mcpele::TakeStepPattern Class Reference

#include <take_step_pattern.h>

Inheritance diagram for mcpele::TakeStepPattern:

List of all members.

Public Member Functions
virtual	~TakeStepPattern ()
void	add_step (std::shared_ptr< TakeStep > step_input, const size_t repetitions_input=1)
void	displace (pele::Array< double > &coords, MC *mc)
void	report (pele::Array< double > &old_coords, const double old_energy, pele::Array< double > &new_coords, const double new_energy, const bool success, MC *mc)
std::vector< size_t >	get_pattern () const
std::vector< size_t >	get_pattern_direct ()

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Detailed Description

Create a pattern of TakeSteps to be exectuted by MC.

Example -------

To have MC looping over a pattern consisting of 99 times step_A and 1 time step_B, do e.g.: auto pot = std::make_shared<SomePotential>(SomeParameters); auto mc = std::make_shared<mcpele::MC>(pot, SomeCoordinates, SomeTemperature); auto step_pattern = std::make_shared<mcpele::TakeStepPattern>(); auto step_A = std::make_shared<SomeTakeStep>(SomeParameters); auto step_B = std::make_shared<SomeOtherTakeStep>(SomeOtherParameters); step_pattern->add_step(step_A, 99); step_pattern->add_step(step_B, 1); mc->set_takestep(step_pattern); mc->run(1e6);

Definition at line 26 of file take_step_pattern.h.

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Constructor & Destructor Documentation

virtual mcpele::TakeStepPattern::~TakeStepPattern

(

)

[inline, virtual]

Definition at line 30 of file take_step_pattern.h.

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Member Function Documentation

void mcpele::TakeStepPattern::add_step	(	std::shared_ptr< TakeStep >	step_input,
		const size_t	repetitions_input = 1
	)		[inline]

Definition at line 31 of file take_step_pattern.h.

void mcpele::TakeStepPattern::displace	(	pele::Array< double > &	coords,
		MC *	mc
	)		[virtual]

Implements mcpele::TakeStep.

Definition at line 5 of file take_step_pattern.cpp.

std::vector<size_t> mcpele::TakeStepPattern::get_pattern

(

)

const [inline]

Definition at line 38 of file take_step_pattern.h.

std::vector<size_t> mcpele::TakeStepPattern::get_pattern_direct

(

)

[inline]

Definition at line 39 of file take_step_pattern.h.

void mcpele::TakeStepPattern::report	(	pele::Array< double > &	old_coords,
		const double	old_energy,
		pele::Array< double > &	new_coords,
		const double	new_energy,
		const bool	success,
		MC *	mc
	)		[inline, virtual]

Reimplemented from mcpele::TakeStep.

Definition at line 34 of file take_step_pattern.h.

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

• mcpele/take_step_pattern.h
• take_step_pattern.cpp