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UIestimator::UIestimator Class Reference

#include <colvar_UIestimator.h>

List of all members.

Public Methods
	UIestimator ()
	UIestimator (const std::vector< double > &lowerboundary_input, const std::vector< double > &upperboundary_input, const std::vector< double > &width_input, const std::vector< double > &krestr_input, const std::string &output_filename_input, const int output_freq_input, const bool restart_input, const std::vector< std::string > &input_filename_input, const double temperature_input)
	~UIestimator ()
bool	update (cvm::step_number, std::vector< double > x, std::vector< double > y)
void	update_output_filename (const std::string &filename)
void	calc_pmf ()
void	calc_1D_pmf ()
void	write_1D_pmf ()
void	writehead (std::ostream &os) const
void	write_interal_data ()
void	write_files ()
void	read_inputfiles (const std::vector< std::string > filename)

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Constructor & Destructor Documentation

UIestimator::UIestimator::UIestimator (    )  [inline]

Definition at line 218 of file colvar_UIestimator.h.

UIestimator::UIestimator::UIestimator (  const std::vector< double > &    lowerboundary_input, const std::vector< double > &    upperboundary_input, const std::vector< double > &    width_input, const std::vector< double > &    krestr_input, const std::string &    output_filename_input, const int    output_freq_input, const bool    restart_input, const std::vector< std::string > &    input_filename_input, const double    temperature_input )  [inline]

Definition at line 221 of file colvar_UIestimator.h. References UIestimator::EPSILON, read_inputfiles, and UIestimator::Y_SIZE.

UIestimator::UIestimator::~UIestimator (    )  [inline]

Definition at line 303 of file colvar_UIestimator.h.

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Member Function Documentation

void UIestimator::UIestimator::calc_1D_pmf (    )  [inline]

Definition at line 483 of file colvar_UIestimator.h. References UIestimator::EPSILON. Referenced by write_files.

void UIestimator::UIestimator::calc_pmf (    )  [inline]

Definition at line 383 of file colvar_UIestimator.h. References colvarproxy_system::boltzmann, UIestimator::EPSILON, UIestimator::HALF_Y_SIZE, colvarmodule::main, and colvarmodule::proxy.

void UIestimator::UIestimator::read_inputfiles (  const std::vector< std::string >    filename )  [inline]

Definition at line 681 of file colvar_UIestimator.h. References colvarproxy_io::close_input_stream, UIestimator::EPSILON, colvarproxy_io::input_stream, colvarmodule::main, colvarmodule::proxy, and size. Referenced by UIestimator.

bool UIestimator::UIestimator::update (  cvm::step_number   , std::vector< double >    x, std::vector< double >    y )  [inline]

Definition at line 306 of file colvar_UIestimator.h. References UIestimator::EPSILON, UIestimator::EXTENDED_X_SIZE, and UIestimator::HALF_Y_SIZE. Referenced by colvarbias_abf::update.

void UIestimator::UIestimator::update_output_filename (  const std::string &    filename )  [inline]

Definition at line 344 of file colvar_UIestimator.h. Referenced by colvarbias_abf::update.

void UIestimator::UIestimator::write_1D_pmf (    )  [inline]

Definition at line 515 of file colvar_UIestimator.h. References colvarmodule::backup_file, and UIestimator::EPSILON. Referenced by write_files.

void UIestimator::UIestimator::write_files (    )  [inline]

Definition at line 592 of file colvar_UIestimator.h. References colvarmodule::backup_file, calc_1D_pmf, UIestimator::EPSILON, write_1D_pmf, and writehead.

void UIestimator::UIestimator::write_interal_data (    )  [inline]

Definition at line 545 of file colvar_UIestimator.h. References UIestimator::EPSILON, and n.

void UIestimator::UIestimator::writehead (  std::ostream &    os )  const [inline]

Definition at line 536 of file colvar_UIestimator.h. References UIestimator::EPSILON. Referenced by write_files.

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

• colvar_UIestimator.h

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