#include <collection.hpp>

Inheritance diagram for CollectionVerletNPT:

Public Member Functions
void	resetvhalf ()

	CollectionVerletNPT (sptr< OriginBox > box, sptr< AtomGroup > atoms, const flt dt, const flt P, const flt QP, const flt T, const flt QT, vector< sptr< Interaction > > interactions=vector< sptr< Interaction > >(), vector< sptr< StateTracker > > trackers=vector< sptr< StateTracker > >(), vector< sptr< Constraint > > constraints=vector< sptr< Constraint > >())

void	timestep ()
	Take one step forward in time. More...

void	set_dt (flt newdt)

void	reset_com_velocity ()

void	reset_L ()

void	scale_velocities (flt scaleby)

void	scale_velocities_to_temp (flt T)

void	scale_velocities_to_energy (flt E)

flt	get_eta ()

flt	det_xi_dot ()

flt	get_pressure ()

Vec	get_vhalf (uint n)

flt	hamiltonian ()

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< 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	eta

flt	xidot

flt	lastxidot

flt	lastV

flt	etasum

vector< Vec >	vhalf

flt	P

flt	QP

flt	T

flt	QT

flt	curP

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

CollectionVerletNPT::CollectionVerletNPT	(	sptr< OriginBox >	box,
		sptr< AtomGroup >	atoms,
		const flt	dt,
		const flt	P,
		const flt	QP,
		const flt	T,
		const flt	QT,
		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

flt CollectionVerletNPT::det_xi_dot ( )

inline

flt CollectionVerletNPT::get_eta ( )

inline

flt CollectionVerletNPT::get_pressure ( )

inline

Vec CollectionVerletNPT::get_vhalf ( uint n )

inline

flt CollectionVerletNPT::hamiltonian ( )

inline

void CollectionVerletNPT::reset_com_velocity ( )

inline

void CollectionVerletNPT::reset_L ( )

inline

void CollectionVerletNPT::resetvhalf ( )

void CollectionVerletNPT::scale_velocities ( flt scaleby )

inline

void CollectionVerletNPT::scale_velocities_to_energy ( flt E )

inline

void CollectionVerletNPT::scale_velocities_to_temp ( flt T )

inline

void CollectionVerletNPT::set_dt ( flt newdt )

inline

void CollectionVerletNPT::timestep ( )

virtual

Take one step forward in time.

Implements Collection.

Member Data Documentation

flt CollectionVerletNPT::curP

flt CollectionVerletNPT::dt

flt CollectionVerletNPT::eta

flt CollectionVerletNPT::etasum

flt CollectionVerletNPT::lastV

flt CollectionVerletNPT::lastxidot

flt CollectionVerletNPT::P

flt CollectionVerletNPT::QP

flt CollectionVerletNPT::QT

flt CollectionVerletNPT::T

vector<Vec> CollectionVerletNPT::vhalf

flt CollectionVerletNPT::xidot

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

src/collection.hpp
src/collection.cpp

Public Member Functions

Public Attributes

Additional Inherited Members

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation