% [ p, fdb ] = ML_MS( p ) % Academic License Agreement % % Source Code % % Introduction % • This license agreement sets forth the terms and conditions under which the PAUL SCHERRER INSTITUT (PSI), CH-5232 Villigen-PSI, Switzerland (hereafter "LICENSOR") % will grant you (hereafter "LICENSEE") a royalty-free, non-exclusive license for academic, non-commercial purposes only (hereafter "LICENSE") to use the cSAXS % ptychography MATLAB package computer software program and associated documentation furnished hereunder (hereafter "PROGRAM"). % % Terms and Conditions of the LICENSE % 1. LICENSOR grants to LICENSEE a royalty-free, non-exclusive license to use the PROGRAM for academic, non-commercial purposes, upon the terms and conditions % hereinafter set out and until termination of this license as set forth below. % 2. LICENSEE acknowledges that the PROGRAM is a research tool still in the development stage. The PROGRAM is provided without any related services, improvements % or warranties from LICENSOR and that the LICENSE is entered into in order to enable others to utilize the PROGRAM in their academic activities. It is the % LICENSEE’s responsibility to ensure its proper use and the correctness of the results.” % 3. THE PROGRAM IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR % A PARTICULAR PURPOSE AND NONINFRINGEMENT OF ANY PATENTS, COPYRIGHTS, TRADEMARKS OR OTHER RIGHTS. IN NO EVENT SHALL THE LICENSOR, THE AUTHORS OR THE COPYRIGHT % HOLDERS BE LIABLE FOR ANY CLAIM, DIRECT, INDIRECT OR CONSEQUENTIAL DAMAGES OR OTHER LIABILITY ARISING FROM, OUT OF OR IN CONNECTION WITH THE PROGRAM OR THE USE % OF THE PROGRAM OR OTHER DEALINGS IN THE PROGRAM. % 4. 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LICENSEE agrees that it shall make the following acknowledgement in any publication resulting from the use of the PROGRAM or any translation of the code into % another computing language: % "Data processing was carried out using the cSAXS ptychography MATLAB package developed by the Science IT and the coherent X-ray scattering (CXS) groups, Paul % Scherrer Institut, Switzerland." % % Additionally, any publication using the package, or any translation of the code into another computing language should cite for difference map: % P. Thibault, M. Dierolf, A. Menzel, O. Bunk, C. David, F. Pfeiffer, High-resolution scanning X-ray diffraction microscopy, Science 321, 379–382 (2008). % (doi: 10.1126/science.1158573), % for maximum likelihood: % P. Thibault and M. Guizar-Sicairos, Maximum-likelihood refinement for coherent diffractive imaging, New J. Phys. 14, 063004 (2012). % (doi: 10.1088/1367-2630/14/6/063004), % for mixed coherent modes: % P. Thibault and A. Menzel, Reconstructing state mixtures from diffraction measurements, Nature 494, 68–71 (2013). (doi: 10.1038/nature11806), % and/or for multislice: % E. H. R. Tsai, I. Usov, A. Diaz, A. Menzel, and M. Guizar-Sicairos, X-ray ptychography with extended depth of field, Opt. Express 24, 29089–29108 (2016). % (doi: 10.1364/OE.24.029089). % 6. Except for the above-mentioned acknowledgment, LICENSEE shall not use the PROGRAM title or the names or logos of LICENSOR, nor any adaptation thereof, nor the % names of any of its employees or laboratories, in any advertising, promotional or sales material without prior written consent obtained from LICENSOR in each case. % 7. Ownership of all rights, including copyright in the PROGRAM and in any material associated therewith, shall at all times remain with LICENSOR, and LICENSEE % agrees to preserve same. LICENSEE agrees not to use any portion of the PROGRAM or of any IMPROVEMENTS in any machine-readable form outside the PROGRAM, nor to % make any copies except for its internal use, without prior written consent of LICENSOR. LICENSEE agrees to place the following copyright notice on any such copies: % © All rights reserved. PAUL SCHERRER INSTITUT, Switzerland, Laboratory for Macromolecules and Bioimaging, 2017. % 8. The LICENSE shall not be construed to confer any rights upon LICENSEE by implication or otherwise except as specifically set forth herein. % 9. DISCLAIMER: LICENSEE shall be aware that Phase Focus Limited of Sheffield, UK has an international portfolio of patents and pending applications which relate % to ptychography and that the PROGRAM may be capable of being used in circumstances which may fall within the claims of one or more of the Phase Focus patents, % in particular of patent with international application number PCT/GB2005/001464. The LICENSOR explicitly declares not to indemnify the users of the software % in case Phase Focus or any other third party will open a legal action against the LICENSEE due to the use of the program. % 10. This Agreement shall be governed by the material laws of Switzerland and any dispute arising out of this Agreement or use of the PROGRAM shall be brought before % the courts of Zürich, Switzerland. function [ p, fdb ] = ML_MS( p ) import utils.* global opt_time fdb.status = core.engine_status; opt_time = 0; verbose(1, 'Starting multi-slice non-linear optimization') % ===== 3ML ===== N_layer = p.N_layer; Ny = p.asize(1); Nx = p.asize(2); lambda = p.lambda; k = 2*pi/lambda; % ----- Calculate the propagator [Xp,Yp] = meshgrid(([1:p.asize(2)]-floor(p.asize(2)/2)+1)*p.dx_spec(2), ([1:p.asize(1)]-floor(p.asize(1)/2)+1)*p.dx_spec(1)); Xp = ifftshift(Xp); Yp = ifftshift(Yp); dx = Xp(1,2)-Xp(1,1); Fx = Xp/(Nx*dx^2); dy = Yp(2,1)-Yp(1,1); Fy = Yp/(Ny*dy^2); % for n = 1:N_layer-1 % propagation{n} = exp( 1j*k*p.delta_z(n)*sqrt( 1-(lambda*Fx).^2-(lambda*Fy).^2 ) ); % propagation_back{n} = exp( 1j*k*(-p.delta_z(n))*sqrt( 1-(lambda*Fx).^2-(lambda*Fy).^2 ) ); % end p.Fx = Fx; p.Fy = Fy; % ----- Initialization if ~isfield(p,'object_layers') && ndims(p.object{1}) < 4 if (length(p.ms_init_ob_fraction) ~= p. N_layer) || sum(p.ms_init_ob_fraction)~=1 verbose(0,'-- (Initialization) p.ms_init_ob_fraction not good, will use 1/N_layer for all layers'); p.ms_init_ob_fraction = ones(1,p. N_layer)/p. N_layer; end for obnum = 1:p.numobjs if (isfield(p,'initial_iterate_object') && strcmp(p.initial_iterate_object,'file')) || (max(angle(p.object{obnum}(:)))-min(angle(p.object{obnum}(:)))) > 1.5*pi % specify input or propagating results from another engine ob_phase{obnum} = engines.ML_MS.fun_ramp_unwrap(p.object{obnum}, p.asize); else ob_phase{obnum} = angle(p.object{obnum}); end for n = 1:N_layer for obmode = 1:p.object_modes object_layer{obnum}{obmode}{n} = abs(p.object{obnum}).^(p.ms_init_ob_fraction(n)) .* exp(1i*ob_phase{obnum}.*p.ms_init_ob_fraction(n)); end if p.use_display figure(100); subplot(N_layer,2,2*n-1); imagesc(abs(object_layer{1}{1}{n})); colormap bone; axis equal xy tight; caxis([0 2]); colorbar; drawnow; subplot(N_layer,2,2*n); imagesc(angle(object_layer{1}{1}{n})); colormap bone; axis equal xy tight; caxis([-pi pi]); colorbar; drawnow; if n==1 title('Initial image, layer 1'); end end end end elseif ndims(p.object{1}) == 4 verbose(0,'-- (Initialization) Using previous multilayer results'); for obnum = 1:p.numobjs for n = 1:N_layer for obmode = 1:p.object_modes object_layer{obnum}{obmode}{n} = double(p.object{obnum}(:,:,obmode,n)); end end end else verbose(0,'-- (Initialization) Using previous MS results'); for n = 1:N_layer for obnum = 1:p.numobjs for obmode = 1:p.object_modes object_layer{obnum}{obmode}{n} = p.object_layers{n}; end end end end probes = p.probes; recon_time_tic = tic; recon_time = []; delta_z_iter = []; % ========== if p.probe_mask_bool if p.probe_mask_use_auto verbose(2, 'Using a probe mask from probe autocorrelation.'); to_threshold = -real(auto); else verbose(2, 'Using a circular probe mask.'); [x,y] = meshgrid(-p.asize(2)/2:floor((p.asize(2)-1)/2),-p.asize(1)/2:floor((p.asize(1)-1)/2)); to_threshold = (x.^2 + y.^2); clear x y end to_threshold_flat = reshape(to_threshold, [prod(p.asize) 1]); [~, ind] = sort(to_threshold_flat); probe_mask_flat = zeros([prod(p.asize) 1]); probe_mask_flat(ind(1:ceil(p.probe_mask_area * prod(p.asize)))) = 1; p.probe_mask = reshape(probe_mask_flat, p.asize); clear to_threshold to_threshold_flat dummy ind probe_mask_flat else p.probe_mask = ones(p.asize); end % Taking care to pass some needed functions in p fnorm = sqrt(prod(p.asize)); %%% Optimization error metric if isfield(p,'opt_errmetric'), switch lower(p.opt_errmetric) case 'l1' verbose(1, 'Using ML-L1 error metric'), case 'l2' verbose(1,'Using ML-L2 error metric'), case 'poisson' verbose(1,'Using ML-Poisson'), otherwise error([p.opt_errmetric ' is not defined']) return; end else p.opt_errmetric = 'poisson'; verbose(1, 'Using default Poisson error metric') end %%% Set specific variables needed for different metrics %%% switch lower(p.opt_errmetric) case 'poisson' fmag2 = p.fmag.^2; fmag2renorm = fmag2/p.renorm^2; initialerror = p.renorm^2*sum( p.fmask(:).*( (fmag2renorm(:)+0.5).*log(fmag2renorm(:)+1) ... - fmag2renorm(:) ... - 1 + 0.5*log(2*pi) + 1./(12*(fmag2renorm(:)+1)) ... - 1./(360*(fmag2renorm(:)+1).^3) + 1./(1260*(fmag2renorm(:)+1).^5) )) ... %% Approximation to log(n!) http://www.johndcook.com/blog/2010/08/16/how-to-compute-log-factorial/ + sum( fmag2(:)*log(renorm^2) ); clear fmag2renorm case 'l1' initialerror = 0; fmag2 = 0; case 'l2' initialerror = 0; fmag2 = p.fmag.^2; otherwise error(['Error metric ' p.opt_errmetric 'is not defined']) end %%% Regularization Npix = 0; if p. reg_mu > 0 for obnum = 1:p.numobjs Npix = Npix + p.object_size(obnum,1)*p.object_size(obnum,2); end Nm = prod(p.asize)*size(p.fmag,3); K = 8*Npix^2/(Nm*p.Nphot); creg = p.renorm^2*p.reg_mu/K; else creg = 0; end %%% Sieves preconditioning if any(p.smooth_gradient) ~= 0 if length(p.smooth_gradient) <= 1 % Hanning regularization auxi = fract_hanning_pad(512,512,0); auxi = fftshift(ifft2(auxi)); smooth_gradient = real(auxi(256:258,256:258)); % Regularization kernel ( = 0 to omit) end else smooth_gradient = 0; end %% ===== 3ML main ===== p.ms_opt_flags_local = p.ms_opt_flags; if p.ms_opt_flags(3) N_iter_outer = ceil(p.ms_opt_iter/p.ms_opt_z_param(1)) + floor(p.ms_opt_iter/p.ms_opt_z_param(1)); else N_iter_outer = 1; N_iter_inner = p.ms_opt_iter; end core.errorplot; % clear the persistent variable for iter_outer = 1:N_iter_outer if p.ms_opt_flags(3) p.ms_opt_flags_local(3) = ~mod(iter_outer,2); % Alternates between updating delta_z, [0 1 0 1...] if p.ms_opt_flags_local(3) N_iter_inner = p. ms_opt_z_param(2); % when update delta_z else N_iter_inner = p. ms_opt_z_param(1); end end optimize_object_layer = p.ms_opt_flags_local(1); optimize_probes = p.ms_opt_flags_local(2); optimize_delta_z = p.ms_opt_flags_local(3); delta_z_iter = [delta_z_iter; p.delta_z(:)']; % -- Arranging optimization vector xopt = []; if optimize_object_layer for obnum = 1:p.numobjs for obmode = 1:p.object_modes for n = 1:N_layer xopt = [xopt; reshape([real(object_layer{obnum}{obmode}{n}(:)).'; imag(object_layer{obnum}{obmode}{n}(:)).'], [], 1)]; end end end else p.object_layer = object_layer; end if optimize_probes xopt = [xopt; reshape([real(probes(:)).'; imag(probes(:)).'], [], 1)]; else p.probes = probes; end if optimize_delta_z xopt = [xopt; p.delta_z]; end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%% Main optimization loop %%% opt_time = tic; [tmp, p] = engines.ML.cgmin1('engines.ML_MS.gradient_ptycho_MS', xopt, N_iter_inner, p.opt_ftol, p.opt_xtol,... p, p.fmag, fmag2, p.fmask, p.numobjs, p.object_size, p.numprobs,... p.numscans, p.scanindexrange, initialerror, fnorm, p.probe_mask, p.plot.errtitlestring, [],... [], creg, smooth_gradient); opt_time = toc(opt_time); %%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % --- Error and time ms_opt_error = core.errorplot([]); % Only reads the persistent variable ms_error(2, iter_outer) = ms_opt_error(end); recon_time(iter_outer) = toc(recon_time_tic); fprintf('[iter_outer %d, with flags %d %d %d] opt_time = %.2f min, total %.0f min\n\n', ... iter_outer, p.ms_opt_flags_local(1), p.ms_opt_flags_local(2), p.ms_opt_flags_local(3), opt_time/60, recon_time(end)/60); %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%% Arrange solution vector %%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% if optimize_object_layer for obnum = 1:p.numobjs for obmode = 1:p.object_modes for n = 1:N_layer o_size = p.object_size(obnum, :); o_numel = prod(o_size); object_layer{obnum}{obmode}{n} = reshape(tmp(1:2:2*o_numel), o_size) + ... 1i*reshape(tmp(2:2:2*o_numel), o_size); tmp = tmp(2*o_numel+1:end); end end end end if optimize_probes probeelements = [p.asize p.numprobs p.probe_modes]; probes = reshape(tmp(1:2:2*prod(probeelements)), probeelements) + ... 1i*reshape(tmp(2:2:2*prod(probeelements)), probeelements); tmp = tmp(2*prod(probeelements)+1:end); end if optimize_delta_z delta_z = tmp; tmp = tmp(size(delta_z)+1:end); fprintf(' Optimized delta_z = %.4f um\n',delta_z(1)*1e6); if delta_z<0 fprintf(' Force delta_z = 0 um\n'); p.delta_z = 0; else p.delta_z = delta_z; end end if ~isempty(tmp) warning('Temporary vector is not empty, optimized values not assigned'); end end % end iter_outer verbose(2, 'Finished'); verbose(2, 'Time elapsed in optimization refinement: %f seconds', opt_time); p.delta_z_iter = delta_z_iter; p.error_metric.iteration = 1:length(ms_opt_error); p.error_metric.value = ms_opt_error; p.error_metric.err_metric = p.opt_errmetric; p.error_metric.method = p.name; p.recon_time = recon_time; for obnum = 1:p.numobjs for n = 1:N_layer for obmode = 1:p.object_modes p.object{obnum}(:,:,obmode,n) = object_layer{obnum}{obmode}{n}; end end end %%%%%%%%%%%%%%%%% %%% Last plot %%% %%%%%%%%%%%%%%%%% if p.use_display||p.store_images p.plot.extratitlestring = sprintf(' (%dx%d) - ML', p.asize(2), p.asize(1)); core.analysis.plot_results(p, 'use_display', p.use_display, 'store_images', p.store_images); end core.errorplot; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%% end optimization refinement %%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%