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InSilicoTEM_4V5F_PPTEM.m
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InSilicoTEM_4V5F_PPTEM.m
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% 4V5F eukaryotic 80S ribosomes <--------------------------
% 4.7 MDa
% 1RYP - 20S PROTEASOME FROM YEAST <--------------------------
% Total no. of amino acids = 6386
% Molecular weight of 1RYP.pdb = 704.711 kDa
% Volume of 1RYP.pdb = 853257.000 Å3
% 3J9I - acidophilum 20S proteasome
% Total no. of amino acids = 5978
% Molecular weight of 3j9i = 657.768 kDa
% Volume of 3j9i = 804858.600 Å3
% 2WRI - ribosome
% Total no. of amino acids = 3229
% Molecular weight of 2WRI.pdb = 365.365 kDa
% Volume of 2WRI.pdb = 444916.000 Å3
% 2GTL - LUMBRICUS ERYTHROCRUORIN
% Total no. of amino acids = 2419
% Molecular weight of 2GTL.pdb = 275.247 kDa
% Volume of 2GTL.pdb = 331225.600 Å3
% --------------------------------- InSilicoTEM
% The software simulates TEM image formation of
% (macro)molecules by taking into account the interaction potential,
% microscope aberrations and detector characteristics.
% Reference: M.Vulovic et al., Journal of Structural Biology, Volume 183, 2013, Pp 19�32
%
% Milos Vulovic 2013
addpath('/home/philipp/software/dip/common/dipimage')
dip_initialise
dip_initialise
close all; clear all;
% 4V5F eukaryotic 80S ribosomes <--------------------------
% 4.7 MDa
% 1RYP - 20S PROTEASOME FROM YEAST <--------------------------
% Total no. of amino acids = 6386
% Molecular weight of 1RYP.pdb = 704.711 kDa
% Volume of 1RYP.pdb = 853257.000 Å3
% 3J9I - acidophilum 20S proteasome
% Total no. of amino acids = 5978
% Molecular weight of 3j9i = 657.768 kDa
% Volume of 3j9i = 804858.600 Å3
% 2WRI - ribosome
% Total no. of amino acids = 3229
% Molecular weight of 2WRI.pdb = 365.365 kDa
% Volume of 2WRI.pdb = 444916.000 Å3
% 2GTL - LUMBRICUS ERYTHROCRUORIN
% Total no. of amino acids = 2419
% Molecular weight of 2GTL.pdb = 275.247 kDa
% Volume of 2GTL.pdb = 331225.600 Å3
% 1SA0 - TUBULIN-COLCHICINE
% Total no. of amino acids = 1934
% Molecular weight of 1SA0.pdb = 216.551 kDa
% Volume of 1SA0.pdb = 259272.800 Å3
% 4hhb - hemoglobin <--------------------------------------
% Total no. of amino acids = 574
% Molecular weight of 4hhb = 64 kDa
% Volume of 4hhb = 75960.400 Å3
% ----------------------- General processing parameters (proc field)
params.proc.N = round(500 * 1.17647058824,0); % Image size (field of view)
params.proc.partNum = 1; % Number of particles.
params.proc.geom = 1; % Specify orientation and translation of particles in 'PartList.m' (=1) or generate them randomly (=0)
params.proc.cores = 1; % the numer of matlab pools to be open for parfor loops
% ----------------------- Specimen (spec field)
params.spec.source = 'pdb'; % Options: 'map', 'pdb', or 'amorph'
params.spec.pdbin = '4v6x' ; % Required if params.spec.source = 'map' or 'pdb' ( 2GTL, 2WRJ, 1SA0, 1RYP or any other pdb entree)
params.spec.mapsample = '2WRJ_VoxSize1.0A.mrc'; % if input is a map the name should contain the info about voxel size with following convention '_VoxSize'%02.2f'
params.spec.potcontribution = 'iasa'; % Potential type. Options: 'iasa' or 'iasa+pb'(note: for 'iasa+pb' you first need to calcualate the pb potential via apbs. See the manual)
params.spec.motblur = 0; % Motion blur in [A]
params.spec.thick = 50e-09; % Thickness of the specimen[m].
params.spec.imagpot = 3; % Amplitude contrast flag. Options: (=0, none) (=1 constant Q) (=2 ice "plasmons") (=3 'plasmons" of ice and protein)
% ---------------------- Electron-specimen interaction (inter field)
params.inter.type = 'ms'; % Options: 'pa' (projection), 'wpoa' (weak-phase), 'pa+wpoa', 'tpga'(thick-phase grating), 'ms'(multislice)
params.inter.msdz = 1.0e-9; % Approximate thickness of the slice for multislice [m] Required if params.inter.type = 'ms'
% ---------------------- Microscope (mic field)
params.mic.Cs = 2.7e-3; % Spherical aberration [m]
params.mic.a_i = 0.050e-3; % Illumination aperture [rad]
params.mic.C_c = 2.7e-3; % Chromatic aberration [m]
params.mic.deltaE = 0.7; % Energy spread of the source [eV]
% ----------------------- aperture
params.mic.diam_obj = 200e-6; % Diameter of objective aperture [m]
params.mic.foc = 4.7e-3; % Focal distance [m]
% ----------------------- ideal phase plate (optional)
params.mic.PPflag = 1; % Phase plate flag
params.mic.PP_Phase = 0.5*pi; % Phase plate phase shift [rad]
params.mic.PP_qcuton = 1/300*1e10;% Cut-on frequency [1/m]. Typical values: 1/25, 1/75, 1/125, 1/250, 1/250
%----------------------- Acquisition settings (acquis field)
params.acquis.pixsize = 1.7e-10; % Pixel size in the specimen plane [m] 3748
params.acquis.df = [50]*1e-9; % Defocus [m]. Note: undefocus df>0; overfocus df <0.
params.acquis.df_run = params.acquis.df;
params.acquis.ast = [0]*1e-9; % Astigmatism [m].
params.acquis.astangle = 0*pi/180; % Astigmatism angle [rad]
params.acquis.Voltage = 300e3; % Acceleration voltage
params.acquis.tilt = [0]/180*pi; % Tilt geometry -20:5:20
params.acquis.dose_on_sample = [20]/length(params.acquis.tilt); % Integrated flux (for the full tilt series) [e-/A2]
% ----------------------- Detector-Camera (cam field)
params.cam.type = 'K2'; % Options: 'custom', 'Eagle4k', 'US4000', 'US1000GIF', 'FalconI', 'perfect' (64% at Nq -counting mode), 'ideal' (100% at Nq)
params.cam.bin = 1; % hardware binning
% if params.cam.type = 'custom' please characterize your camera (provide MTF and DQE files and if needed readnoise and dark current).
% The characterization can be done via e.g. the tools and methods described in Vulovic et al. 2010 Acta Crist. D
% If you want to simulate MTF without accurate characterization set params.cam.GenMTFasEMG
params.cam.GenMTFasEMG = 1;
params.cam.DQEflag = 1; % Flag for dqe (=0 means NTF = MTF)
% ---------------------- Display what? (disp field)
params.disp.generateWhat = 'im'; % Options: 'im', 'exitw', 'imNoiseless'
params.disp.ctf = 1; % Flag to display CTF
params.disp.mtfdqe = 1; % Flag to display MTF and DQE
% ---------------------- Parse parameters
params2 = parsePar(params);
% ---------------------- Generate and/or load 3D potential of a particle
[PartPot, params2] = loadSamples(params2);
% ---------------------- Padding and placing the particles within the volume
[InputVol, PosOrient] = generateFullVolume(PartPot,params2);
% dipshow(angle(InputVol(:,:,10)));
% dipshow((InputVol(:,:,20)));
for k=1:100
close all;
dip_randomseed(k)
fn = sprintf('/home/philipp/dropbox/Philipp/mypapers/lowdose/data/figure3_averaging/4v6x/4v6x_300_phase-plate TEM_05_%d.h5', k+200);
params2.fn = fn;
h5create(fn,'/dose',1);
h5write(fn,'/dose',params.acquis.dose_on_sample(1));
h5create(fn,'/dx',1);
h5create(fn,'/dz',1);
h5write(fn,'/dx',params.acquis.pixsize);
% ---------------------- Image simulation
[imStructOut] = simTEM(InputVol, params2);
end
% ---------------------- Display
switch params.disp.generateWhat
case 'im'
dipshow(imStructOut.series, 'percentile')
case 'exitw'
dipshow(imStructOut.exit, 'lin')
case 'imNoiseless'
dipshow(imStructOut.noiseless_series, 'lin')
end
% --------------------- Writing the image (stack in case of a series).
% tom_mrcwrite(double(imStructOut.series), 'name','FinalImage')
% tom_mrcwrite(double(imStructOut.exit), 'name','ExitWave')
% tom_mrcwrite(double(imStructOut.noiseless_series), 'name','Noiseless')