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colvar_grid_count Class Reference

\brief Colvar_grid derived class to hold counters in discrete n-dim colvar space. More...

#include <colvargrid.h>

Inheritance diagram for colvar_grid_count:

List of all members.

Public Methods
	colvar_grid_count ()
	Default constructor. More...
virtual	~colvar_grid_count ()
	Destructor. More...
	colvar_grid_count (std::vector< int > const &nx_i, size_t const &def_count=0)
	Constructor. More...
	colvar_grid_count (std::vector< colvar * > &colvars, size_t const &def_count=0, bool add_extra_bin=false)
	Constructor from a vector of colvars. More...
void	incr_count (std::vector< int > const &ix)
	Increment the counter at given position. More...
size_t const &	new_count (std::vector< int > const &ix, size_t const &imult=0)
	\brief Get the binned count indexed by ix from the newly read data. More...
std::istream &	read_multicol (std::istream &is, bool add=false)
	Read a grid written by write_multicol(), incrementin if data is true. More...
int	read_multicol (std::string const &filename, std::string description="grid file", bool add=false)
	Read a grid written by write_multicol(), incrementin if data is true. More...
std::ostream &	write_multicol (std::ostream &os) const
	Write grid in a format which is both human-readable and gnuplot-friendly. More...
int	write_multicol (std::string const &filename, std::string description="grid file") const
	Write grid in a format which is both human-readable and gnuplot-friendly. More...
std::ostream &	write_opendx (std::ostream &os) const
	Write the grid data without labels, as they are represented in memory. More...
int	write_opendx (std::string const &filename, std::string description="grid file") const
	Write the grid data without labels, as they are represented in memory. More...
virtual void	value_input (std::vector< int > const &ix, size_t const &t, size_t const &imult=0, bool add=false)
	Enter or add a value, but also handle parent grid. More...
cvm::real	log_gradient_finite_diff (const std::vector< int > &ix0, int n=0)
	\brief Return the log-gradient from finite differences on the *same* grid for dimension n. More...
cvm::real	gradient_finite_diff (const std::vector< int > &ix0, int n=0)
	\brief Return the gradient of discrete count from finite differences on the *same* grid for dimension n. More...

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Detailed Description

\brief Colvar_grid derived class to hold counters in discrete n-dim colvar space.

Definition at line 1058 of file colvargrid.h.

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Constructor & Destructor Documentation

colvar_grid_count::colvar_grid_count (    )

Default constructor. Definition at line 23 of file colvargrid.C. References colvar_grid< size_t >::mult.

virtual colvar_grid_count::~colvar_grid_count (    )  [inline, virtual]

Destructor. Definition at line 1066 of file colvargrid.h.

colvar_grid_count::colvar_grid_count (  std::vector< int > const &    nx_i, size_t const &    def_count = 0 )

Constructor. Definition at line 29 of file colvargrid.C.

colvar_grid_count::colvar_grid_count (  std::vector< colvar * > &    colvars, size_t const &    def_count = 0, bool    add_extra_bin = false )

Constructor from a vector of colvars. Definition at line 34 of file colvargrid.C.

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Member Function Documentation

cvm::real colvar_grid_count::gradient_finite_diff (  const std::vector< int > &    ix0, int    n = 0 )  [inline]

\brief Return the gradient of discrete count from finite differences on the *same* grid for dimension n. Definition at line 1183 of file colvargrid.h. References n, colvar_grid< size_t >::nx, colvar_grid< size_t >::periodic, colvar_grid< size_t >::value, colvar_grid< size_t >::widths, and colvar_grid< size_t >::wrap.

void colvar_grid_count::incr_count (  std::vector< int > const &    ix )  [inline]

Increment the counter at given position. Definition at line 1079 of file colvargrid.h. References colvar_grid< size_t >::address, and colvar_grid< size_t >::data. Referenced by colvar_grid_gradient::acc_force, colvar_grid_gradient::acc_value, and colvar_grid_scalar::acc_value.

cvm::real colvar_grid_count::log_gradient_finite_diff (  const std::vector< int > &    ix0, int    n = 0 )  [inline]

\brief Return the log-gradient from finite differences on the *same* grid for dimension n. Definition at line 1134 of file colvargrid.h. References colvarmodule::logn, n, colvar_grid< size_t >::nx, colvar_grid< size_t >::periodic, colvar_grid< size_t >::value, colvar_grid< size_t >::widths, and colvar_grid< size_t >::wrap.

size_t const& colvar_grid_count::new_count (  std::vector< int > const &    ix, size_t const &    imult = 0 )  [inline]

\brief Get the binned count indexed by ix from the newly read data. Definition at line 1085 of file colvargrid.h. References colvar_grid< size_t >::address, and colvar_grid< size_t >::new_data. Referenced by colvar_grid_gradient::value_input, and colvar_grid_scalar::value_input.

int colvar_grid_count::read_multicol (  std::string const &    filename, std::string    description = "grid file", bool    add = false )

Read a grid written by write_multicol(), incrementin if data is true. Reimplemented from colvar_grid< size_t >. Definition at line 45 of file colvargrid.C. References colvar_grid::read_multicol.

std::istream & colvar_grid_count::read_multicol (  std::istream &    is, bool    add = false )

Read a grid written by write_multicol(), incrementin if data is true. Reimplemented from colvar_grid< size_t >. Definition at line 40 of file colvargrid.C. References colvar_grid::read_multicol.

virtual void colvar_grid_count::value_input (  std::vector< int > const &    ix, size_t const &    t, size_t const &    imult = 0, bool    add = false )  [inline, virtual]

Enter or add a value, but also handle parent grid. Reimplemented from colvar_grid< size_t >. Definition at line 1114 of file colvargrid.h. References colvar_grid< size_t >::address, colvar_grid< size_t >::data, colvar_grid< size_t >::has_data, colvar_grid< size_t >::has_parent_data, and colvar_grid< size_t >::new_data.

int colvar_grid_count::write_multicol (  std::string const &    filename, std::string    description = "grid file" )  const

Write grid in a format which is both human-readable and gnuplot-friendly. Reimplemented from colvar_grid< size_t >. Definition at line 57 of file colvargrid.C. References colvar_grid::write_multicol.

std::ostream & colvar_grid_count::write_multicol (  std::ostream &    os )  const

Write grid in a format which is both human-readable and gnuplot-friendly. Reimplemented from colvar_grid< size_t >. Definition at line 52 of file colvargrid.C. References colvar_grid::write_multicol. Referenced by colvarbias_ti::write_output_files.

int colvar_grid_count::write_opendx (  std::string const &    filename, std::string    description = "grid file" )  const

Write the grid data without labels, as they are represented in memory. Reimplemented from colvar_grid< size_t >. Definition at line 68 of file colvargrid.C. References colvar_grid::write_opendx.

std::ostream & colvar_grid_count::write_opendx (  std::ostream &    os )  const

Write the grid data without labels, as they are represented in memory. Reimplemented from colvar_grid< size_t >. Definition at line 63 of file colvargrid.C. References colvar_grid::write_opendx.

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

• colvargrid.h
• colvargrid.C

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