colvarbias_histogram.h
212a95528583lammps-icms

colvarbias_histogram.h
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			// -- c++ --

			#ifndef COLVARBIAS_HISTOGRAM_H
			#define COLVARBIAS_HISTOGRAM_H

			#include <vector>
			#include <list>
			#include <sstream>
			#include <iomanip>

			#include "colvarbias.h"
			#include "colvargrid.h"

			/// Histogram "bias" (does as the name says)
			class colvarbias_histogram : public colvarbias {

			public:

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

			int update();

			int write_output_files();

			protected:

			/// n-dim histogram
			colvar_grid_scalar *grid;
			std::vector<int> bin;
			std::string out_name, out_name_dx;
			size_t output_freq;

			/// If one or more of the variables are \link type_vector \endlink, treat them as arrays of this length
			size_t colvar_array_size;
			/// If colvar_array_size is larger than 1, weigh each one by this number before accumulating the histogram
			std::vector<cvm::real> weights;

			std::istream& read_restart(std::istream&);
			std::ostream& write_restart(std::ostream&);
			};

			#endif