint CollectionNLCGV::sec

flt CollectionNLCGV::seceps

uint CollectionNLCGV::secmax

flt CollectionNLCGV::stepmax

flt CollectionNLCGV::vl

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

• src/collection.hpp
• src/collection.cpp