librelion-dev-common 1.3+dfsg-2 / usr / include / relion-1.3 / src / postprocessing.h

/***************************************************************************
 *
 * Author: "Sjors H.W. Scheres"
 * MRC Laboratory of Molecular Biology
 *
 * This program is free software; you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation; either version 2 of the License, or
 * (at your option) any later version.
 *
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU General Public License for more details.
 *
 * This complete copyright notice must be included in any revised version of the
 * source code. Additional authorship citations may be added, but existing
 * author citations must be preserved.
 ***************************************************************************/

#ifndef POSTPROCESSING_H_
#define POSTPROCESSING_H_

#include "src/image.h"
#include "src/multidim_array.h"
#include "src/metadata_table.h"
#include <src/fftw.h>
#include <src/time.h>
#include <src/mask.h>
#include <src/funcs.h>



class Postprocessing
{
public:

	// I/O Parser
	IOParser parser;

	// Verbosity
	int verb;

	// Input & Output rootname
	FileName fn_in, fn_out, fn_I1, fn_I2;

	// Images for the two half-reconstructions and the mask
	Image<double> I1, I2, I1phi, I2phi, Im;

	// Pixel size in Angstroms
	double angpix;

	/////// Masking

	// Perform automated masking (based on a density threshold)
	bool do_auto_mask;

	// Density threshold below which to calculate initial mask seed
	double ini_mask_density_threshold;

	// Number of pixels to extend the mask beyond the initial mask seed
	double extend_ini_mask;

	// Width (in pixels) for soft mask edge
	double width_soft_mask_edge;

	// From the resolution where the FSC drops below this value, randomize the phases in the two maps
	double randomize_fsc_at;

	// Filename for a user-provided mask
	FileName fn_mask;

	//////// Sharpening

	// Filename for the STAR-file with the MTF of the detector
	FileName fn_mtf;

	// Flag to indicate whether to perform Rosenthal&Henderson-2003 like B-factor estimation
	bool do_auto_bfac;

	// Flag to indicate whether we'll do masking
	bool do_mask;

	// Minimum and maximum resolution to use in the fit
	double fit_minres, fit_maxres;

	// User-provided (ad hoc) B-factor
	double adhoc_bfac;

	///////// Filtering

	// Flag to indicate whether to use FSC-weighting before B-factor sharpening
	bool do_fsc_weighting;

	// Frequency at which to low-pass filter the final map
	double low_pass_freq;

	// Width of raised cosine edge on low-pass filter
	int filter_edge_width;

	// Arrays to store FSC, Guinier curves etc
	MultidimArray<double> fsc_unmasked;
	MultidimArray<double> fsc_masked, fsc_random_masked, fsc_true;
	double global_intercept, global_slope, global_corr_coeff, global_bfactor, global_resol;
	// The Guinier plots
	std::vector<fit_point2D>  guinierin, guinierinvmtf, guinierweighted, guiniersharpen;

public:
	// Read command line arguments
	void read(int argc, char **argv);

	// Print usage instructions
	void usage();

	// Set parameters to some useful defaults
	void clear();

	// Initialise some stuff after reading
	void initialise();

	// Generate the mask (or read it from file)
	// Returns true if masking needs to be done, false otherwise
	bool getMask();

	// Make a mask automatically based on initial density threshold
	void getAutoMask();

	// Divide by MTF and perform FSC-weighted B-factor sharpening, as in Rosenthal and Henderson, 2003
	void sharpenMap();

	// This divides the input FT by the mtf (if fn_mtf !="")
	void divideByMtf(MultidimArray<Complex > &FT);

	// Make a Guinier plot from the Fourier transform of an image
	void makeGuinierPlot(MultidimArray<Complex > &FT, std::vector<fit_point2D> &guinier);

	// Apply sqrt(2FSC/(FSC=1)) weighting prior to B-factor sharpening
	void applyFscWeighting(MultidimArray<Complex > &FT, MultidimArray<double> my_fsc);

	// Output map and STAR files with metadata, also write final resolution to screen
	void writeOutput();

	// Write XML file for EMDB submission
	void writeFscXml(MetaDataTable &MDfsc);

	// General Running
	void run();

};

#endif /* POSTPROCESSING_H_ */