PLMD::drr::UIestimator::UIestimator Class Reference

#include <colvar_UIestimator.h>

Public Member Functions
	UIestimator ()
	UIestimator (const std::vector< double > &lowerboundary_p, const std::vector< double > &upperboundary_p, const std::vector< double > &width_p, const std::vector< double > &krestr_p, const std::string &output_filename_p, const int output_freq_p, const bool restart_p, const std::vector< std::string > &input_filename_p, const double temperature_p)
	~UIestimator ()
bool	update (const int step, std::vector< double > x, std::vector< double > y)
void	update_output_filename (const std::string &filename)

Private Member Functions
void	calc_1D_pmf ()
void	calc_pmf ()
void	read_inputfiles (const std::vector< std::string > &input_filename)
void	write_1D_pmf ()
void	write_files ()
void	writehead (std::ofstream &os) const

Private Attributes
n_vector< int >	count
n_vector< int >	count_y
int	dimension
n_matrix	distribution_x_y
n_vector< std::vector< double > >	grad
n_vector< int >	input_count
std::vector< std::string >	input_filename
n_vector< std::vector< double > >	input_grad
std::vector< double >	krestr
std::vector< double >	lowerboundary
n_vector< double >	oneD_pmf
std::string	output_filename
int	output_freq
bool	restart
std::vector< n_vector< double > >	sigma_square
std::vector< n_vector< double > >	sum_x
std::vector< n_vector< double > >	sum_x_square
double	temperature
std::vector< double >	upperboundary
std::vector< double >	width
bool	written
bool	written_1D
std::vector< n_vector< double > >	x_av

Constructor & Destructor Documentation

UIestimator() [1/2]

PLMD::drr::UIestimator::UIestimator::UIestimator ( )

inline

UIestimator() [2/2]

PLMD::drr::UIestimator::UIestimator::UIestimator ( const std::vector< double > & lowerboundary_p, const std::vector< double > & upperboundary_p, const std::vector< double > & width_p, const std::vector< double > & krestr_p, const std::string & output_filename_p, const int output_freq_p, const bool restart_p, const std::vector< std::string > & input_filename_p, const double temperature_p )

inline

~UIestimator()

PLMD::drr::UIestimator::UIestimator::~UIestimator ( )

inline

Member Function Documentation

calc_1D_pmf()

void PLMD::drr::UIestimator::UIestimator::calc_1D_pmf ( )

inlineprivate

calc_pmf()

void PLMD::drr::UIestimator::UIestimator::calc_pmf ( )

inlineprivate

read_inputfiles()

void PLMD::drr::UIestimator::UIestimator::read_inputfiles ( const std::vector< std::string > & input_filename )

inlineprivate

update()

bool PLMD::drr::UIestimator::UIestimator::update ( const int step, std::vector< double > x, std::vector< double > y )

inline

update_output_filename()

void PLMD::drr::UIestimator::UIestimator::update_output_filename ( const std::string & filename )

inline

write_1D_pmf()

void PLMD::drr::UIestimator::UIestimator::write_1D_pmf ( )

inlineprivate

write_files()

void PLMD::drr::UIestimator::UIestimator::write_files ( )

inlineprivate

writehead()

void PLMD::drr::UIestimator::UIestimator::writehead ( std::ofstream & os ) const

inlineprivate

Member Data Documentation

count

n_vector<int> PLMD::drr::UIestimator::UIestimator::count

private

count_y

n_vector<int> PLMD::drr::UIestimator::UIestimator::count_y

private

dimension

int PLMD::drr::UIestimator::UIestimator::dimension

private

distribution_x_y

n_matrix PLMD::drr::UIestimator::UIestimator::distribution_x_y

private

grad

n_vector<std::vector<double> > PLMD::drr::UIestimator::UIestimator::grad

private

input_count

n_vector<int> PLMD::drr::UIestimator::UIestimator::input_count

private

input_filename

std::vector<std::string> PLMD::drr::UIestimator::UIestimator::input_filename

private

input_grad

n_vector<std::vector<double> > PLMD::drr::UIestimator::UIestimator::input_grad

private

krestr

std::vector<double> PLMD::drr::UIestimator::UIestimator::krestr

private

lowerboundary

std::vector<double> PLMD::drr::UIestimator::UIestimator::lowerboundary

private

oneD_pmf

n_vector<double> PLMD::drr::UIestimator::UIestimator::oneD_pmf

private

output_filename

std::string PLMD::drr::UIestimator::UIestimator::output_filename

private

output_freq

int PLMD::drr::UIestimator::UIestimator::output_freq

private

restart

bool PLMD::drr::UIestimator::UIestimator::restart

private

sigma_square

std::vector<n_vector<double> > PLMD::drr::UIestimator::UIestimator::sigma_square

private

sum_x

std::vector<n_vector<double> > PLMD::drr::UIestimator::UIestimator::sum_x

private

sum_x_square

std::vector<n_vector<double> > PLMD::drr::UIestimator::UIestimator::sum_x_square

private

temperature

double PLMD::drr::UIestimator::UIestimator::temperature

private

upperboundary

std::vector<double> PLMD::drr::UIestimator::UIestimator::upperboundary

private

width

std::vector<double> PLMD::drr::UIestimator::UIestimator::width

private

written

bool PLMD::drr::UIestimator::UIestimator::written

private

written_1D

bool PLMD::drr::UIestimator::UIestimator::written_1D

private

x_av

std::vector<n_vector<double> > PLMD::drr::UIestimator::UIestimator::x_av

private

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

• drr/colvar_UIestimator.h