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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)


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.


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.


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