LoopTK Configuration Sampling technique. This sampler can be used to sample close-loop chain/subchain conformations. More...

Public Member Functions
	LoopTKSampler (PProtein *chain)
	Construct a LoopTK configuration sampler for specific chain.

virtual	~LoopTKSampler ()
	Destructor.

void	sample (const double time, const int s, const int e, const int num=-1)
	Sample conformations of sub-loop from residue s to residue e. More...

double	evaluate_log (PProtein *chain)
	Evaluate the chain according to priors. More...

void	enableBFactors (PProtein *protein=NULL)
	Enable using B-factors as priors. More...

void	disableBFactors ()
	Disable using B-factors as priors.

Static Public Member Functions
static PProtein *	perturb (PProtein *chain, const double time, const int s, const int e)
	Perturb a chain segment for some time. More...

Detailed Description

LoopTK Configuration Sampling technique. This sampler can be used to sample close-loop chain/subchain conformations.

Member Function Documentation

void LoopTKSampler::enableBFactors ( PProtein * protein = NULL )

Enable using B-factors as priors.

Parameters

protein a protein conformation with desired atom positions

double LoopTKSampler::evaluate_log ( PProtein * chain )

Evaluate the chain according to priors.

Parameters

chain chain to be evaluated

PProtein * LoopTKSampler::perturb	(	PProtein *	chain,
		const double	time,
		const int	s,
		const int	e
	)

static

Perturb a chain segment for some time.

Parameters

Sample conformations of sub-loop from residue s to residue e.

Parameters

time	time duration to sample
s	index of starting residue
e	index of ending residue
num	number of top-scores conformations to be saved, by default, save all conformations.

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