mcpele::MC Class Reference

#include <mc.h>

List of all members.

Public Types
typedef std::vector < std::shared_ptr< Action > >	actions_t
typedef std::vector < std::shared_ptr< AcceptTest > >	accept_t
typedef std::vector < std::shared_ptr< ConfTest > >	conf_t
Public Member Functions
	MC (std::shared_ptr< pele::BasePotential > potential, pele::Array< double > &coords, const double temperature)
virtual	~MC ()
void	one_iteration ()
void	run (const size_t max_iter)
void	set_temperature (const double T)
double	get_temperature () const
void	set_report_steps (const size_t report_steps)
size_t	get_report_steps () const
void	add_action (std::shared_ptr< Action > action)
void	add_accept_test (std::shared_ptr< AcceptTest > accept_test)
void	add_conf_test (std::shared_ptr< ConfTest > conf_test)
void	add_late_conf_test (std::shared_ptr< ConfTest > conf_test)
void	set_takestep (std::shared_ptr< TakeStep > takestep)
std::shared_ptr< TakeStep >	get_takestep () const
void	set_coordinates (pele::Array< double > &coords, double energy)
double	get_energy () const
void	reset_energy ()
double	get_trial_energy () const
pele::Array< double >	get_coords () const
pele::Array< double >	get_trial_coords () const
double	get_norm_coords () const
size_t	get_naccept () const
size_t	get_nreject () const
double	get_accepted_fraction () const
double	get_conf_rejection_fraction () const
double	get_E_rejection_fraction () const
size_t	get_iterations_count () const
size_t	get_neval () const
std::shared_ptr < pele::BasePotential >	get_potential_ptr ()
bool	take_step_specified () const
bool	report_steps_specified () const
void	check_input ()
void	set_print_progress (const bool input)
void	set_print_progress ()
bool	get_success () const
void	abort ()
Public Attributes
size_t	m_niter
size_t	m_neval
double	m_temperature
double	m_energy
double	m_trial_energy
Protected Member Functions
double	compute_energy (pele::Array< double > x)
bool	do_conf_tests (pele::Array< double > x)
bool	do_accept_tests (pele::Array< double > xtrial, double etrial, pele::Array< double > xold, double eold)
bool	do_late_conf_tests (pele::Array< double > x)
void	do_actions (pele::Array< double > x, double energy, bool success)
void	take_steps ()
Protected Attributes
std::shared_ptr < pele::BasePotential >	m_potential
pele::Array< double >	m_coords
pele::Array< double >	m_trial_coords
actions_t	m_actions
accept_t	m_accept_tests
conf_t	m_conf_tests
conf_t	m_late_conf_tests
std::shared_ptr< TakeStep >	m_take_step
size_t	m_nitercount
size_t	m_accept_count
size_t	m_E_reject_count
size_t	m_conf_reject_count
bool	m_success
bool	m_print_progress

---

Detailed Description

Monte Carlo _coords and _trialcoords are arrays that store coordinates and trial coordinates respectively _potential is on object of Pele::BasePotential type that defines the interaction potential _E_reject_count is the count of rejections due to an energy test (e.g. Metropolis) _conf_reject_count is the count of rejections due to a configuration test (e.g. spherical container) _niter is the count of steps whithin a MCMC run, it is reset to zero at the end of the run _nitercount is the cumulative number of MCMC steps taken by the class _neval is the number of energy evaluations _temperature is the temperature at which the simulation is performed _energy is the current energy of the system _success records whether the step has been accepted or rejected

Definition at line 83 of file mc.h.

---

Member Typedef Documentation

typedef std::vector<std::shared_ptr<AcceptTest> > mcpele::MC::accept_t

Definition at line 86 of file mc.h.

typedef std::vector<std::shared_ptr<Action> > mcpele::MC::actions_t

Definition at line 85 of file mc.h.

typedef std::vector<std::shared_ptr<ConfTest> > mcpele::MC::conf_t

Definition at line 87 of file mc.h.

---

Constructor & Destructor Documentation

mcpele::MC::MC	(	std::shared_ptr< pele::BasePotential >	potential,
		pele::Array< double > &	coords,
		const double	temperature
	)

Definition at line 8 of file mc.cpp.

virtual mcpele::MC::~MC

(

)

[inline, virtual]

Definition at line 115 of file mc.h.

---

Member Function Documentation

void mcpele::MC::abort

(

)

[inline]

this will trigger premature exit from the MC run loop

Definition at line 155 of file mc.h.

void mcpele::MC::add_accept_test

(

std::shared_ptr< AcceptTest >

accept_test

)

[inline]

Definition at line 123 of file mc.h.

void mcpele::MC::add_action

(

std::shared_ptr< Action >

action

)

[inline]

Definition at line 122 of file mc.h.

void mcpele::MC::add_conf_test

(

std::shared_ptr< ConfTest >

conf_test

)

[inline]

Definition at line 124 of file mc.h.

void mcpele::MC::add_late_conf_test

(

std::shared_ptr< ConfTest >

conf_test

)

[inline]

Definition at line 125 of file mc.h.

void mcpele::MC::check_input

(

)

Definition at line 137 of file mc.cpp.

double mcpele::MC::compute_energy

(

pele::Array< double >

x

)

[inline, protected]

Definition at line 157 of file mc.h.

bool mcpele::MC::do_accept_tests	(	pele::Array< double >	xtrial,
		double	etrial,
		pele::Array< double >	xold,
		double	eold
	)		[protected]

perform the acceptance tests. Stop as soon as one of them fails

Definition at line 49 of file mc.cpp.

void mcpele::MC::do_actions	(	pele::Array< double >	x,
		double	energy,
		bool	success
	)		[protected]

Definition at line 78 of file mc.cpp.

bool mcpele::MC::do_conf_tests

(

pele::Array< double >

x

)

[protected]

perform the configuration tests. Stop as soon as one of them fails

Definition at line 33 of file mc.cpp.

bool mcpele::MC::do_late_conf_tests

(

pele::Array< double >

x

)

[protected]

perform the configuration tests. Stop as soon as one of them fails

Definition at line 65 of file mc.cpp.

double mcpele::MC::get_accepted_fraction

(

)

const [inline]

Definition at line 137 of file mc.h.

double mcpele::MC::get_conf_rejection_fraction

(

)

const [inline]

Definition at line 139 of file mc.h.

pele::Array<double> mcpele::MC::get_coords

(

)

const [inline]

Definition at line 132 of file mc.h.

double mcpele::MC::get_E_rejection_fraction

(

)

const [inline]

Definition at line 141 of file mc.h.

double mcpele::MC::get_energy

(

)

const [inline]

Definition at line 129 of file mc.h.

size_t mcpele::MC::get_iterations_count

(

)

const [inline]

Definition at line 143 of file mc.h.

size_t mcpele::MC::get_naccept

(

)

const [inline]

Definition at line 135 of file mc.h.

size_t mcpele::MC::get_neval

(

)

const [inline]

Definition at line 144 of file mc.h.

double mcpele::MC::get_norm_coords

(

)

const [inline]

Definition at line 134 of file mc.h.

size_t mcpele::MC::get_nreject

(

)

const [inline]

Definition at line 136 of file mc.h.

std::shared_ptr<pele::BasePotential> mcpele::MC::get_potential_ptr

(

)

[inline]

Definition at line 145 of file mc.h.

size_t mcpele::MC::get_report_steps

(

)

const [inline]

Definition at line 121 of file mc.h.

bool mcpele::MC::get_success

(

)

const [inline]

Definition at line 151 of file mc.h.

std::shared_ptr<TakeStep> mcpele::MC::get_takestep

(

)

const [inline]

Definition at line 127 of file mc.h.

double mcpele::MC::get_temperature

(

)

const [inline]

Definition at line 119 of file mc.h.

pele::Array<double> mcpele::MC::get_trial_coords

(

)

const [inline]

Definition at line 133 of file mc.h.

double mcpele::MC::get_trial_energy

(

)

const [inline]

Definition at line 131 of file mc.h.

void mcpele::MC::one_iteration

(

)

Definition at line 91 of file mc.cpp.

bool mcpele::MC::report_steps_specified

(

)

const [inline]

Definition at line 147 of file mc.h.

void mcpele::MC::reset_energy

(

)

Definition at line 155 of file mc.cpp.

void mcpele::MC::run

(

const size_t

max_iter

)

Definition at line 163 of file mc.cpp.

void mcpele::MC::set_coordinates	(	pele::Array< double > &	coords,
		double	energy
	)

Definition at line 148 of file mc.cpp.

void mcpele::MC::set_print_progress

(

const bool

input

)

[inline]

Definition at line 149 of file mc.h.

void mcpele::MC::set_print_progress

(

)

[inline]

Definition at line 150 of file mc.h.

void mcpele::MC::set_report_steps

(

const size_t

report_steps

)

[inline]

Definition at line 120 of file mc.h.

void mcpele::MC::set_takestep

(

std::shared_ptr< TakeStep >

takestep

)

[inline]

Definition at line 126 of file mc.h.

void mcpele::MC::set_temperature

(

const double

T

)

[inline]

Definition at line 118 of file mc.h.

bool mcpele::MC::take_step_specified

(

)

const [inline]

Definition at line 146 of file mc.h.

void mcpele::MC::take_steps

(

)

[protected]

Definition at line 85 of file mc.cpp.

---

Member Data Documentation

size_t mcpele::MC::m_accept_count [protected]

Definition at line 98 of file mc.h.

accept_t mcpele::MC::m_accept_tests [protected]

Definition at line 93 of file mc.h.

actions_t mcpele::MC::m_actions [protected]

Definition at line 92 of file mc.h.

size_t mcpele::MC::m_conf_reject_count [protected]

Definition at line 100 of file mc.h.

conf_t mcpele::MC::m_conf_tests [protected]

Definition at line 94 of file mc.h.

pele::Array<double> mcpele::MC::m_coords [protected]

Definition at line 90 of file mc.h.

size_t mcpele::MC::m_E_reject_count [protected]

Definition at line 99 of file mc.h.

double mcpele::MC::m_energy

Definition at line 109 of file mc.h.

conf_t mcpele::MC::m_late_conf_tests [protected]

Definition at line 95 of file mc.h.

size_t mcpele::MC::m_neval

Definition at line 107 of file mc.h.

size_t mcpele::MC::m_niter

Definition at line 106 of file mc.h.

size_t mcpele::MC::m_nitercount [protected]

Definition at line 97 of file mc.h.

std::shared_ptr<pele::BasePotential> mcpele::MC::m_potential [protected]

Definition at line 89 of file mc.h.

bool mcpele::MC::m_print_progress [protected]

Definition at line 103 of file mc.h.

bool mcpele::MC::m_success [protected]

Definition at line 101 of file mc.h.

std::shared_ptr<TakeStep> mcpele::MC::m_take_step [protected]

Definition at line 96 of file mc.h.

double mcpele::MC::m_temperature

Definition at line 108 of file mc.h.

pele::Array<double> mcpele::MC::m_trial_coords [protected]

Definition at line 91 of file mc.h.

double mcpele::MC::m_trial_energy

Definition at line 110 of file mc.h.

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

• mcpele/mc.h
• mc.cpp