51 lines
1.5 KiB
C++
51 lines
1.5 KiB
C++
// -*- c++ -*-
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// This file is part of the Collective Variables module (Colvars).
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// The original version of Colvars and its updates are located at:
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// https://github.com/Colvars/colvars
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// Please update all Colvars source files before making any changes.
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// If you wish to distribute your changes, please submit them to the
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// Colvars repository at GitHub.
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#ifndef COLVARBIAS_HISTOGRAM_H
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#define COLVARBIAS_HISTOGRAM_H
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#include <vector>
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#include <list>
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#include <sstream>
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#include <iomanip>
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#include "colvarbias.h"
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#include "colvargrid.h"
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/// Histogram "bias" (does as the name says)
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class colvarbias_histogram : public colvarbias {
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public:
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colvarbias_histogram(char const *key);
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virtual ~colvarbias_histogram();
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virtual int init(std::string const &conf);
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virtual int update();
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virtual int write_output_files();
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virtual std::ostream & write_state_data(std::ostream &os);
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virtual cvm::memory_stream & write_state_data(cvm::memory_stream &os);
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virtual std::istream & read_state_data(std::istream &is);
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virtual cvm::memory_stream & read_state_data(cvm::memory_stream &is);
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protected:
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/// n-dim histogram
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colvar_grid_scalar *grid;
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std::vector<int> bin;
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std::string out_name, out_name_dx;
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/// If one or more of the variables are \link colvarvalue::type_vector \endlink, treat them as arrays of this length
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size_t colvar_array_size;
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/// If colvar_array_size is larger than 1, weigh each one by this number before accumulating the histogram
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std::vector<cvm::real> weights;
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};
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#endif
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