colvarbias_histogram Class Reference

Histogram "bias" (does as the name says). More...

#include <colvarbias_abf.h>

Inheritance diagram for colvarbias_histogram:

List of all members.

Public Member Functions
	colvarbias_histogram (std::string const &conf, char const *key)
	Histogram "bias" constructor.
	~colvarbias_histogram ()
	Destructor.
cvm::real	update ()
	Update the grid.

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Detailed Description

Histogram "bias" (does as the name says).

Definition at line 71 of file colvarbias_abf.h.

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Constructor & Destructor Documentation

colvarbias_histogram::colvarbias_histogram (  std::string const &  conf, char const *  key )

Histogram "bias" constructor. Definition at line 370 of file colvarbias_abf.C. References colvarmodule::fatal_error(), and colvarmodule::log(). : colvarbias (conf, key), grid (NULL) { get_keyval (conf, "outputfreq", output_freq, cvm::restart_out_freq); if ( output_freq == 0 ) { cvm::fatal_error ("User required histogram with zero output frequency"); } grid = new colvar_grid_count (colvars); bin.assign (colvars.size(), 0); out_name = cvm::output_prefix + "." + this->name + ".dat"; cvm::log ("Histogram will be written to file " + out_name); cvm::log ("Finished histogram setup.\n"); }

colvarbias_histogram::~colvarbias_histogram (   )

Destructor. Definition at line 390 of file colvarbias_abf.C. { if (grid_os.good()) grid_os.close(); if (grid) { delete grid; grid = NULL; } }

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Member Function Documentation

cvm::real colvarbias_histogram::update (   )  [virtual]

Update the grid. Implements colvarbias. Definition at line 401 of file colvarbias_abf.C. References colvar_grid< T >::current_bin_scalar(), colvarmodule::debug(), colvarmodule::fatal_error(), colvar_grid_count::incr_count(), colvar_grid< T >::index_ok(), colvarmodule::log(), colvarmodule::step_absolute(), and colvar_grid< T >::write_multicol(). { if (cvm::debug()) cvm::log ("Updating Grid bias " + this->name); for (size_t i=0; i<colvars.size(); i++) { bin[i] = grid->current_bin_scalar(i); } if ( grid->index_ok (bin) ) { // Only within bounds of the grid... grid->incr_count (bin); } if (output_freq && (cvm::step_absolute() % output_freq) == 0) { if (cvm::debug()) cvm::log ("Histogram bias trying to write grid to disk"); grid_os.open (out_name.c_str()); if (!grid_os.good()) cvm::fatal_error ("Error opening histogram file " + out_name + " for writing"); grid->write_multicol (grid_os); grid_os.close (); } return 0.0; // no bias energy for histogram }

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

• colvarbias_abf.h
• colvarbias_abf.C

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