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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:

classcolvar__grid.html
colvarparse
colvarparams

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...

Detailed Description

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

Definition at line 1058 of file colvargrid.h.

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.

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.

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