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UIestimator::UIestimator Class Reference

#include <colvar_UIestimator.h>

List of all members.

Public Methods

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:

colvar_UIestimator.h

Generated on Mon Nov 17 02:49:10 2025 for VMD (current) by doxygen1.2.14 written by Dimitri van Heesch, © 1997-2002