Main API

bioxtasraw.RAWAPI.ambimeter(ift, qRg_max=4, save_models='none', save_prefix=None, datadir=None, write_ift=True, filename=None, atsas_dir=None)

Evaluates ambiguity of a potential 3D reconstruction from a GNOM IFT (.out file) by running Ambimeter from the ATSAS package. Requires separate installation of the ATSAS package. Doesn’t work on BIFT IFTs. Returns -1 and ‘’ if it fails to run.

Parameters:
  • ift (bioxtasraw.SASM.IFTM) – The GNOM IFT to be evaluated. If write_ift is False, an IFT already on disk is used and this parameter can be None.
  • qRg_max (float, optional) – The maximum qRg to be used when evaluating the ambiguity. Allowed range is 3-7, default is 4.
  • save_models ({'all', 'best', 'none'} str, optional) – Whether to save all, the single best, or none of the models that ambimeter finds to be similar to the input ift. Default is ‘none’. If set to ‘all’ or ‘best’, save_prefix and datadir parameters must be provided.
  • save_prefix (str, optional) – The prefix to use for the saved modes, if any are saved.
  • datadir (str, optional) – The datadir to use for reading a IFT already on disk and saving models from ambimeter.
  • write_profile (bool, optional) – If True, the input ift is written to file. If False, then the input ift is ignored, and the ift specified by datadir and filename is used. This is convenient if you are trying to process a lot of files that are already on disk, as it saves having to read in each file and then save them again. Defaults to True. If False, you must provide a value for the datadir and filename parameters.
  • filename (str, optional) – The filename of an ift on disk. Used if write_profile is False.
  • atsas_dir (str, optional) – The directory of the atsas programs (the bin directory). If not provided, the API uses the auto-detected directory.
Returns:

  • score (float) – The ambiguity score (A score), which is log base 10 of the number of compatible shape categories.
  • categories (int) – The number of compatible shape categories.
  • evaluation (str) – The Ambimeter evaluation of ift based on the ambiguity score.

Raises:

SASEXceptions.NoATSASError – If the Ambimeter program cannot be found in the ATSAS directory or running Ambimeter times out (>120 s).

bioxtasraw.RAWAPI.auto_dmax(profile, dmax_thresh=0.01, dmax_low_bound=0.5, dmax_high_bound=1.5, settings=None, use_atsas=True, single_proc=False)

Automatically calculate the maximum dimension (Dmax) value of a profile. By default uses BIFT, DATGNOM, and DATCLASS to find a starting value and then refines that starting value using GNOM. If use_atsas is False it just returns the BIFT value. It requires having an Rg from the Guinier fit.

Parameters:
  • profile (bioxtasraw.SASM.SASM) – The profile to find the Dmax for.
  • dmax_thresh (float, optional) – The threshold for refining the Dmax value. If the value of the P(r) at Dmax is greater than this threshold times the maximum value of the P(r) function Dmax is extended until the value falls below this fractional threshold or the Dmax exceeds the initial estimated value times the dmax_high_bound value. Defaults is 0.01.
  • dmax_low_bound (float, optional) – If the end of the P(r) function contains negative values, Dmax is reduced until either no negative values exist or the Dmax becomes less than this parameter times the initial estimated value of Dmax. Default is 0.5.
  • dmax_high_bound (float, optional) – If the value of the P(r) at Dmax is greater than dmax_thres times the maximum value of the P(r) function Dmax is extended until the value falls below that fractional threshold or the Dmax exceeds the initial estimated value times this parameter. Default is 1.5.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. Passed to BIFT. Default is None, which uses the default RAW settings.
  • use_atsas (bool, optional) – Whether to use ATSAS functions. If False, simply returns the Dmax found by BIFT. Default is True.
  • single_proc (bool, optional) – Whether to use one or multiple processors. Defaults to False.
Returns:

dmax – The maximum dimension found by this algorithm. Returns -1 if not found.

Return type:

int

bioxtasraw.RAWAPI.auto_guinier(profile, error_weight=True, single_fit=True, settings=None)

Automatically calculates the Rg and I(0) values from the Guinier fit by determining the best range for the Guinier fit.

Parameters:
  • profile (bioxtasraw.SASM.SASM) – The profile to perform the Guineir fit on.
  • error_weight (bool, optional) – If True (default), then the Guinier fit is calculated in an error weighted fashion. If not, the Guinier fit is calculated without error weight. This is overridden by the value in the settings if a settings object is provided.
  • single_fit (bool, optional) – If True (default), then after the correct range for the Guinier fit is found a traditional Guinier fit is performed using that range. If False, currently the same is true. In the future, if False then the Rg and I(0) values may be averages over some range of best Guinier fit intervals.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, the error_weight parameter will be overridden with the value in the settings. Default is None.
Returns:

  • rg (float) – The Rg value of the fit.
  • i0 (float) – The I(0) value of the fit.
  • rg_err (float) – The uncertainty in Rg. This is calculated as the largest of the uncertainty returned from autorg and the uncertatiny as calculated from the covariance of the Guinier fit with the autorg determined ranges.
  • i0_err (float) – The uncertainty in I(0). This is calculated as the largest of the uncertainty returned from autorg and the uncertatiny as calculated from the covariance of the Guinier fit with the autorg determined ranges.
  • qmin (float) – The minimum q value of the Guinier fit.
  • qmax (float) – The maximum q value of the Guinier fit.
  • qRg_min (float) – The q*Rg value at the minimmum q value of the Guinier fit.
  • qRg_max (float) – The q*Rg value at the maximum q value of the Guinier fit.
  • idx_min (int) – The minimum index of the q vector used for Guinier fit.
  • idx_max (int) – The maximum index of the q vector used for the GUinier fit.
  • r_sqr (float) – The r^2 value of the fit.

bioxtasraw.RAWAPI.average(profiles, forced=False)

Averages the input profiles into a single averaged profile. Note that unlike in the RAW GUI there is no automatic testing for similarity in this average function.

Parameters:
  • profiles (list) – A list of profiles (bioxtasraw.SASM.SASM) to average.
  • forced (bool, optional) – If True, RAW will attempt to average profiles even if the q vectors do not agree. Defaults to False.
Returns:

avg_profile – The average profile.

Return type:

bioxtasraw.SASM.SASM

Raises:

SASExceptions.DataNotCompatible – If the average list contains data sets with different q vectors and not forced (or if it fails to find a solution even if forced).

bioxtasraw.RAWAPI.bift(profile, idx_min=None, idx_max=None, pr_pts=100, alpha_min=150, alpha_max=10000000000.0, alpha_pts=16, dmax_min=10, dmax_max=400, dmax_pts=10, mc_runs=300, use_guinier_start=True, single_proc=True, nprocs=None, settings=None)

Calculates the Bayesian indirect Fourier transform (BIFT) of a scattering profile to generate a P(r) function and determine the maximum dimension Dmax. Returns None and -1 values if BIFT fails.

Parameters:
  • profile (bioxtasraw.SASM.SASM) – The profile to calculate the BIFT for.
  • idx_min (int, optional) – The index of the q vector that corresponds to the minimum q point to be used in the IFT. Default is to use the first point of the q vector, unless use_guinier_start is set.
  • idx_max (int, optional) – The index of the q vector that corresponds to the maximum q point to be used in the IFT. Default is to use the last point of the q vector.
  • pr_pts (int, optional) – The number of points in the calculated P(r) function. This should be less than the number of points in the scattering profile. If settings are provided, this is overridden by the value in the settings.
  • alpha_min (float, optional) – The minimum value of alpha for the parameter search step. If settings are provided, this is overridden by the value in the settings. The value of alpha can go beyond this bound in the optimization step, so this is not a hard limit on alpha.
  • alpha_max (float, optional) – The maximum value of alpha for the parameter search step. If settings are provided, this is overridden by the value in the settings. The value of alpha can go beyond this bound in the optimization step, so this is not a hard limit on alpha.
  • alpha_pts (int, optional) – The number of points in the alpha search space, which will be logarithmically spaced between alpha_min and alpha_max. If settings are provided, this is overridden by the value in the settings.
  • dmax_min (float, optional) – The minimum value of Dmax for the parameter search step. If settings are provided, this is overridden by the value in the settings. The value of Dmax can go beyond this bound in the optimization step, so this is not a hard limit on Dmax.
  • dmax_max (float, optional) – The maximum value of Dmax for the parameter search step. If settings are provided, this is overridden by the value in the settings. The value of Dmax can go beyond this bound in the optimization step, so this is not a hard limit on Dmax.
  • dmax_pts (int, optional) – The number of points in the Dmax search space, which will be linearly spaced between dmax_min and dmax_max. If settings are provided, this is overridden by the value in the settings.
  • mc_runs (int, optional) – The number of monte carlo runs used to generate the uncertainty estimates for the P(r) function.
  • use_guiner_start (bool, optional) – If set to True, and no idx_min idx_min is provided, if a Guinier fit has been done for the input profile, the start point of the Guinier fit is used as the start point for the IFT.
  • single_proc (bool, optional) – Whether to use one or multiple processors. Defaults to True. In limited testing the single processor version has been found to be 2-3x faster than the multiprocessor version, but actual results may depend on the computer and the number of gird search points.
  • nprocs (int, optional) – If specified, and single_proc is False, determines the number of processors to use for BIFT. Otherwise defaults to number of processors in the computer -1 (minimum 1).
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, the pr_Pts, alpha_min, alpha_max, alpha_pts, dmax_min, dmax_max, dmax_pts, and mc_runs parameters will be overridden with the values in the settings. Default is None.
Returns:

  • ift (bioxtasraw.SASM.IFTM) – The IFT calculated by BIFT from the input profile.
  • dmax (float) – The maximum dimension of the P(r) function found by BIFT.
  • rg (float) – The real space radius of gyration (Rg) from the P(r) function.
  • i0 (float) – The real space scattering at zero angle (I(0)) from the P(r) function.
  • dmax_err (float) – The uncertainty in the maximum dimension of the P(r) function found by BIFT.
  • rg_err (float) – The uncertainty in the real space radius of gyration (Rg) from the P(r) function.
  • i0_err (float) – The uncertainty in the real space scattering at zero angle (I(0)) from the P(r) function.
  • chi_sq (float) – The chi squared value of the fit of the scattering profile calculated from the P(r) function to the input scattering profile.
  • log_alpha (float) – Log base 10 of the alpha value for the IFT.
  • log_alpha_err (float) – Log base 10 of the uncertainty in the alpha value for the IFT.
  • evidence (float) – The Bayesian evidence of the IFT.
  • evidence_err (float) – The uncertainty in the Bayesian evidence of the IFT.

bioxtasraw.RAWAPI.cormap(profiles, ref_profile=None, correction='Bonferroni', settings=None)

Runs the cormap comparison test between the input profiles. If a reference profile is provided, then all of the profiles are compared to the reference profile. If not reference profile is provided, then all possible pairwise comparisons are run between the input profiles.

Parameters:
  • profiles (list) – The input profiles (bioxtasraw.SASM.SASM) to be compared.
  • ref_profile (bioxtasraw.SASM.SASM, optional) – The reference profile to be used. If provided, all profiles are compared to this profile. If not provided (default) then all profiles are compared pairwise to each other.
  • correction ({'None', 'Bonferroni'} str, optional) – What multiple testing correction to apply to the calculated pvalues. A value of ‘None’ applies no correction.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, the correction parameter will be overridden with the value in the settings. Default is None.
Returns:

  • pvals (np.array) – The p values from the comparison. If no reference is provided this is an NxN array, where N is the number of input profiles, and each index corresponds to the profile in profiles. So for example, pvals[0, 5] would correspond to a comparison between profiles[0] and profiles[5].

    If a reference is provided, pvals is a 1D array with the same size as profiles. There is a direct correspondence between the index of pvals and profiles. E.g. pvals[2] would correspond to the comparison of profiles[2] and the ref_profile.

  • corrected_pvals (np.array) – As pvals, but with the corrected p values based on the input correction.

  • failed_comparisons (list) – If any comparisons fail, the list contains the names of the two profiles (as determined by profile.getParameter(‘filename’)) for which the comparison failed.

bioxtasraw.RAWAPI.damaver(files, prefix, datadir, symmetry='P1', atsas_dir=None, abort_event=<threading.Event object>)

Runs DAMAVER from the ATSAS package on a set of files. Requires a separate installation of the ATSAS package. Function blocks until DAMAVER finishes.

Parameters:
  • files (list) – A list of strings of the filenames on disk that are the DAMAVER inputs. Must be just filenames, no paths, and all files must be in the same directory.
  • prefix (str) – The prefix to be appended to the DAMAVER output files.
  • datadir (str) – The data directory in which all of the input files are located. Also the location of the DAMAVER output.
  • symmetry (str, optional) – The symmetry that DAMAVER will use during alignment. Accepts any symmetry that DAMAVEr will accept. Defaults to ‘P1’.
  • atsas_dir (str, optional) – The directory of the atsas programs (the bin directory). If not provided, the API uses the auto-detected directory.
  • abort_event (threading.Event, optional) – A threading.Event or multiprocessing.Event. If this event is set it will abort the damaver run.
Returns:

  • mean_nsd (float) – The mean NSD of the models.
  • stdev_nsd (float) – The standard deviation of the NSD of the models.
  • rep_model (str) – The name of the representative model determined by DAMAVER.
  • result_dict (dict) – A dictionary of the model specific results. The keys are the input filenames. The values are lists of the form [‘Include’ mean_model_nsd] where ‘Include’ indicates the model was in the average whereas a different value indicates the model was excluded from the average.
  • res (float) – The resolution of the reconstructions. Only available if more than 3 models were averaged.
  • res_err (float) – The uncertainty in the resolution.
  • res_unit (str) – The unit of the resolution.

bioxtasraw.RAWAPI.damclust(files, prefix, datadir, symmetry='P1', atsas_dir=None, abort_event=<threading.Event object>)

Runs DAMCLUST from the ATSAS package on a set of files. Requires a separate installation of the ATSAS package. Function blocks until DAMCLUST finishes.

Parameters:
  • files (list) – A list of strings of the filenames on disk that are the DAMAVER inputs. Must be just filenames, no paths, and all files must be in the same directory.
  • prefix (str) – The prefix to be appended to the DAMAVER output files.
  • datadir (str) – The data directory in which all of the input files are located. Also the location of the DAMAVER output.
  • symmetry (str, optional) – The symmetry that DAMAVER will use during alignment. Accepts any symmetry that DAMAVEr will accept. Defaults to ‘P1’.
  • atsas_dir (str, optional) – The directory of the atsas programs (the bin directory). If not provided, the API uses the auto-detected directory.
  • abort_event (threading.Event, optional) – A threading.Event or multiprocessing.Event. If this event is set it will abort the damclust run.
Returns:

  • cluster_list (list) – A list of collections.namedtuple items. Each list item has entries: ‘num’, ‘rep_model’, and ‘dev’, where num is the number of models in the cluster, rep_model is the representative model of the cluster, and dev is the deviation within the cluster.
  • distance_list (list) – A list of collections.namedtuple items. Each list item has entries ‘cluster1’, ‘cluster2’, and ‘cluster_dist’, where cluster1 is the first cluster, cluster2 is the second cluster, and cluster_dist is the distance between cluster1 and cluster2. If there is only one cluster the distance list will be empty.

bioxtasraw.RAWAPI.dammif(ift, prefix, datadir, mode='Slow', symmetry='P1', anisometry='Unknown', write_ift=True, ift_name=None, atsas_dir=None, settings=None, unit='Unknown', omit_solvent=True, chained=False, expected_shape='u', random_seed='', constant='', max_bead_count=-1, dam_radius=-1, harmonics=-1, prop_to_fit=-1, curve_weight='e', max_steps=-1, max_iters=-1, max_success=-1, min_success=-1, T_factor=-1, rg_penalty=-1, center_penalty=-1, loose_penalty=-1, abort_event=<threading.Event object>)

Creates a bead model (dummy atom) reconstruction using DAMMIF from the ATSAS package. Requires a separate installation of the ATSAS package. Function blocks until DAMMIF finishes.

Parameters:
  • ift (bioxtasraw.SASM.IFTM) – The GNOM IFT to be used as DAMMIF input. If write_ift is False, an IFT already on disk is used and this parameter can be None.
  • prefix (str) – The output prefix for the DAMMIF model.
  • datadir (str) – The output directory for the DAMMIF model. If using an IFT on disk, then the IFT must be in this directory.
  • mode ({'Fast', 'Slow' 'Custom'} str, optional) – The DAMMIF mode. Note that most of the advanced settings require that DAMMIF be in ‘Custom’ mode to use. Defaults to slow.
  • symmetry (str, optional) – The symmetry applied to the reconstruction. Accepts any symmetry known to DAMMIF. Defaults to P1.
  • anisometry ({'Unknown', 'Prolate', 'Oblate'} str, optional) – The anisometry applied to the reconstruction. Defaults to Unknown.
  • write_ift (bool, optional) – If True, the input IFT is written to disk. If False, an IFT already on disk used, as defined by ift_name (directory must be datadir).
  • ift_name (str, optional) – The IFT name on disk. Used if write_ift is False.
  • atsas_dir (str, optional) – The directory of the atsas programs (the bin directory). If not provided, the API uses the auto-detected directory.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, every model parameter except mode, symmetry, and anisometry is overridden with the value in the settings file. Default is None.
  • unit ({'Unknown', 'Angstrom', 'Nanometer'} str, optional) – The unit of the P(r) function. Defaults to ‘Unknown’.
  • omit_solvent (bool, optional) – Whether the solvent file (-0.pdb) should be omitted. Defaults to True.
  • chained (bool, optional) – Whether the beads should be connected in pseudo-chains. Defaults to False.
  • expected_shape ({'u', 'c', 'e', 'f', 'r', 'h', 'hs', 'rc'} str, optional) – Expected shape of the reconstruction: (u)nknown, (c)ompact, (e)xtended, (f)lat, (r)ing, (h) compact-hollow, (hs) hollow-sphere, (rc) random-chain. Default is unknown.
  • random_seed (str, optional) – Random seed for the reconstruction. Default is to let DAMMIF generate the seed.
  • constant (str, optional) – Constant offset for reconstruction. Default is to let DAMMIF determine the offset.
  • max_bead_count (int, optional) – Maximum bead count for the model. Default is to let DAMMIF determine the parameter value.
  • dam_radius (float, optional) – Dummy atom radius of the reconstruction, in Angstrom (>=1.0). Default is to let DAMMIF determine the parameter value.
  • harmonics (int, optional) – Number of spherical harmonics to use in the reconstruction. Default is the DAMMIF default.
  • prop_to_fit (float, optional) – Proportion of the curve to fit for the reconstruction. Default is the DAMMIF default.
  • curve_weight ({'l', 'p', 'e', 'n'} str, optional) – Curve weighting function, [l]log, [p]orod, [e]mphasized porod, or [n]one. Default is ‘e’.
  • max_steps (int, optional) – Maximum number of steps in the annealing procedure. Default is the DAMMIF default.
  • max_iters (int, optional) – Maximum number of iterations within a single temperature step. Default is the DAMMIF default.
  • max_success (int, optional) – Maximum number of successes in a temperature step. Default is the DAMMIF default.
  • min_success (int, optional) – Minimum number of successes in a temperature step. Default is the DAMMIF default.
  • T_factor (float, optional) – Temperature schedule factor. Default is the DAMMIF default.
  • rg_penalty (float, optional) – Rg penalty weight. Default is the DAMMIF default.
  • center_penalty (float, optional) – Center penalty weight. Default is the DAMMIF default.
  • loose_penalty (float, optional) – Looseness penalty weight. Default is the DAMMIF default.
  • abort_event (threading.Event, optional) – A threading.Event or multiprocessing.Event. If this event is set it will abort the dammin run.
Returns:

  • chi_sq (float) – The chi squared of the model’s scattering profile to the data.
  • rg (float) – The Rg of the model.
  • dmax (float) – The Dmax of the model.
  • mw (float) – The estimated molecular weight of the model, based on the excluded volume.
  • excluded_volume (float) – The excluded volume of the model.

bioxtasraw.RAWAPI.dammin(ift, prefix, datadir, mode='Slow', symmetry='P1', anisometry='Unknown', initial_dam=None, write_ift=True, ift_name=None, atsas_dir=None, settings=None, unit='Unknown', constant=0, dam_radius=-1, harmonics=-1, prop_to_fit=-1, curve_weight='1', max_steps=-1, max_iters=-1, max_success=-1, min_success=-1, T_factor=-1, loose_penalty=-1, knots=20, sphere_diam=-1, coord_sphere=-1, disconnect_penalty=-1, periph_penalty=1, abort_event=<threading.Event object>)

Creates a bead model (dummy atom) reconstruction using DAMMIN from the ATSAS package. Requires a separate installation of the ATSAS package. Function blocks until DAMMIN finishes. Can be used to refine damstart.pdb files.

Parameters:
  • ift (bioxtasraw.SASM.IFTM) – The GNOM IFT to be used as DAMMIN input. If write_ift is False, an IFT already on disk is used and this parameter can be None.
  • prefix (str) – The output prefix for the DAMMIN model.
  • datadir (str) – The output directory for the DAMMIN model. If using an IFT on disk, then the IFT must be in this directory.
  • mode ({'Fast', 'Slow' 'Custom', 'Refine'} str, optional) – The DAMMIN mode. Note that most of the advanced settings require that DAMMIN be in ‘Custom’ mode to use. Defaults to slow. If using ‘Refine’ mode then initial_dam must be specified.
  • symmetry (str, optional) – The symmetry applied to the reconstruction. Accepts any symmetry known to DAMMIN. Defaults to P1.
  • anisometry ({'Unknown', 'Prolate', 'Oblate'} str, optional) – The anisometry applied to the reconstruction. Defaults to Unknown.
  • initial_dam (str, optional) – Name of the input model file for refinement. Must be in datadir.
  • write_ift (bool, optional) – If True, the input IFT is written to disk. If False, an IFT already on disk used, as defined by ift_name (directory must be datadir).
  • ift_name (str, optional) – The IFT name on disk. Used if write_ift is False.
  • atsas_dir (str, optional) – The directory of the atsas programs (the bin directory). If not provided, the API uses the auto-detected directory.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, every model parameter except mode, symmetry, and anisometry is overridden with the value in the settings file. Default is None.
  • unit ({'Unknown', 'Angstrom', 'Nanometer'} str, optional) – The unit of the P(r) function. Defaults to ‘Unknown’.
  • constant (str, optional) – Constant offset for reconstruction. Default is to let DAMMIN determine the offset.
  • dam_radius (float, optional) – Packing radius of the dummy atoms. Default is to let DAMMIN determine the parameter value.
  • harmonics (int, optional) – Number of spherical harmonics to use in the reconstruction. Default is the DAMMIN default.
  • prop_to_fit (float, optional) – Proportion of the curve to fit for the reconstruction. Default is the DAMMIN default.
  • curve_weight ({'0', '1', '2'} str, optional) – Curve weighting function. 0 - Porod weighting. 1 - Porod weighting with emphasis of initial points (default), 2 - logarithmic weighting.
  • max_steps (int, optional) – Maximum number of steps in the annealing procedure. Default is the DAMMIN default.
  • max_iters (int, optional) – Maximum number of iterations within a single temperature step. Default is the DAMMIN default.
  • max_success (int, optional) – Maximum number of successes in a temperature step. Default is the DAMMIN default.
  • min_success (int, optional) – Minimum number of successes in a temperature step. Default is the DAMMIN default.
  • T_factor (float, optional) – Temperature schedule factor. Default is the DAMMIN default.
  • loose_penalty (float, optional) – Looseness penalty weight. Default is the DAMMIN default.
  • knots (int, optional) – Number of knots in curve to fit. Default is the DAMMIN default.
  • sphere_diam (float, optional) – Sphere diameter in Angstrom. Default is the DAMMIN default.
  • coord_sphere (float, optional) – Radius of the first coordination sphere. Default is the DAMMIN default.
  • disconnect_penalty (float, optional) – Disconnectivity penalty weight. Default is DAMMIN default.
  • periph_penalty (float, optional) – Peripheral penalty weight. Default is DAMMIN default.
  • abort_event (threading.Event, optional) – A threading.Event or multiprocessing.Event. If this event is set it will abort the dammif run.
Returns:

  • chi_sq (float) – The chi squared of the model’s scattering profile to the data.
  • rg (float) – The Rg of the model.
  • dmax (float) – The Dmax of the model.
  • mw (float) – The estimated molecular weight of the model, based on the excluded volume.
  • excluded_volume (float) – The excluded volume of the model.

bioxtasraw.RAWAPI.datgnom(profile, rg=None, idx_min=None, idx_max=None, atsas_dir=None, use_rg_from='guinier', use_guinier_start=True, cut_8rg=False, write_profile=True, datadir=None, filename=None, save_ift=False, savename=None)

Calculates the IFT and resulting P(r) function using datgnom from the ATSAS package to automatically find the Dmax value. This requires a separate installation of the ATSAS package to use. The input profile needs to have a calculated Rg value, either from a Guinier fit or from a IFT P(r) function, so the Rg value is known. If datgnom fails, values of None, -1, or ‘’ are returned.

Parameters:
  • profile (bioxtasraw.SASM.SASM) – The profile to calculate the IFT for. If using write_file false, you can pass None here. In that case you must pass a value for rg.
  • rg (float, optional) – The Rg to be used in calculating the IFT If not provided, then the Rg is taken from the analysis dictionary of the profile, in conjunction with the use_rg_from setting.
  • idx_min (int, optional) – The index of the q vector that corresponds to the minimum q point to be used in the IFT. Defaults to the first point in the q vector. Overrides use_guinier_start.
  • idx_max (int, optional) – The index of the q vector that corresponds to the maximum q point to be used in the IFT. Defaults to the last point in the q vector. If write_profile is false and no profile is provided then this cannot be set, and datgnom will truncate to 8/Rg automatically. Overrides cut_8rg.
  • atsas_dir (str, optional) – The directory of the atsas programs (the bin directory). If not provided, the API uses the auto-detected directory.
  • use_rg_from ({'guinier', 'gnom', 'bift'} str, optional) – Determines whether the Rg value used for the IFT calculation is from the Guinier fit, or the GNOM or BIFT P(r) function. Ignored if the rg parameter is provided.
  • use_guiner_start (bool, optional) – If set to True, and no idx_min is provided, if a Guinier fit has been done for the input profile, the start point of the Guinier fit is used as the start point for the IFT. Ignored if there is no input profile.
  • cut_8rg (bool, optional) – If set to True and no idx_max is provided, then the profile is automatically truncated at q=8/Rg.
  • write_profile (bool, optional) – If True, the input profile is written to file. If False, then the input profile is ignored, and the profile specified by datadir and filename is used. This is convenient if you are trying to process a lot of files that are already on disk, as it saves having to read in each file and then save them again. Defaults to True. If False, you must provide a value for the rg parameter.
  • datadir (str, optional) – If write_file is False, this is used as the path to the scattering profile on disk.
  • filename (str, optional.) – If write_file is False, this is used as the filename of the scattering profile on disk.
  • save_ift (bool, optional) – If True, the IFT from datgnom (.out file) is saved on disk. Requires specification of datadir and savename parameters.
  • savename (str, optional) – If save_ift is True, this is used as the filename of the .out file on disk. This should just be the filename, no path. The datadir parameter is used as the parth.
Returns:

  • ift (bioxtasraw.SASM.IFTM) – The IFT calculated by BIFT from the input profile.
  • dmax (float) – The maximum dimension of the P(r) function found by BIFT.
  • rg (float) – The real space radius of gyration (Rg) from the P(r) function.
  • i0 (float) – The real space scattering at zero angle (I(0)) from the P(r) function.
  • rg_err (float) – The uncertainty in the real space radius of gyration (Rg) from the P(r) function.
  • i0_err (float) – The uncertainty in the real space scattering at zero angle (I(0)) from the P(r) function.
  • total_est (float) – The GNOM total estimate.
  • chi_sq (float) – The chi squared value of the fit of the scattering profile calculated from the P(r) function to the input scattering profile.
  • alpha (float) – The alpha value determined by datgnom.
  • quality (str) – The GNOM qualitative interpretation of the total estimate.

bioxtasraw.RAWAPI.denss(ift, prefix, datadir, mode='Slow', symmetry=0, sym_axis='X', initial_model=None, n_electrons=None, settings=None, voxel=5, oversampling=3, steps=10000, recenter=True, recenter_step=[1001, 1501, 2001, 2501, 3001, 3501, 4001, 4501, 5001, 5501, 6001, 6501, 7001, 7501, 8001], recenter_mode='com', positivity=True, extrapolate=True, shrinkwrap=True, sw_sigma_start=3.0, sw_sigma_end=1.5, sw_sigma_decay=0.99, sw_sigma_thresh=0.2, sw_iter=20, sw_min_step=5000, connected=True, connectivity_step=[7500], chi_end_frac=0.001, cut_output=False, write_xplor=False, sym_step=[3000, 5000, 7000, 9000], seed=None, abort_event=<threading.Event object>, gpu=False)

Generates an electron density reconstruction using DENSS. Function blocks until DENSS finishes. Can be used to refine an existing model.

Parameters:
  • ift (bioxtasraw.SASM.IFTM) – The IFT to be used as DENSS input.
  • prefix (str) – The output prefix for the DENSS model.
  • datadir (str) – The output directory for the DENSS model.
  • mode ({'Fast', 'Slow' 'Custom'} str, optional) – The DENSS mode. Note that some of the advanced settings require that DENSS be in ‘Custom’ mode to use. Defaults to slow.
  • symmetry (int, optional) – Rotational symmetry applied as n-fold symmetry about the sym_axis. Default is 0, i.e. no symmetry.
  • sym_axis ({'X', 'Y', 'Z'} str, optional) – The symmetry axis used if a symmetry is specified. Correspond to the xyz principal axes.
  • initial_model (class:numpy.array, optional) – Initial electron density model as a numpy array. If input is provided, then the model will be refined.
  • n_electrons (int, optional) – Number of electrons in the molecule. If provided, the output density will be scaled so that the sum of the density across the occupied volume is equal to this value.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, every model parameter except mode, symmetry, and sym_axis, and n_electrons is overridden with the value in the settings file. Default is None.
  • voxel (float, optional) – The voxel size for the model. Only used in Custom mode.
  • oversampling (int, optional) – The sampling ratio.
  • steps (int, optional) – Maximum number of iterations of the denss algorithm. Only used in Custom mode.
  • recenter (bool, optional) – Whether the particle should be recentered at the origin during reconstruction. Default is True.
  • recenter_step (list, optional) – A list of integers specifying the steps at which recentering should be carried out. Only used in custom mode.
  • recenter_mode ({'com', 'max'} str, optional) – Recenter based on the center of mass (com) or maximum density (max). Default is com.
  • positivity (bool, optional) – Enforces positive density. Only used in Custom mode. Default is True. Set to False in Membrane mode.
  • extrapolate (bool, optional) – Whether to extrapolate the measured scattering profile based on the voxel size. Default is True.
  • shrinkwrap (bool, optional) – Whether to apply the shrinkwrap algorithm to determine the underlying support. Default is True. Not recommended to change.
  • sw_sigma_start (float, optional) – The starting value to use for blurring during the shrinkwrap algorithm. Default is 3.0.
  • sw_sigma_end (float, optional) – The ending value to use for blurring during the shrinkwrap algorithm. Default is 1.5.
  • sw_sigma_decay (float, optional) – How quickly the sw_sigma value transitions from start to end.
  • sw_sigma_thresh (float, optional) – The minimum threshold for inclusion of a voxel in the support during the shrinkwrap algorithm. Membrane mode sets this to 0.1.
  • sw_iter (int, optional) – How often the shrinkwrap algorithm is applied. Not recommended to change.
  • sw_min_step (int, optional) – The first step at which the shrinkwrap algorithm is applied. Only used in Custom mode.
  • connected (bool, optional) – Whether connectivity is enforced for the reconstruction. Default is True.
  • connectivity_step (list, optional) – A list of integers specifying the steps at which connectivity is enforced. Only used in Custom model.
  • chi_end_frac (float, optional) – The convergence criteria. Set as the minimum threshold of the chi squared standard deviation in the last 100 steps, as a fraction of the median chi squared in those steps.
  • cut_output (bool, optional) – Whether to remove unused parts of the search space when writing the output electron density files. Default is False.
  • write_xplor (bool, optional) – Whether to write the output density as xplor files and mrc files, or just mrc files. Default is False.
  • sym_step (list, optional) – A list of integers specifying the steps at which the symmetry constraint should be applied.
  • seed (int, optional) – The random seed to be used for the DENSS reconstruction. If None (default) than a new seed is generated.
  • abort_event (threading.Event, optional) – A threading.Event or multiprocessing.Event. If this event is set it will abort the denss run.
  • gpu (bool, optional) – Whether to use GPU computing for DENSS. CuPy must be installed.
Returns:

  • rho (numpy.array) – The calculated electron density of the model.
  • chi_sq (float) – The chi squared value of the model fit to the data.
  • rg (float) – The radius of gyration of the model.
  • support_vol (float) – The support volume of the mode.
  • side (float) – The real space box width in Angstroms of the reconstruction.
  • q_fit (numpy.array) – The q values, including any extrapolation, of the model fit to the data.
  • I_fit (numpy.array) – The I values, including any extrapolation, of the model fit to the data.
  • I_extrap (numpy.array) – The experimental intensity, including any extrapolation, used in the reconstruction.
  • err_extrap (numpy.array) – The experimental uncertainty, including any extrapolation, used in the reconstruction.
  • all_chi_sq (numpy.array) – The value of chi squared at all iterations of the DENSS algorithm. Useful to check convergence.
  • all_rg (numpy.array) – The value of rg at all iterations of the DENSS algorithm. Useful to check convergence.
  • all_support_vol (numpy.array) – The value of support volume at all iterations of the DENSS algorithm. Useful to check convergence.

bioxtasraw.RAWAPI.denss_align(density, side, ref_file, ref_datadir='.', prefix='', save_datadir='.', save=True, center=True, resolution=15.0, enantiomer=True, n_proc=1, abort_event=None)

Aligns each input electron density against a reference model. The reference model can either be a PDB model (.pdb) or electron density (.mrc). The aligned model can be saved to disk.

Parameters:
  • density (numpy.array) – A numpy.array of the electron density to be aligned to the reference model.
  • side (float) – The real space box width in Angstroms of the reconstruction.
  • ref_file (str) – The name (without path) of the reference model file to align the input densities to. Should be either a .pdb or .mrc file.
  • ref_datadir (str, optional) – The directory where ref_file is located. Defaults to the current directory.
  • prefix (str) – The name the aligned model will be saved with (minus extension) if save is True.
  • save_datadir (str) – The directory to save the aligned model in if save is True.
  • save (bool, optional) – Whether or not to save the aligned model to disk.
  • center (bool, optional) – Whether the reference file should first be centered on the origin. Defaults to True. Only used if the reference file is a .pdb file. If used, a _centered.pdb file is written to the same folder as the ref_datadir.
  • resolution (float, optional) – If a .pdb file is the reference file, this is the resolution used to generate an electron density map for comparison with the input densities.
  • enantiomer (bool, optional) – Check for enantiomers during alignment.
  • n_proc (int, optional) – The number of processors to use. This could be up to as many cores as your computer has.
  • abort_event (multiprocessing.Manager.Event, optional) – A multiprocessing.Manager.Event If this event is set it will abort the denss alignment run.
Returns:

  • aligned_density (numpy.array) – The input electron density aligned to the reference model.
  • scores (float) – The correlation score of the model to the reference model.

bioxtasraw.RAWAPI.denss_average(densities, side, prefix, datadir, n_proc=1, abort_event=None)

Averages multiple electron densities to produce a single average density. Uses the averaging procedure from the DENSS package. Function blocks until the average is complete. There must be at least four densities to average.

Parameters:
  • densities (numpy.array) – A numpy.array where the the first axis (e.g. density[0], density[1], etc) corresponds to each electron density to be averaged.
  • side (float) – The real space box width in Angstroms of the reconstruction.
  • prefix (str) – The output prefix for the averaged model.
  • datadir (str) – The output directory for the averaged model.
  • n_proc (int) – The number of processors to use. This could be up to as many cores as your computer has.
  • abort_event (multiprocessing.Manager.Event, optional) – A multiprocessing.ManagerEvent If this event is set it will abort the denss average run.
Returns:

  • average_rho (numpy.array) – The average electron density. Of the input models, after rejecting the outliers.
  • mean_cor (float) – The mean correlation score of the models.
  • std_cor (float) – The standard deviation of the model correlation scores.
  • threshold (float) – The threshold used to reject models from the average.
  • res (float) – The estimated model resolution in Angstrom from the Fourier shell correlation.
  • scores (numpy.array) – An array of the correlation scores. Each entry in the array is the score for the corresponding entry in the input densities array.
  • fsc (numpy.array) – The average Fourier shell correlation between each model and a average reference model. This is used to estimate the resolution.

bioxtasraw.RAWAPI.efa(series, ranges, profile_type='sub', framei=None, framef=None, method='Hybrid', niter=1000, tol=1e-12, norm=True, force_positive=None, previous_results=None)

Runs evolving factor analysis (EFA) on the input series to deconvolve overlapping elution peaks in the data.

Parameters:
  • series (list or bioxtasraw.SECM.SECM) – The input series to be deconvolved. It should either be a list of individual scattering profiles (bioxtasraw.SASM.SASM) or a single series object (bioxtasraw.SECM.SECM).
  • ranges (iterable) – A list, numpy.array, or other iterable of the EFA ranges, which each item is the range of a given component, and contains two integers, the first is start of that component range the second the end of the component range. Must be a type that can be cast as a numpy array. Should be relative to the full range of the series, even if framei and framef are provided.
  • profile_type ({'unsub', 'sub', 'baseline'} str, optional) – Only used if a bioxtasraw.SECM.SECM is provided for the series argument. Determines which type of profile to use from the series for the EFA. Unsubtracted profiles - ‘unsub’, subtracted profiles - ‘sub’, baseline corrected profiles - ‘baseline’.
  • framei (int, optional) – The initial frame in the series to use for EFA. If not provided, it defaults to the first frame in the series.
  • framef (int, optional) – The final frame in the series to use for EFA. If not provided, it defaults to the last frame in the series.
  • method ({'Hybrid', 'Iterative', 'Explicit'} str, optional) – Sets the method used for the EFA rotation step as either ‘Hybrid’, ‘Iterative’, or ‘Explicit’.
  • niter (int, optional) – The maximum number of iterations to use for the rotation in either hybrid or iterative mode. Defaults to 1000. Can be increased if EFA fails to converge.
  • tol (float, optional) – The tolerance used as the convergence criteria for the EFA rotation in hybrid or iterative mode. Defaults to 1e-12. Can be decreased if EFA fails to converge.
  • norm (bool, optional) – Whether error normalized intensity should be used for EFA. Defaults to True. Recommended to not change this.
  • force_positive (list, optional) – Whether EFA ranges should be constrained to force positive. By default all ranges are forced positive. If provided, it should be a list of bool values with a length equal to the number of EFA ranges. Each list item determines whether to force positive the range defined by the same index in the ranges parameter.
  • previous_results (list, optional) – This list contains the previous results of EFA, if any. This is used to improve the starting guess. The first entry in the list is a boolean corresponding to whether the previous results converged, and the second is a dictionary of the previous results, corresponding to the rotation_data dictionary returned by this function. Defaults to None, which should be used if no previous results are available.
Returns:

  • efa_profiles (list) – A list of profiles (bioxtasraw.SASM.SASM) determined by EFA. If EFA converged, the profile at each list index was determined for the corresponding range in the ranges input parameter. If EFA failed to converge an empty list is returned.
  • converged (bool) – True if EFA converged, otherwise False.
  • conv_data (dict) – A dictionary containing information about the convergence. Keys are ‘steps’ - A list containing the value of the convergence criteria at each iteration, if available; ‘iterations’ - The number of iterations carried out during the rotation, if available; ‘final_step’ - The value of the convergence criteria in the final iteration step, if available; ‘options’ - A dictionary containing the input convergence options; ‘failed’ - A bool indicating if convergence failed.
  • rotation_data (dict) – A dictionary containing the rotation results, if available. If the rotation failed to converge, the dictionary is empty. Keys are: ‘C’ - Concentration data. A numpy array where the first axis is concentration as a function of frame and the second axis is component number. ‘chisq’ - Mean error weighted chi squared data. A numpy array of chi squared vs. frame number. ‘int’ - Scattering intensity. A numpy array where the first axis is intensity and the second axis is component number. ‘ err’ - Scattering intensity uncertainty. A numpy array where the first axis is intensity and the second axis is component number. ‘M’ - The EFA M rotation matrix.

Raises:

SASExceptions.EFAError – If initial SVD cannot be carried out.

bioxtasraw.RAWAPI.find_baseline_range(series, baseline_type='Integral', profile_type='sub', window_size=5, int_type='total', q_val=None, q_range=None, settings=None, sim_test='CorMap', sim_cor='Bonferroni', sim_thresh=0.01)

Automatically determine an appropriate range for the baseline correction. Currently only works for integral baseline corrections.

Parameters:
  • series (list or bioxtasraw.SECM.SECM) – The input series to find the baseline range for. It should either be a list of individual scattering profiles (bioxtasraw.SASM.SASM) or a single series object (bioxtasraw.SECM.SECM).
  • baseline_type ({'Integral', 'Linear'} str, optional) – Defines the baseline type for validation purposes.
  • profile_type ({'unsub', 'sub', 'baseline'} str, optional) – Only used if a bioxtasraw.SECM.SECM is provided for the series argument. Determines which type of profile to use from the series to validate the baseline range. Unsubtracted profiles - ‘unsub’, subtracted profiles - ‘sub’, baseline corrected profiles - ‘baseline’.
  • window_size (int, optional) – The size of the average window used for calculating parameters from series data. Used to help set the size of the search window for the buffer region. Defaults to 5.
  • int_type ({'total', 'mean', 'q_val', 'q_range'} str, optional) – The intensity type to use for the validation of the baseline range. Total integrated intensity - ‘total’, mean intensity - ‘mean’, intensity at a particular q value - ‘q_val’, intensity in a given q range - ‘q_range’. Use of q_val or q_range requires the corresponding parameter to be provided.
  • q_val (float, optional) – If int_type is ‘q_val’, the q value used for the intensity is set by this parameter.
  • q_range (list, optional) – This should have two entries, both floats. The first is the minimum q value of the range, the second the maximum q value of the range. If int_type is ‘q_range’, the q range used for the intensity is set by this parameter.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, sim_test, sim_cor, and sim_threshold are overridden by the values in the settings.
  • sim_test ({'CorMap'} str, optional) – Sets the type of similarity test to be used. Currently only CorMap is supported as an option. Is overridden if settings are provided.
  • sim_cor ({'Bonferroni', 'None'} str, optional) – Sets the multiple testing correction to be used as part of the similarity test. Default is Bonferroni. Is overridden if settings are provided.
  • sim_thresh (float, optional) – Sets the p value threshold for the similarity test. A higher value is a more strict test (range from 0-1). Is overridden if settings are provided.
Returns:

  • start_found (bool) – True if a start region was successfully found.
  • end_found (bool) – True if an end region was successfully found.
  • start_range (tuple) – A tuple where the first entry is the start of the start region and the second entry is the end of the start region. Returns -1 for each value if not start_found.
  • end_range (tuple) – A tuple where the first entry is the start of the end region and the second entry is the end of the end region. Returns -1 for each value if not end_found.

bioxtasraw.RAWAPI.find_buffer_range(series, profile_type='unsub', int_type='total', q_val=None, q_range=None, window_size=5, settings=None, sim_test='CorMap', sim_cor='Bonferroni', sim_thresh=0.01)

Automatically determine the appropriate buffer range from subtraction from the input series. This is designed to work with SEC-SAXS data, but may work in other circumstances.

Parameters:
  • series (list or bioxtasraw.SECM.SECM) – The input series to find the buffer range for. It should either be a list of individual scattering profiles (bioxtasraw.SASM.SASM) or a single series object (bioxtasraw.SECM.SECM).
  • profile_type ({'unsub', 'sub', 'baseline'} str, optional) – Only used if a bioxtasraw.SECM.SECM is provided for the series argument. Determines which type of profile to use from the series to find the buffer range. Unsubtracted profiles - ‘unsub’, subtracted profiles - ‘sub’, baseline corrected profiles - ‘baseline’.
  • int_type ({'total', 'mean', 'q_val', 'q_range'} str, optional) – The intensity type to use for the automated determination of buffer range. Total integrated intensity - ‘total’, mean intensity - ‘mean’, intensity at a particular q value - ‘q_val’, intensity in a given q range - ‘q_range’. Use of q_val or q_range requires the corresponding parameter to be provided.
  • q_val (float, optional) – If int_type is ‘q_val’, the q value used for the intensity is set by this parameter.
  • q_range (list, optional) – This should have two entries, both floats. The first is the minimum q value of the range, the second the maximum q value of the range. If int_type is ‘q_range’, the q range used for the intensity is set by this parameter.
  • window_size (int, optional) – The size of the average window used for calculating parameters from series data. Used to help set the size of the search window for the buffer region. Defaults to 5.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, sim_test, sim_cor, and sim_threshold are overridden by the values in the settings.
  • sim_test ({'CorMap'} str, optional) – Sets the type of similarity test to be used. Currently only CorMap is supported as an option. Is overridden if settings are provided.
  • sim_cor ({'Bonferroni', 'None'} str, optional) – Sets the multiple testing correction to be used as part of the similarity test. Default is Bonferroni. Is overridden if settings are provided.
  • sim_thresh (float, optional) – Sets the p value threshold for the similarity test. A higher value is a more strict test (range from 0-1). Is overridden if settings are provided.
Returns:

  • success (bool) – If a buffer range was successfully found.
  • region_start (int) – The starting index of the buffer region found.
  • region_end (int) – The ending index of the buffer region found.

bioxtasraw.RAWAPI.find_sample_range(series, profile_type='sub', window_size=5, int_type='total', q_val=None, q_range=None, rg=None, vcmw=None, vpmw=None, settings=None, sim_test='CorMap', sim_cor='Bonferroni', sim_thresh=0.01)

Automatically determine the appropriate sample range to average from the input series. This is designed to work with SEC-SAXS data, but may work in other circumstances.

Parameters:
  • series (list or bioxtasraw.SECM.SECM) – The input series to find the sample range for. It should either be a list of individual scattering profiles (bioxtasraw.SASM.SASM) or a single series object (bioxtasraw.SECM.SECM).
  • profile_type ({'unsub', 'sub', 'baseline'} str, optional) – Only used if a bioxtasraw.SECM.SECM is provided for the series argument. Determines which type of profile to use from the series to find the sample range. Unsubtracted profiles - ‘unsub’, subtracted profiles - ‘sub’, baseline corrected profiles - ‘baseline’.
  • window_size (int) – The size of the average window used when calculating Rg and MW.
  • int_type ({'total', 'mean', 'q_val', 'q_range'} str, optional) – The intensity type to used when finding the sample range. Total integrated intensity - ‘total’, mean intensity - ‘mean’, intensity at a particular q value - ‘q_val’, intensity in a given q range - ‘q_range’. Use of q_val or q_range requires the corresponding parameter to be provided.
  • q_val (float, optional) – If int_type is ‘q_val’, the q value used for the intensity is set by this parameter.
  • q_range (list, optional) – This should have two entries, both floats. The first is the minimum q value of the range, the second the maximum q value of the range. If int_type is ‘q_range’, the q range used for the intensity is set by this parameter.
  • rg (list) – A list of the Rg values corresponding to the input series data. Only required if inputing a list of profiles rather than a series object.
  • vcmw (list) – A list of the volume of correlation M.W. values corresponding to the input series data. Only required if inputing a list of profiles rather than a series object.
  • vpmw (list) – A list of the Porod volume M.W. values corresponding to the input series data. Only required if inputing a list of profiles rather than a series object.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, sim_test, sim_cor, and sim_threshold are overridden by the values in the settings.
  • sim_test ({'CorMap'} str, optional) – Sets the type of similarity test to be used. Currently only CorMap is supported as an option. Is overridden if settings are provided.
  • sim_cor ({'Bonferroni', 'None'} str, optional) – Sets the multiple testing correction to be used as part of the similarity test. Default is Bonferroni. Is overridden if settings are provided.
  • sim_thresh (float, optional) – Sets the p value threshold for the similarity test. A higher value is a more strict test (range from 0-1). Is overridden if settings are provided.
Returns:

  • success (bool) – If a buffer range was successfully found.
  • region_start (int) – The starting index of the sample region found.
  • region_end (int) – The ending index of the sample region found.

bioxtasraw.RAWAPI.gnom(profile, dmax, rg=None, idx_min=None, idx_max=None, dmax_zero=True, alpha=0, atsas_dir=None, use_rg_from='guinier', use_guinier_start=True, cut_dam=False, write_profile=True, datadir=None, filename=None, save_ift=False, savename=None, settings=None, dmin_zero=True, npts=0, angular_scale=1, system=0, form_factor='', radius56=-1, rmin=-1, fwhm=-1, ah=-1, lh=-1, aw=-1, lw=-1, spot='')

Calculates the IFT and resulting P(r) function using gnom from the ATSAS package. This requires a separate installation of the ATSAS package to use. If gnom fails, values of None, -1, or '' are returned.

Parameters:
  • profile (bioxtasraw.SASM.SASM) – The profile to calculate the IFT for. If using write_file false, you can pass None here.
  • dmax (float) – The Dmax to be used in calculating the IFT.
  • rg (float, optional) – The Rg to be used in calculating the 8/rg cutoff, if cut_8/rg is True. If not provided, then the Rg is taken from the analysis dictionary of the profile, in conjunction with the use_rg_from setting.
  • idx_min (int, optional) – The index of the q vector that corresponds to the minimum q point to be used in the IFT. Defaults to the first point in the q vector. Overrides use_guinier_start.
  • idx_max (int, optional) – The index of the q vector that corresponds to the maximum q point to be used in the IFT. Defaults to the last point in the q vector. If write_profile is false and no profile is provided then this cannot be set, and datgnom will truncate to 8/Rg automatically. Overrides cut_dam.
  • dmax_zero (bool, optional) – If True, force P(r) function to zero at Dmax.
  • alpha (bool, optional) – If not zero, force alpha value to the input value. If zero (default), then alpha is automatically determined by GNOM.
  • atsas_dir (str, optional) – The directory of the atsas programs (the bin directory). If not provided, the API uses the auto-detected directory.
  • use_rg_from ({'guinier', 'gnom', 'bift'} str, optional) – Determines whether the Rg value used for the 8/rg cutoff calculation is from the Guinier fit, or the GNOM or BIFT P(r) function. Ignored if the rg parameter is provided. Only used if cut_8/rg is True.
  • use_guiner_start (bool, optional) – If set to True, and no idx_min is provided, if a Guinier fit has been done for the input profile, the start point of the Guinier fit is used as the start point for the IFT. Ignored if there is no input profile.
  • cut_dam (bool, optional) – If set to True and no idx_max is provided, then the profile is automatically truncated at q=8/Rg or 0.3 1/A, whichever is smaller. This is useful for bead models
  • write_profile (bool, optional) – If True, the input profile is written to file. If False, then the input profile is ignored, and the profile specified by datadir and filename is used. This is convenient if you are trying to process a lot of files that are already on disk, as it saves having to read in each file and then save them again. Defaults to True. If False, you must provide a value for the rg parameter.
  • datadir (str, optional) – If write_file is False, this is used as the path to the scattering profile on disk.
  • filename (str, optional.) – If write_file is False, this is used as the filename of the scattering profile on disk.
  • save_ift (bool, optional) – If True, the IFT from datgnom (.out file) is saved on disk. Requires specification of datadir and savename parameters.
  • savename (str, optional) – If save_ift is True, this is used as the filename of the .out file on disk. This should just be the filename, no path. The datadir parameter is used as the parth.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, the dmin_zero, npts, angular_scale, system, form_factor, radius56, rmin, fwhm, ah, lh, aw, lw, and spot parameters will be overridden with the values in the settings. Default is None.
  • dmin_zero (bool, optional) – If True, force P(r) function to zero at Dmin.
  • npts (int, optional) – If provided, fixes the number of points in the P(r) function. If 0 (default), number of points in th P(r) function is automatically determined.
  • angular_scale (int, optional) – Defines the angular scale of the data as given in the GNOM manual. Default is 1/Angstrom.
  • system (int, optional) – Defines the job type as in the GNOM manual. Default is 0, a monodisperse system.
  • form_factor (str, optional) – Path to the form factor file for system type 2. Default is not used.
  • radius56 (float, optional) – The radius/thickness for system type 5/6. Default is not used.
  • rmin (float, optional) – Minimum size for system types 1-6. Default is not used.
  • fwhm (float, optional) – Beam FWHM. Default is not used.
  • ah (float, optional) – Slit height parameter A as defined in the GNOM manual. Default is not used.
  • lh (float, optional) – Slit height parameter L as defined in the GNOM manual. Default is not used.
  • aw (float, optional) – Slit width parameter A as defined in the GNOM manual. Default is not used.
  • lw (float, optional) – Slit width parameter L as defined in the GNOM manual. Default is not used.
  • spot (str, optional) – Beam profile file. Default is not used.
Returns:

  • ift (bioxtasraw.SASM.IFTM) – The IFT calculated by GNOM from the input profile.
  • dmax (float) – The maximum dimension of the P(r) function.
  • rg (float) – The real space radius of gyration (Rg) from the P(r) function.
  • i0 (float) – The real space scattering at zero angle (I(0)) from the P(r) function.
  • rg_err (float) – The uncertainty in the real space radius of gyration (Rg) from the P(r) function.
  • i0_err (float) – The uncertainty in the real space scattering at zero angle (I(0)) from the P(r) function.
  • total_est (float) – The GNOM total estimate.
  • chi_sq (float) – The chi squared value of the fit of the scattering profile calculated from the P(r) function to the input scattering profile.
  • alpha (float) – The alpha value determined by datgnom.
  • quality (str) – The GNOM qualitative interpretation of the total estimate.

bioxtasraw.RAWAPI.guinier_fit(profile, idx_min, idx_max, error_weight=True, settings=None)

Calculates the Rg and I(0) values from the Guinier fit defined by the input idx_min and idx_max parameters.

Parameters:
  • profile (bioxtasraw.SASM.SASM) – The profile to perform the Guineir fit on.
  • idx_min (int) – The index of the q vector that corresponds to the minimum q point to be used in the Guinier fit.
  • idx_max (int) – The index of the q vector that corresponds to the maximum q point to be used in the Guinier fit.
  • error_weight (bool, optional) – If True (default), then the Guinier fit is calculated in an error weighted fashion. If not, the Guinier fit is calculated without error weight. This is overridden by the value in the settings if a settings object is provided.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, the error_weight parameter will be overridden with the value in the settings. Default is None.
Returns:

  • rg (float) – The Rg value of the fit.
  • i0 (float) – The I(0) value of the fit.
  • rg_err (float) – The uncertainty in Rg. This is calculated as the largest of the uncertainty returned from autorg and the uncertainty as calculated from the covariance of the Guinier fit with the autorg determined ranges.
  • i0_err (float) – The uncertainty in I(0). This is calculated as the largest of the uncertainty returned from autorg and the uncertainty as calculated from the covariance of the Guinier fit with the autorg determined ranges.
  • qmin (float) – The minimum q value of the Guinier fit.
  • qmax (float) – The maximum q value of the Guinier fit.
  • qRg_min (float) – The q*Rg value at the minimmum q value of the Guinier fit.
  • qRg_max (float) – The q*Rg value at the maximum q value of the Guinier fit.
  • r_sqr (float) – The r^2 value of the fit.

bioxtasraw.RAWAPI.integrate_image(img, settings, name, img_hdr={}, counters={}, load_path='')

Processes a loaded image into a 1D scattering profile.

Parameters:
  • img (numpy.array) – The image as a numpy array.
  • settings (bioxtasraw.RAWSettings.RAWSettings) – The RAW settings to be used when integrating the image.
  • name (str) – The name to be used for the scattering profile.
  • img_hdr (dict, optional) – The image header associated with the given image. May be required for normalization.
  • counters (dict, optional) – The counters associated with a given image. May be required for normalization.
  • load_path (str, optional) – The load path of the image. Only used for metadata purposes.
Returns:

profile – The integrated 1D scattering profile.

Return type:

bioxtasraw.SASM.SASM

bioxtasraw.RAWAPI.interpolate(profiles, ref_profile)

Interpolates the input profiles onto the reference profile’s q vector.

Parameters:
Returns:

interpolated_profiles – A list of interpolated profiles. Each entry in the list corresponds to the same entry in the input profiles list interpolated to the reference profile.

Return type:

list

bioxtasraw.RAWAPI.load_and_integrate_images(filename_list, settings)

Loads in image files and radially averages them into 1D scattering profiles. This is a convenience wrapper for load_files() that only returns profiles and images.

Parameters:
  • filename_list (list) – A list of strings containing the full path to each file to be loaded in.
  • settings (bioxtasraw.RAWSettings.RAWSettings) – The RAW settings to be used when loading in the files, such as the calibration values used when radially averaging images.
Returns:

  • profile_list (list) – A list of individual scattering profile (bioxtasraw.SASM.SASM) items loaded in, including those obtained from radially averaging any images.
  • img_list (list) – A list of individual images (numpy.array) loaded in.

bioxtasraw.RAWAPI.load_counter_values(filename_list, settings, new_filename_list=[])

Loads in the counter values from a separate header file associated with a given image.

Parameters:
  • filename_list (list) – A list of strings containing the full path to each image filename to load the counter values for.
  • settings (bioxtasraw.RAWSettings.RAWSettings) – The RAW settings to be used when loading in the header, which defines what type of header to look for.
  • new_filename_list (list, optional) – A list of strings containing optional filenames for the images. If an image file contains multiple images such as some hdf5 files), this filename is used to determine what image inside the image file the header should be loaded for. RAW expects this to be in the form <image_name>_00001.<ext>, where 00001 would be first image in a file, 00002 the second image, and so on.
Returns:

counter_list – A list of dictionaries where each key is a counter name (such as I0) and each value is the value of that counter for the input image name.

Return type:

list

bioxtasraw.RAWAPI.load_files(filename_list, settings)

Loads all types of files that RAW knows how to load. If images are included in the list, then the images are radially averaged as part of being loaded in.

Parameters:
  • filename_list (list) – A list of strings containing the full path to each file to be loaded in.
  • settings (bioxtasraw.RAWSettings.RAWSettings) – The RAW settings to be used when loading in the files, such as the calibration values used when radially averaging images.
Returns:

  • profile_list (list) – A list of individual scattering profile (bioxtasraw.SASM.SASM) items loaded in, including those obtained from radially averaging any images.
  • ift_list (list) – A list of individual IFT (bioxtasraw.SASM.IFTM) items loaded in.
  • series_list (list) – A list of individual series (bioxtasraw.SECM.SECM) items loaded in.
  • img_list (list) – A list of individual images (numpy.array) loaded in.

bioxtasraw.RAWAPI.load_ifts(filename_list)

Loads IFT files: .out GNOM files and .ift BIFT files. This is a convenience wrapper for load_files() that only returns IFTs.

Parameters:filename_list (list) – A list of strings containing the full path to each IFT file to be loaded in.
Returns:ift_list – A list of individual IFT (bioxtasraw.SASM.IFTM) items loaded in.
Return type:list
bioxtasraw.RAWAPI.load_images(filename_list, settings)

Loads in image files.

Parameters:
  • filename_list (list) – A list of strings containing the full path to each file to be loaded in.
  • settings (bioxtasraw.RAWSettings.RAWSettings) – The RAW settings to be used when loading in the files, such as the calibration values used when radially averaging images.
Returns:

  • img_list (list) – A list of individual images (numpy.array) loaded in.
  • imghdr_list (list) – A list of the image header values associated with each image as dictionaries.

Raises:

SASExceptions.WrongImageFromat – If you load in an image that RAW can’t read. This could be an error with your settings, or it could fundamentally be an unreadable image type, either due to it being an unknown format or the image being corrupted.

bioxtasraw.RAWAPI.load_mrc(filename_list)

Loads DENSS .mrc files.

Parameters:filename_list (list) – A list of strings containing the full path to each mrc file to be loaded in.
Returns:
  • rho (list) – A list of numpy.array of the calculated electron density of the models.
  • side (list) – A list of floats of the real space box width in Angstroms of the models.
bioxtasraw.RAWAPI.load_profiles(filename_list, settings=None)

Loads individual scattering profiles from text files. This could be .dat files, but other file types such as .fit, .fir, .int, or .csv can also be loaded. This is a convenience wrapper for load_files() that only returns profiles. It should not be used for images, instead use load_and_integrate_images().

Parameters:
  • filename_list (list) – A list of strings containing the full path to each profile to be loaded in.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – The RAW settings to be used when loading in the files, such as the calibration values used when radially averaging images. Default is none, this is commonly not used.
Returns:

profile_list – A list of individual scattering profile (bioxtasraw.SASM.SASM) items loaded in, including those obtained from radially averaging any images.

Return type:

list

bioxtasraw.RAWAPI.load_series(filename_list, settings=None)

Loads in series data. If all filenames provided at individual scattering profiles (e.g. .dat files or images that can be radially averaged into a scattering profile) they are loaded in as a single series. If all files provided are series files (e.g. .sec or .hdf5 files), each file is loaded in as a separate series. If a mixture of profiles and series are provided then an error is raised.

Parameters:
  • filename_list (list) – A list of strings containing the full path to each file to be loaded in.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – The RAW settings to be used when loading in the files, such as the calibration values used when radially averaging images. Default is None. This is required if you are loading images into a series or if you wish to set the header style of the series loaded in, which is necessary for calculating the time point of each frame in the series.
Returns:

series_list – A list of individual series (bioxtasraw.SECM.SECM) items loaded in.

Return type:

list

Raises:

SASExceptions.UnrecognizedDataFormat – If you attempt to load in both scattering profiles and series files (.sec or .hdf5) at the same time.

bioxtasraw.RAWAPI.load_settings(file, settings=None)

Loads RAW settings from a file.

Parameters:
  • file (str) – The full path to a RAW settings (.cfg) file.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – A settings object containing already existing settings. Any settings duplicated between the settings loaded in and the settings provided will be overwritten by the settings from file. This parameter is generally not used.
Returns:

settings – The RAW settings stored in the .cfg file.

Return type:

bioxtasraw.RAWSettings.RAWSettings

bioxtasraw.RAWAPI.make_profile(q, i, err, name, q_err=None)

Makes a profile (bioxtasraw.SASM.SASM) from q, I, and uncertainty vectors. All three input vectors must be the same length.

Parameters:
  • q (iterable) – The q vector for the scattering profile. Should be an iterable that can be cast to a numpy.array, such as a list or numpy.array.
  • i (iterable) – The intensity vector for the scattering profile. Should be an iterable that can be cast to a numpy.array, such as a list or numpy.array.
  • err (iterable) – The uncertainty vector for the scattering profile. Should be an iterable that can be cast to a numpy.array, such as a list or numpy.array.
  • name (str) – The name of the profile. When loading a profile from a file, this is by default set as the filename (without the full path).
  • q_err (iterable, optional) – The uncertainty vector in q for the scattering profile. Should be either None or an iterable that can be cast to a numpy.array', such as a list or :class:`numpy.array. Default is None. Typically only used for SANS data.
Returns:

profile – A scattering profile object that can be used with the other functions in the API.

Return type:

bioxtasraw.SASM.SASM

bioxtasraw.RAWAPI.merge(profiles)

Merges the input profiles onto a single profile. Overlapping regions are averaged. Merging is done by sorting profiles by q range, then merging adjacent profiles. Typically this might be two profiles, for example a SAXS and a WAXS detector, but the function can merge an arbitrary number of profiles. You must input at least two profiles to merge.

Parameters:profiles (list) – A list of profiles (bioxtasraw.SASM.SASM) to be merged.
Returns:merged_profile – A single merged profile.
Return type:bioxtasraw.SASM.SASM
bioxtasraw.RAWAPI.mw_abs(profile, conc=0, i0=None, rho_Mprot=3.22e+23, rho_solv=3.34e+23, psv=0.7425, settings=None, use_i0_from='guinier', r0=2.8179e-13)

Calculates the M.W. of the input profile using the reference to known standard method. The input profile needs to have a calculated I(0) value, either from a Guinier fit or from a IFT P(r) function, so the I(0) value is known. You must supply either ref_i0, ref_conc, and ref_mw, or settings.

Parameters:
  • profile (bioxtasraw.SASM.SASM) – The profile to calculate the M.W. for.
  • conc (float, optional) – The concentration of the measured profile. If not provided, then the value from profile.getParameter(‘Conc’) is used.
  • i0 (float, optional) – The I(0) to be used in calculating the M.W. If not provided, then the I(0) is taken from the analysis dictionary of the profile, in conjunction with the use_i0_from setting.
  • rho_Mprot (float, optional) – Number of electrons per dry mass of protein, in e-/g
  • rho_solv (float, optional) – Number of electrons per volume of aqueous solvent, in e-/cm^-3
  • psv (float, optional) – The protein partial specific volume.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, the ref_i0, ref_conc, and ref_mw parameters will be overridden with the values in the settings. Default is None.
  • use_i0_from ({'guinier', 'gnom', 'bift'} str, optional) – Determines whether the I(0) value used for the M.W. calculation is from the Guinier fit, or the GNOM or BIFT P(r) function. Ignored if the i0 parameter is provided.
  • r0 (float, optional) – The scattering length of an electron, in cm. Not recommended to change.
Returns:

mw – The M.W.

Return type:

float

bioxtasraw.RAWAPI.mw_bayes(profile, rg=None, i0=None, first=None, atsas_dir=None, use_i0_from='guinier', write_file=True, datadir=None, filename=None)

Calculates the M.W. of the input profile using the Bayesian inference method implemented in datmw in the ATSAS package. This requires a separate installation of the ATSAS package to use. The input profile needs to have calculated Rg and I(0) values, either from a Guinier fit or from a IFT P(r) function, so the Rg and I(0) values are known. All return values are -1 if datmw fails.

Parameters:
  • profile (bioxtasraw.SASM.SASM) – The profile to calculate the M.W. for. If using write_file false, you can pass None here. In that case you must pass values for rg, i0, and first.
  • rg (float, optional) – The Rg to be used in calculating the M.W. If not provided, then the Rg is taken from the analysis dictionary of the profile, in conjunction with the use_i0_from setting.
  • i0 (float, optional) – The I(0) to be used in calculating the M.W. If not provided, then the I(0) is taken from the analysis dictionary of the profile, in conjunction with the use_i0_from setting.
  • first (int, optional) – The first point in the q vector to be used in calculating the M.W. If not provided, then the first point is taken from the guinier analysis of the profile if available. If not available, then the first point of the profile is used. Note that this must be 1 indexed, rather than 0 indexed, so the first point of the q vector is point 1.
  • atsas_dir (str, optional) – The directory of the atsas programs (the bin directory). If not provided, the API uses the auto-detected directory.
  • use_i0_from ({'guinier', 'gnom', 'bift'} str, optional) – Determines whether the Rg and I(0) value used for the M.W. calculation is from the Guinier fit, or the GNOM or BIFT P(r) function. Ignored if both rg and i0 parameters are provided.
  • write_file (bool, optional) – If True, the input profile is written to file. If False, then the input profile is ignored, and the profile specified by datadir and filename is used. This is convenient if you are trying to process a lot of files that are already on disk, as it saves having to read in each file and then save them again. Defaults to True.
  • datadir (str, optional) – If write_file is False, this is used as the path to the scattering profile on disk.
  • filename (str, optional) – If write_file is False, this is used as the filename of the scattering profile on disk.
Returns:

  • mw (float) – The M.W.
  • mw_prob (float) – The Bayesian estimated probability that the given M.W. is correct.
  • ci_lower (float) – The lower bound of the Bayesian confidence interval for the M.W. value.
  • ci_upper (float) – The upper bound for the Bayesian confidence interval for the M.W. value.
  • ci_prob (float) – The Bayesian estimated probability that the M.W. for the scattering profile is within the confidence interval.

bioxtasraw.RAWAPI.mw_datclass(profile, rg=None, i0=None, atsas_dir=None, use_i0_from='guinier', write_file=True, datadir=None, filename=None)

Calculates the M.W. of the input profile using the Bayesian inference method implemented in datmw in the ATSAS package. This requires a separate installation of the ATSAS package to use. The input profile needs to have calculated Rg and I(0) values, either from a Guinier fit or from a IFT P(r) function, so the Rg and I(0) values are known. All return values are -1 or None if datclass fails.

Parameters:
  • profile (bioxtasraw.SASM.SASM) – The profile to calculate the M.W. for. If using write_file false, you can pass None here. In that case you must pass values for rg, i0, and first.
  • rg (float, optional) – The Rg to be used in calculating the M.W. If not provided, then the Rg is taken from the analysis dictionary of the profile, in conjunction with the use_i0_from setting.
  • i0 (float, optional) – The I(0) to be used in calculating the M.W. If not provided, then the I(0) is taken from the analysis dictionary of the profile, in conjunction with the use_i0_from setting.
  • atsas_dir (str, optional) – The directory of the atsas programs (the bin directory). If not provided, the API uses the auto-detected directory.
  • use_i0_from ({'guinier', 'gnom', 'bift'} str, optional) – Determines whether the Rg and I(0) value used for the M.W. calculation is from the Guinier fit, or the GNOM or BIFT P(r) function. Ignored if both rg and i0 parameters are provided.
  • write_file (bool, optional) – If True, the input profile is written to file. If False, then the input profile is ignored, and the profile specified by datadir and filename is used. This is convenient if you are trying to process a lot of files that are already on disk, as it saves having to read in each file and then save them again. Defaults to True.
  • datadir (str, optional) – If write_file is False, this is used as the path to the scattering profile on disk.
  • filename (str, optional.) – If write_file is False, this is used as the filename of the scattering profile on disk.
Returns:

  • mw (float) – The M.W.
  • shape (str) – The datclass shape category of the profile.
  • dmax (float) – The datclass estimated Dmax of the profile.

bioxtasraw.RAWAPI.mw_ref(profile, conc=0, i0=None, ref_i0=0, ref_conc=0, ref_mw=0, settings=None, use_i0_from='guinier')

Calculates the M.W. of the input profile using the reference to known standard method. The input profile needs to have a calculated I(0) value, either from a Guinier fit or from a IFT P(r) function, so the I(0) value is known. You must supply either ref_i0, ref_conc, and ref_mw, or settings.

Parameters:
  • profile (bioxtasraw.SASM.SASM) – The profile to calculate the M.W. for.
  • conc (float, optional) – The concentration of the measured profile. If not provided, then the value from profile.getParameter(‘Conc’) is used.
  • i0 (float, optional) – The I(0) to be used in calculating the M.W. If not provided, then the I(0) is taken from the analysis dictionary of the profile, in conjunction with the use_i0_from setting.
  • ref_i0 (float, optional) – The I(0) value for the reference standard. If settings are provided, this is overridden by the value in the settings.
  • ref_conc (float, optional) – The concentration of the reference standard. If settings are provided, this is overridden by the value in the settings.
  • ref_mw (float, optional) – The M.W. of the reference standard. If settings are provided, this is overridden by the value in the settings.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, the ref_i0, ref_conc, and ref_mw parameters will be overridden with the values in the settings. Default is None.
  • use_i0_from ({'guinier', 'gnom', 'bift'} str, optional) – Determines whether the I(0) value used for the M.W. calculation is from the Guinier fit, or the GNOM or BIFT P(r) function. Ignored if the i0 parameter is provided.
Returns:

mw – The M.W.

Return type:

float

bioxtasraw.RAWAPI.mw_vc(profile, rg=None, i0=None, protein=True, cutoff='Manual', qmax=0.3, settings=None, use_i0_from='guinier', A_prot=1.0, B_prot=0.1231, A_rna=0.808, B_rna=0.00934)

Calculates the M.W. of the input profile using the volume of correlation method. The input profile needs to have calculated Rg and I(0) values, either from a Guinier fit or from a IFT P(r) function, so the Rg and I(0) values are known. You must supply either protein, cutoff, and qmax, or settings.

Parameters:
  • profile (bioxtasraw.SASM.SASM) – The profile to calculate the M.W. for.
  • rg (float, optional) – The Rg to be used in calculating the M.W. If not provided, then the Rg is taken from the analysis dictionary of the profile, in conjunction with the use_i0_from setting.
  • i0 (float, optional) – The I(0) to be used in calculating the M.W. If not provided, then the I(0) is taken from the analysis dictionary of the profile, in conjunction with the use_i0_from setting.
  • protein (bool) – True if the sample is protein, False if the sample is RNA. Determines which set of coefficients to use for calculating M.W.
  • cutoff ({''Default', '8/Rg', 'log(I0/I(q))', 'Manual''} str, optional) – The method to use to calculate the maximum q value used for the M.W. calculation. Defaults to ‘Manual’
  • qmax (float, optional) – The maximum q value to be used if the ‘Manual’ cutoff method is selected. Defaults to 0.3.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, the density, cutoff, and qmax parameters will be overridden with the values in the settings. parameter. Default is None.
  • use_i0_from ({'guinier', 'gnom', 'bift'} str, optional) – Determines whether the Rg and I(0) value used for the M.W. calculation is from the Guinier fit, or the GNOM or BIFT P(r) function. Ignored if both rg and i0 parameters are provided.
  • A_prot (float) – The A coefficient for protein. Not recommended to be changed.
  • B_prot (float) – The B coefficient for protein. Not recommended to be changed. Note that here B is defined as 1/B from the original paper.
  • A_rna (float) – The A coefficient for RNA. Not recommended to be changed.
  • B_rna (float) – The B coefficient for RNA. Not recommended to be changed. Note that here B is defined as 1/B from the original paper.
Returns:

  • mw (float) – The M.W.
  • vcor (float) – The volume of correlation.
  • mw_err (float) – The estimated uncertainty in the M.W.
  • qmax (float) – The maximum q used to calculate the Porod volume.

bioxtasraw.RAWAPI.mw_vp(profile, rg=None, i0=None, density=0.00083, cutoff='Default', qmin=None, qmax=0.5, settings=None, use_i0_from='guinier')

Calculates the M.W. of the input profile using the corrected Porod volume method. The input profile needs to have calculated Rg and I(0) values, either from a Guinier fit or from a IFT P(r) function, so the Rg and I(0) values are known. You must supply either density, cutoff, and qmax, settings.

Parameters:
  • profile (bioxtasraw.SASM.SASM) – The profile to calculate the M.W. for.
  • rg (float, optional) – The Rg to be used in calculating the M.W. If not provided, then the Rg is taken from the analysis dictionary of the profile, in conjunction with the use_i0_from setting.
  • i0 (float, optional) – The I(0) to be used in calculating the M.W. If not provided, then the I(0) is taken from the analysis dictionary of the profile, in conjunction with the use_i0_from setting.
  • density (float, optional) – The density used to the calculate the M.W. in kDa/A^3. Defaults to 0.83*10**(-3).
  • cutoff ({''Default', '8/Rg', 'log(I0/I(q))', 'Manual''} str, optional) – The method to use to calculate the maximum q value used for the M.W. calculation. Defaults to ‘Default’
  • qmin (float, optional) – The minimum q value to be used if rg and I(0) are supplied. Ignored if rg and i0 parameters are not provided.
  • qmax (float, optional) – The maximum q value to be used if the ‘Manual’ cutoff method is selected. Defaults to 0.5.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, the density, cutoff, and qmax parameters will be overridden with the values in the settings. parameter. Default is None.
  • use_i0_from ({'guinier', 'gnom', 'bift'} str, optional) – Determines whether the Rg and I(0) value used for the M.W. calculation is from the Guinier fit, or the GNOM or BIFT P(r) function. Ignored if both rg and i0 parameters are provided.
Returns:

  • mw (float) – The M.W.
  • pvol_cor (float) – The corrected Porod volume.
  • pvol (float) – The uncorrected Porod volume.
  • qmax (float) – The maximum q used to calculate the Porod volume.

bioxtasraw.RAWAPI.profiles_to_series(profiles, settings=None)

Converts a set of individual scattering profiles (bioxtasraw.SASM.SASM) into a single series object (bioxtasraw.SECM.SECM).

Parameters:
  • profiles (list) – A list of profiles (bioxtasraw.SASM.SASM) to be converted into a series.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – The RAW settings to be used when converting profiles to a series. Default is None. This is required if you wish to set the header style of the series loaded in, which is necessary for calculating the time point of each frame in the series.
Returns:

series – A series made from the individual input profiles.

Return type:

bioxtasraw.SECM.SECM

bioxtasraw.RAWAPI.rebin(profiles, npts=100, rebin_factor=1, log_rebin=False)

Rebins the input profiles to either the given number of points or by the specified factor.

Parameters:
  • profiles (list) – A list of profiles (bioxtasraw.SASM.SASM) to be rebinned.
  • npts (int, optional) – The number of points in each rebinned profile. Only used if rebin_factor is left to the default value of 1. Default is 100.
  • rebin_factor (int, optional) – The factor by which to rebin each profile, e.g. a rebin_factor of 2 will result in half as many q points in the rebinned profile. If set to a value other than the default of 1, it overrides the npts parameter.
  • log_rebin (bool, option.) – Specifies whether the rebinning should be done in linear (False) or logarithmic (True) space. Defaults to linear (False).
Returns:

rebinned_profiles – A list of rebinned profiles. Each entry in the list corresponds to the same entry in the input profiles list rebinned.

Return type:

list

bioxtasraw.RAWAPI.regals(series, comp_settings, profile_type='sub', framei=None, framef=None, x_vals=None, min_iter=25, max_iter=1000, tol=0.0001, conv_type='Chi^2', use_previous_results=False, previous_results=None)

Runs regularized alternating least squares (REGALS) on the input series to deconvolve overlapping components in the data.

Parameters:
  • series (list or bioxtasraw.SECM.SECM) – The input series to be deconvolved. It should either be a list of individual scattering profiles (bioxtasraw.SASM.SASM) or a single series object (bioxtasraw.SECM.SECM).
  • comp_settings (list) –

    A list where each entry is the settings for a REGALS component. REGALS component settings are themselves lists with two entries, one for the profile settings and one for the concentration settings. Each of these is a dictionary. Profile and settings are:

    prof_settings = {
        'type'          : 'simple', #simple, smooth, or realspace
        'lambda'        : 1.0, #float of the regularizer
        'auto_lambda'   : True, #Whether to automatically determine lambda
        'kwargs'        : {
            'Nw'    : 50, #Number of control points (smooth/realspace)
            'dmax'  : 100, #Maximum dimension (realspace)
            'is_zero_at_r0' : True, #realspace
            'is_zero_at_damx': True, #realspace
        },
    }
    
    conc_settings = {
        'type'  : 'simple', #simple or smooth
        'lambda'        : 1.0, #float of the regularizer
        'auto_lambda'   : True, #Whether to automatically determine lambda
        'kwargs'        : {
            'xmin'  : 0, #Minimum x value for the component
            'xmax'  : 1, #Maximum x value for the component
            'Nw'    : 50, #Number of control points (smooth)
            'is_zero_at_xmin'   : True, #Smooth
            'is_zero_at_xmax'   : True, #Smooth
    
        },
    }
    
  • profile_type ({'unsub', 'sub', 'baseline'} str, optional) – Only used if a bioxtasraw.SECM.SECM is provided for the series argument. Determines which type of profile to use from the series for the REGALS. Unsubtracted profiles - ‘unsub’, subtracted profiles - ‘sub’, baseline corrected profiles - ‘baseline’.
  • framei (int, optional) – The initial frame in the series to use for REGALS. If not provided, it defaults to the first frame in the series.
  • framef (int, optional) – The final frame in the series to use for REGALS. If not provided, it defaults to the last frame in the series.
  • min_iter (int, optional) – The minimum number of iterations of the REGALS algorithm to run. Defaults to 25.
  • max_iter (int, optional) – The maximum number of iterations of the REGALS algorithm to run. Defaults to 1000. If convergence method is set to ‘Iterations’ then this value is used as the number of iterations to run.
  • tol (float, optional) – The relative tolerance to use for the ‘Chi^2’ convergence criteria. Defaults to 0.001.
  • conv_type (str, optional) – The convergence type to use. Can be either ‘Iterations’ or ‘Chi^2’. Iterations runs a number of iterations equal to max_iter. The chi^2 criteria runs iterations until the average of the past min_iter iterations is stable within the tolerance defined by tol, up to the max_iter number of iterations.
  • use_previous_results (bool, optional) – Whether to use previous results as the initial profile and concentration vectors. Requires previous_results input. Defaults to False.
  • previous_results (bioxtasraw.REGALS.mixture, optional) – The mixture output from a previous REGALS run, which will be used as the initial profile and concentration vectors for this REGALS run. Only used of use_previous_results is True.
Returns:

  • regals_profiles (list) – A list of profiles (bioxtasraw.SASM.SASM) determined by REGALS.
  • regals_ifts (list) – A list of IFTS (bioxtasraw.SASM.IFTM) determined by REGALS. Only contains results for components using the ‘realspace’ constraint.
  • concs (list) – The concentrations sampled at the input experimental points. Returns a list where each list item is a tuple of (x, conc, conc_sigma).
  • reg_concs (list) – The regularized concentrations sampled at the grid/control points. Returns a list where each list item is a list of (x, conc).
  • mixture (REGALS.mixture) – The final mixture result from REGALS. Can be used as input to REGALS to start with the previously determined values for each component.
  • params (dict) – Contains the final convergence parameters for REGALS. Each parameter is for the final iteration of the algorithm. ‘x2’: chi^2, ‘delta_concentration’: the difference between the final and final-1 iterations concentrations. ‘delta_profile’: the difference between the final and final-1 iterations profiles. ‘delta_u_concentration’: the difference between the final and final-1 iterations u concentration matrix. ‘delta_u_profile’: the difference between the final and final-1 iterations U profiles matrix. ‘total_iter’: the total number of iterations.
  • residual (numpy.array) – The residual between the initial input intensities and the deconvolved intensities. This is a matrix where each column corresponds to an input intensity.

bioxtasraw.RAWAPI.save_ift(ift, fname=None, datadir='.')

Saves an individual ift as a .out (GNOM) or .ift (BIFT) file.

Parameters:
  • ift (bioxtasraw.SASM.IFTM) – The ift to be saved.
  • fname (str, optional) – The output filename, without the directory path. If no filename is provided, the filename associated with the profile (e.g. obtained by using profile.getParameter('filename')) is used.
  • datadir (str, optional) – The directory to save the profile in. If no directory is provided, the current directory is used.
bioxtasraw.RAWAPI.save_profile(profile, fname=None, datadir='.', settings=None)

Saves an individual profile as a .dat file.

Parameters:
  • profile (bioxtasraw.SASM.SASM) – The profile to be saved.
  • fname (str, optional) – The output filename, without the directory path. If no filename is provided, the filename associated with the profile (e.g. obtained by using ift.getParameter('filename')) is used.
  • datadir (str, optional) – The directory to save the profile in. If no directory is provided, the current directory is used.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – The RAW settings to be used when saving, which contain settings for how to write the output .dat file.
bioxtasraw.RAWAPI.save_report(fname, datadir='.', profiles=[], ifts=[], series=[], dammif_data=[])

Saves a .pdf report/summary of the input data.

Parameters:
  • fname (str) – The output filename without the directory path.
  • datadir (str, optional) – The directory to save the report in. If no directory is provided, the current directory is used.
  • profiles (list) – A list of bioxtasraw.SASM.SASM profiles to add to the report.
  • ifts (list) – A list of bioxtasraw.SASM.IFTM IFTs to add to the report.
  • series (list) – A list of bioxtasraw.SECM.SECM series to add to the report.
  • dammif_data (list) – A list of paths to the summary files of dammif runs from RAW (.csv files) to add to the report.
bioxtasraw.RAWAPI.save_series(series, fname=None, datadir='.')

Saves an individual series as a .hdf5 file.

Parameters:
  • series (bioxtasraw.SASM.IFTM) – The series to be saved.
  • fname (str, optional) – The output filename, without the directory path. If no filename is provided, the filename associated with the profile (e.g. obtained by using series.getParameter('filename')) is used.
  • datadir (str, optional) – The directory to save the profile in. If no directory is provided, the current directory is used.
bioxtasraw.RAWAPI.save_settings(settings, fname, datadir='.')

Saves the settings to a file.

Parameters:
  • settings (bioxtasraw.RAWSettings.RAWSettings) – The settings to be saved.
  • fname (str) – The save filename (without path). Should be a .cfg file.
  • datadir (str, optional) – The directory to save the settings. Defaults to the current directory.
Returns:

success – Whether the save was successful.

Return type:

bool

bioxtasraw.RAWAPI.series_calc(sub_profiles, window_size=5, settings=None, error_weight=True, vp_density=0.00083, vp_cutoff='Default', vp_qmax=0.5, vc_protein=True, vc_cutoff='Manual', vc_qmax=0.3, vc_a_prot=1.0, vc_b_prot=0.1231, vc_a_rna=0.808, vc_b_rna=0.00934)

Calculates Rg and MW for the input subtracted profiles. If you are working with a SECM.SECM series object then use set_buffer_range() instead of this function.

Parameters:
  • sub_profiles (list) – A list of subtracted profiles (SASM.SASM) to calculate the Rg and M.W. values for using the series calculation function.
  • window_size (int, optional) – The size of the average window used when calculating Rg and MW. So if the window is 5, 5 a window is size 5 is slid along the series, and profiles in that window are averaged before being used to calculate Rg and MW. For example, frames 1-5, 2-6, 3-7, etc would be averaged and then have Rg and MW calculated from that average.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, err_weight, vp_density, vp_cutoff, vp_qmax, vc_protein, vc_cutoff, and vc_qmax are overridden by the values in the settings.
  • error_weight (bool, optional) – Whether to use error weighting when calculating the Rg.
  • vp_density (float, optional) – The density used for the Porod volume M.W. calculation in kDa/A^3. Defaults to 0.83*10**(-3).
  • vp_cutoff ({''Default', '8/Rg', 'log(I0/I(q))', 'Manual''} str, optional) – The method to use to calculate the maximum q value used for the Porod volume M.W. calculation. Defaults to ‘Default’
  • vp_qmax (float, optional) – The maximum q value to be used if the ‘Manual’ cutoff method is selected for the Porod volume M.W. calculation. Defaults to 0.5.
  • vc_protein (bool) – True if the sample is protein, False if the sample is RNA. Determines which set of coefficients to use for calculating M.W.
  • vc_cutoff ({''Default', '8/Rg', 'log(I0/I(q))', 'Manual''} str, optional) – The method to use to calculate the maximum q value used for the M.W. calculation. Defaults to ‘Manual’
  • vc_qmax (float, optional) – The maximum q value to be used if the ‘Manual’ cutoff method is selected. Defaults to 0.3.
  • vc_a_prot (float) – The volume of correlation A coefficient for protein. Not recommended to be changed.
  • vc_b_prot (float) – The volume of correlation B coefficient for protein. Not recommended to be changed. Note that here B is defined as 1/B from the original paper.
  • vc_a_rna (float) – The volume of correlation A coefficient for RNA. Not recommended to be changed.
  • vc_b_rna (float) – The volume of correlation B coefficient for RNA. Not recommended to be changed. Note that here B is defined as 1/B from the original paper.
Returns:

  • rg (numpy.array) – An array of the Rg values calculated for each subtracted profile. If no Rg value could be calculated then the value is -1. Each array index is the Rg corresponding to the subtracted profile at that index in the sub_profiles list.
  • rger (numpy.array) – An array of the uncertainty in the Rg values calculated for each subtracted profile. If no Rg value could be calculated then the value is -1. Each array index is the uncertainty corresponding to the subtracted profile at that index in the sub_profiles list.
  • i0 (numpy.array) – An array of the I(0) values calculated for each subtracted profile. If no I(0) value could be calculated then the value is -1. Each array index is the I(0) corresponding to the subtracted profile at that index in the sub_profiles list.
  • i0er (numpy.array) – An array of the uncertainty in the I(0) values calculated for each subtracted profile. If no I(0) value could be calculated then the value is -1. Each array index is the uncertainty corresponding to the subtracted profile at that index in the sub_profiles list.
  • vcmw (numpy.array) – An array of the volume of correlation M.W. values calculated for each subtracted profile. If no M.W. value could be calculated then the value is -1. Each array index is the M.W. corresponding to the subtracted profile at that index in the sub_profiles list.
  • vcmwer (numpy.array) – An array of the uncertainty in the volume of correlation M.W. values calculated for each subtracted profile. If no M.W. value could be calculated then the value is -1. Each array index is the uncertainty corresponding to the subtracted profile at that index in the sub_profiles list.
  • vpmw (numpy.array) – An array of the Porod volume M.W. values calculated for each subtracted profile. If no M.W. value could be calculated then the value is -1. Each array index is the M.W. corresponding to the subtracted profile at that index in the sub_profiles list.

bioxtasraw.RAWAPI.set_baseline_correction(series, start_range, end_range, baseline_type, bl_extrap=True, int_type='total', q_val=None, q_range=None, window_size=5, settings=None, min_iter=100, max_iter=2000, calc_thresh=1.02, error_weight=True, vp_density=0.00083, vp_cutoff='Default', vp_qmax=0.5, vc_protein=True, vc_cutoff='Manual', vc_qmax=0.3, vc_a_prot=1.0, vc_b_prot=0.1231, vc_a_rna=0.808, vc_b_rna=0.00934)

Calculates and sets the baseline correction for the input series. Then recalculates the series Rg and M.W. values based on the baseline corrected profiles. The input profile must have both unsubtracted and subtracted profiles.

Parameters:
  • series (bioxtasraw.SECM.SECM) – The input series to calculate the baseline for.
  • start_range (list) – A list defining the baseline start range to be validated. The list is two integers, the start of the range and the end of the range.
  • end_range (list) – A list defining the baseline end range to be validated. The list is two integers, the start of the range and the end of the range.
  • baseline_type ({'Integral', 'Linear'} str) – Defines the baseline type as either Integral or Linear.
  • bl_extrap (bool, optional) – Used for a linear baseline. If True, the linear baseline correction is extrapolated to the entire series, if not it is only applied between the start_range and end_range.
  • int_type ({'total', 'mean', 'q_val', 'q_range'} str, optional) – The intensity type to use the calculation of the baseline range. Total integrated intensity - ‘total’, mean intensity - ‘mean’, intensity at a particular q value - ‘q_val’, intensity in a given q range - ‘q_range’. Use of q_val or q_range requires the corresponding parameter to be provided.
  • q_val (float, optional) – If int_type is ‘q_val’, the q value used for the intensity is set by this parameter.
  • q_range (list, optional) – This should have two entries, both floats. The first is the minimum q value of the range, the second the maximum q value of the range. If int_type is ‘q_range’, the q range used for the intensity is set by this parameter.
  • window_size (int, optional) – The size of the average window used when calculating Rg and MW. So if the window is 5, 5 a window is size 5 is slid along the series, and profiles in that window are averaged before being used to calculate Rg and MW. For example, frames 1-5, 2-6, 3-7, etc would be averaged and then have Rg and MW calculated from that average.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, sim_test, sim_cor, and sim_threshold are overridden by the values in the settings.
  • min_iter (int, optional) – The minimum number of iterations for calculating the integral baseline correction. Overridden if settings are provided.
  • max_iter (int, optional) – The maximum number of iterations for calculating the integral baseline correction. Overridden if settings are provided.
  • calc_thresh (float, optional) – If the ratio of the scattering profile intensity to the average buffer intensity is greater than this threshold, the Rg and MW for the profile is calculated. Defaults to 1.02.
  • error_weight (bool, optional) – Whether to use error weighting when calculating the Rg.
  • vp_density (float, optional) – The density used for the Porod volume M.W. calculation in kDa/A^3. Defaults to 0.83*10**(-3).
  • vp_cutoff ({''Default', '8/Rg', 'log(I0/I(q))', 'Manual''} str, optional) – The method to use to calculate the maximum q value used for the Porod volume M.W. calculation. Defaults to ‘Default’
  • vp_qmax (float, optional) – The maximum q value to be used if the ‘Manual’ cutoff method is selected for the Porod volume M.W. calculation. Defaults to 0.5.
  • vc_protein (bool) – True if the sample is protein, False if the sample is RNA. Determines which set of coefficients to use for calculating M.W.
  • vc_cutoff ({''Default', '8/Rg', 'log(I0/I(q))', 'Manual''} str, optional) – The method to use to calculate the maximum q value used for the M.W. calculation. Defaults to ‘Manual’
  • vc_qmax (float, optional) – The maximum q value to be used if the ‘Manual’ cutoff method is selected. Defaults to 0.3.
  • vc_a_prot (float) – The volume of correlation A coefficient for protein. Not recommended to be changed.
  • vc_b_prot (float) – The volume of correlation B coefficient for protein. Not recommended to be changed. Note that here B is defined as 1/B from the original paper.
  • vc_a_rna (float) – The volume of correlation A coefficient for RNA. Not recommended to be changed.
  • vc_b_rna (float) – The volume of correlation B coefficient for RNA. Not recommended to be changed. Note that here B is defined as 1/B from the original paper.
Returns:

  • bl_cor_profiles (list) – A list of the baseline corrected profiles.
  • rg (numpy.array) – An array of the Rg values calculated for each subtracted profile. If no Rg value could be calculated then the value is -1. Each array index is the Rg corresponding to the subtracted profile at that index in the sub_profiles list.
  • rger (numpy.array) – An array of the uncertainty in the Rg values calculated for each subtracted profile. If no Rg value could be calculated then the value is -1. Each array index is the uncertainty corresponding to the subtracted profile at that index in the sub_profiles list.
  • i0 (numpy.array) – An array of the I(0) values calculated for each subtracted profile. If no I(0) value could be calculated then the value is -1. Each array index is the I(0) corresponding to the subtracted profile at that index in the sub_profiles list.
  • i0er (numpy.array) – An array of the uncertainty in the I(0) values calculated for each subtracted profile. If no I(0) value could be calculated then the value is -1. Each array index is the uncertainty corresponding to the subtracted profile at that index in the sub_profiles list.
  • vcmw (numpy.array) – An array of the volume of correlation M.W. values calculated for each subtracted profile. If no M.W. value could be calculated then the value is -1. Each array index is the M.W. corresponding to the subtracted profile at that index in the sub_profiles list.
  • vcmwer (numpy.array) – An array of the uncertainty in the volume of correlation M.W. values calculated for each subtracted profile. If no M.W. value could be calculated then the value is -1. Each array index is the uncertainty corresponding to the subtracted profile at that index in the sub_profiles list.
  • vpmw (numpy.array) – An array of the Porod volume M.W. values calculated for each subtracted profile. If no M.W. value could be calculated then the value is -1. Each array index is the M.W. corresponding to the subtracted profile at that index in the sub_profiles list.
  • bl_corr (list) – A list of the baseline correction applied. Each item is a bioxtasraw.SASM.SASM, and there is one for every baseline corrected profile. The intensity is the value subtracted from the starting intensity of the corresponding profile to achieve the baseline corrected intensity.
  • fit_results (list) – Only contains items if a linear correction is done. In that case, each item is the linear fit results a, b, and corresponding covariances for a given q value. There is one item per q value of the input profiles.

bioxtasraw.RAWAPI.set_buffer_range(series, buffer_range, int_type='total', q_val=None, q_range=None, already_subtracted=False, window_size=5, settings=None, calc_thresh=1.02, sim_test='CorMap', sim_cor='Bonferroni', sim_thresh=0.01, error_weight=True, vp_density=0.00083, vp_cutoff='Default', vp_qmax=0.5, vc_protein=True, vc_cutoff='Manual', vc_qmax=0.3, vc_a_prot=1.0, vc_b_prot=0.1231, vc_a_rna=0.808, vc_b_rna=0.00934)

Sets the buffer range for a series, carries out the subtraction, and calculates Rg and MW vs. frame number.

Parameters:
  • series (bioxtasraw.SECM.SECM) – The input series to set the buffer range for.
  • buffer_range (list) – A list defining the input buffer range to be set. The list is made up of a set of sub-ranges, each defined by an entry in the list. Each sub-range item should be a list or tuple where the first entry is the starting index of the range and the second entry is the ending index of the range. So a list like [[0, 10], [100, 110]] would define a buffer range consisting of two sub-ranges, the first from profiles 0-10 in the series and the second from profiles 100-110 in the series.
  • int_type ({'total', 'mean', 'q_val', 'q_range'} str, optional) – The intensity type to use when setting the buffer range. Total integrated intensity - ‘total’, mean intensity - ‘mean’, intensity at a particular q value - ‘q_val’, intensity in a given q range - ‘q_range’. Use of q_val or q_range requires the corresponding parameter to be provided.
  • q_val (float, optional) – If int_type is ‘q_val’, the q value used for the intensity is set by this parameter.
  • q_range (list, optional) – This should have two entries, both floats. The first is the minimum q value of the range, the second the maximum q value of the range. If int_type is ‘q_range’, the q range used for the intensity is set by this parameter.
  • already_subtracted (bool, optional) – Whether the series is already subtracted. If True, any buffer_range input is ignored and the series unsubtracted profiles are set as the subtracted profiles. Defaults to False
  • window_size (int, optional) – The size of the average window used when calculating Rg and MW. So if the window is 5, 5 a window is size 5 is slid along the series, and profiles in that window are averaged before being used to calculate Rg and MW. For example, frames 1-5, 2-6, 3-7, etc would be averaged and then have Rg and MW calculated from that average.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, calc_thresh, sim_test, sim_cor, sim_thresh, err_weight, vp_density, vp_cutoff, vp_qmax, vc_protein, vc_cutoff, and vc_qmax are overridden by the values in the settings.
  • calc_thresh (float, optional) – If the ratio of the scattering profile intensity to the average buffer intensity is greater than this threshold, the Rg and MW for the profile is calculated. Defaults to 1.02.
  • sim_test ({'CorMap'} str, optional) – Sets the type of similarity test to be used. Currently only CorMap is supported as an option. Is overridden if settings are provided.
  • sim_cor ({'Bonferroni', 'None'} str, optional) – Sets the multiple testing correction to be used as part of the similarity test. Default is Bonferroni. Is overridden if settings are provided.
  • sim_thresh (float, optional) – Sets the p value threshold for the similarity test. A higher value is a more strict test (range from 0-1). Is overridden if settings are provided.
  • error_weight (bool, optional) – Whether to use error weighting when calculating the Rg.
  • vp_density (float, optional) – The density used for the Porod volume M.W. calculation in kDa/A^3. Defaults to 0.83*10**(-3).
  • vp_cutoff ({''Default', '8/Rg', 'log(I0/I(q))', 'Manual''} str, optional) – The method to use to calculate the maximum q value used for the Porod volume M.W. calculation. Defaults to ‘Default’
  • vp_qmax (float, optional) – The maximum q value to be used if the ‘Manual’ cutoff method is selected for the Porod volume M.W. calculation. Defaults to 0.5.
  • vc_protein (bool) – True if the sample is protein, False if the sample is RNA. Determines which set of coefficients to use for calculating M.W.
  • vc_cutoff ({''Default', '8/Rg', 'log(I0/I(q))', 'Manual''} str, optional) – The method to use to calculate the maximum q value used for the M.W. calculation. Defaults to ‘Manual’
  • vc_qmax (float, optional) – The maximum q value to be used if the ‘Manual’ cutoff method is selected. Defaults to 0.3.
  • vc_a_prot (float) – The volume of correlation A coefficient for protein. Not recommended to be changed.
  • vc_b_prot (float) – The volume of correlation B coefficient for protein. Not recommended to be changed. Note that here B is defined as 1/B from the original paper.
  • vc_a_rna (float) – The volume of correlation A coefficient for RNA. Not recommended to be changed.
  • vc_b_rna (float) – The volume of correlation B coefficient for RNA. Not recommended to be changed. Note that here B is defined as 1/B from the original paper.
Returns:

  • sub_profiles (list) – A list of SASM.SASM subtracted profiles. Each profile is created by creating an average buffer from the range defined by buffer_range and subtracting that from every unsubtracted profile in the series.
  • rg (numpy.array) – An array of the Rg values calculated for each subtracted profile. If no Rg value could be calculated then the value is -1. Each array index is the Rg corresponding to the subtracted profile at that index in the sub_profiles list.
  • rger (numpy.array) – An array of the uncertainty in the Rg values calculated for each subtracted profile. If no Rg value could be calculated then the value is -1. Each array index is the uncertainty corresponding to the subtracted profile at that index in the sub_profiles list.
  • i0 (numpy.array) – An array of the I(0) values calculated for each subtracted profile. If no I(0) value could be calculated then the value is -1. Each array index is the I(0) corresponding to the subtracted profile at that index in the sub_profiles list.
  • i0er (numpy.array) – An array of the uncertainty in the I(0) values calculated for each subtracted profile. If no I(0) value could be calculated then the value is -1. Each array index is the uncertainty corresponding to the subtracted profile at that index in the sub_profiles list.
  • vcmw (numpy.array) – An array of the volume of correlation M.W. values calculated for each subtracted profile. If no M.W. value could be calculated then the value is -1. Each array index is the M.W. corresponding to the subtracted profile at that index in the sub_profiles list.
  • vcmwer (numpy.array) – An array of the uncertainty in the volume of correlation M.W. values calculated for each subtracted profile. If no M.W. value could be calculated then the value is -1. Each array index is the uncertainty corresponding to the subtracted profile at that index in the sub_profiles list.
  • vpmw (numpy.array) – An array of the Porod volume M.W. values calculated for each subtracted profile. If no M.W. value could be calculated then the value is -1. Each array index is the M.W. corresponding to the subtracted profile at that index in the sub_profiles list.

bioxtasraw.RAWAPI.set_sample_range(series, sample_range, profile_type='sub')

Sets the sample range for the series and returns the subtracted scattering profile corresponding to the specified sample range.

Parameters:
  • series (bioxtasraw.SECM.SECM) – The input series to set the sample range for.
  • sample_range (list) – A list defining the input sample range to be set. The list is made up of a set of sub-ranges, each defined by an entry in the list. Each sub-range item should be a list or tuple where the first entry is the starting index of the range and the second entry is the ending index of the range. So a list like [[0, 10], [100, 110]] would define a sample range consisting of two sub-ranges, the first from profiles 0-10 in the series and the second from profiles 100-110 in the series.
  • profile_type ({'unsub', 'sub', 'baseline'} str, optional) – Determines which type of profile to use from the series to set the sample range. Unsubtracted profiles - ‘unsub’, subtracted profiles - ‘sub’, baseline corrected profiles - ‘baseline’.
Returns:

sub_profile – The subtracted scattering profile calculated from the specified sample_range.

Return type:

bioxtasraw.SASM.SASM

bioxtasraw.RAWAPI.subtract(profiles, bkg_profile, forced=False, full=False)

Subtracts a background profile from the other input profiles.

Parameters:
  • profiles (list) – A list of profiles (bioxtasraw.SASM.SASM) to be subtracted.
  • bkg_profile (bioxtasraw.SASM.SASM) – The background profile to subtract from the profiles.
  • forced (bool, optional) – If True, RAW will attempt to subtract profiles even if the q vectors do not agree. Defaults to False.
  • full (bool, optional) – If False, RAW will only use the portion of the profile between the defined q start and q end indices. If True, RAW will use the full q range of the profile, regardless of the defined q start and end indices. Defaults to False.
Returns:

sub_profiles – A list of subtracted profiles. Each entry in the list corresponds to the same entry in the input profiles list with the bkg_profile subtracted from it.

Return type:

list

bioxtasraw.RAWAPI.supcomb(target, ref_file, datadir, mode='fast', superposition='ALL', enantiomorphs='YES', proximity='NSD', symmetry='P1', fraction='1.0', atsas_dir=None, abort_event=<threading.Event object>)

Aligns the target to the reference file using SUPCOMB from the ATSAS package. Require a separate installation of ATSAS. Both files must be in the same folder, and the aligned file is output in the folder. The aligned file will have the same name as the target file with _aligned appended to the end of the name. This function blocks until SUPCOMB is done.

Parameters:
  • target (str) – The target file name, without path. This file is aligned to the reference file, and must be in the same folder as the reference file.
  • ref_file (str) – The reference file name, without path.
  • datadir (str) – The directory containing both the target and ref_file. It is also the directory for the output file.
  • mode ({'fast', 'slow'} str, optional) – The alignment mode. Must be ‘slow’ if symmetry is not P1. Default is fast.
  • superposition ({'ALL', 'BACKBONE'} str, optional) – Whether to align all atoms or just the backbone. Default is ALL.
  • enantiomorphs ({'YES', 'NO'} str, optional) – Whether to generate enantiomorphs during alignment. Default is YES.
  • proximity ({'NSD, 'VOL'} str, optional) – What method to use to determine distance between two models. Default is NSD.
  • symmetry (str, optional) – The symmetry applied to the alignment. If the symmetry is not P1, then the mode must be slow. Any symmetry allowed in the SUPCOMB manual is an acceptable input.
  • fraction (str, optional) – The amount of the structure closer to the surface to use for NSD calculations.
  • atsas_dir (str, optional) – The directory of the atsas programs (the bin directory). If not provided, the API uses the auto-detected directory.
  • abort_event (threading.Event, optional) – A threading.Event or multiprocessing.Event. If this event is set it will abort the supcomb run.
bioxtasraw.RAWAPI.superimpose(profiles, ref_profile, scale=True, offset=False)

Superimposes the profiles onto the reference profile using either a scale, offset, or both.

Parameters:
  • profiles (list) – A list of profiles (bioxtasraw.SASM.SASM) to be superimposed.
  • ref_profile (bioxtasraw.SASM.SASM) – The reference profile the profiles are superimposed onto.
  • scale (bool, optional) – Whether a scale is used when superimposing. Default is True.
  • offset (bool, optional) – Whether an offset is used when superimposing. Default is False.
Returns:

sup_profiles – A list of superimposed profiles. Each entry in the list corresponds to the same entry in the input profiles list superimposed on the reference profile.

Return type:

list

bioxtasraw.RAWAPI.svd(series, profile_type='sub', framei=None, framef=None, norm=True)

Runs singular value decomposition (SVD) on the input series.

Parameters:
  • series (list or bioxtasraw.SECM.SECM) – The input series to be deconvolved. It should either be a list of individual scattering profiles (bioxtasraw.SASM.SASM) or a single series object (bioxtasraw.SECM.SECM).
  • profile_type ({'unsub', 'sub', 'baseline'} str, optional) – Only used if a bioxtasraw.SECM.SECM is provided for the series argument. Determines which type of profile to use from the series for the EFA. Unsubtracted profiles - ‘unsub’, subtracted profiles - ‘sub’, baseline corrected profiles - ‘baseline’.
  • framei (int, optional) – The initial frame in the series to use for EFA. If not provided, it defaults to the first frame in the series.
  • framef (int, optional) – The final frame in the series to use for EFA. If not provided, it defaults to the last frame in the series.
  • norm (bool, optional) – Whether error normalized intensity should be used for EFA. Defaults to True. Recommended to not change this.
Returns:

  • svd_s (class:numpy.array) – The singular values.
  • svd_U (class:numpy.array) – The left singular vectors
  • svd_V (class:numpy.array) – The right singular vectors.

Raises:

SASExceptions.EFAError – If SVD cannot be carried out.

bioxtasraw.RAWAPI.validate_baseline_range(series, start_range, end_range, baseline_type='Integral', profile_type='sub', int_type='total', q_val=None, q_range=None, fast=False, settings=None, sim_test='CorMap', sim_cor='Bonferroni', sim_thresh=0.01)

Validates whether the input start and end ranges are a trustworthy baseline range or not. This is designed to work with SEC-SAXS data, but may work in other circumstances. Note that currently the validation for linear baselines almost always returns false, and is of little use.

Parameters:
  • series (list or bioxtasraw.SECM.SECM) – The input series to validate the baseline range for. It should either be a list of individual scattering profiles (bioxtasraw.SASM.SASM) or a single series object (bioxtasraw.SECM.SECM).
  • start_range (list) – A list defining the baseline start range to be validated. The list is two integers, the start of the range and the end of the range.
  • end_range (list) – A list defining the baseline end range to be validated. The list is two integers, the start of the range and the end of the range.
  • baseline_type ({'Integral', 'Linear'} str, optional) – Defines the baseline type for validation purposes.
  • profile_type ({'unsub', 'sub', 'baseline'} str, optional) – Only used if a bioxtasraw.SECM.SECM is provided for the series argument. Determines which type of profile to use from the series to validate the baseline range. Unsubtracted profiles - ‘unsub’, subtracted profiles - ‘sub’, baseline corrected profiles - ‘baseline’.
  • int_type ({'total', 'mean', 'q_val', 'q_range'} str, optional) – The intensity type to use for the validation of the baseline range. Total integrated intensity - ‘total’, mean intensity - ‘mean’, intensity at a particular q value - ‘q_val’, intensity in a given q range - ‘q_range’. Use of q_val or q_range requires the corresponding parameter to be provided.
  • q_val (float, optional) – If int_type is ‘q_val’, the q value used for the intensity is set by this parameter.
  • q_range (list, optional) – This should have two entries, both floats. The first is the minimum q value of the range, the second the maximum q value of the range. If int_type is ‘q_range’, the q range used for the intensity is set by this parameter.
  • fast (bool, optional) – Whether the test should be done in fast mode or not. A fast test stops at the first failed check. In a normal test (not fast), all metrics are checked. Using a fast test is best when trying to automatically determine a baseline range, something which can take many separate validation checks. A normal test is best when trying to determine what, if anything, about your selected range might be problematic.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, sim_test, sim_cor, and sim_threshold are overridden by the values in the settings.
  • sim_test ({'CorMap'} str, optional) – Sets the type of similarity test to be used. Currently only CorMap is supported as an option. Is overridden if settings are provided.
  • sim_cor ({'Bonferroni', 'None'} str, optional) – Sets the multiple testing correction to be used as part of the similarity test. Default is Bonferroni. Is overridden if settings are provided.
  • sim_thresh (float, optional) – Sets the p value threshold for the similarity test. A higher value is a more strict test (range from 0-1). Is overridden if settings are provided.
Returns:

  • valid (bool) – If the baseline start and end ranges are a valid baseline range.
  • valid_reuslts (tuple) – A tuple of bools. The first entry is whether the start range is valid, the second is whether the end range is valid. The start range is always valid for a linear baseline correction.
  • similarity_results (tuple) – A tuple of dicts. The first entry is the start range similarity results, the second entry is the end range similarity results. A similarity test is only done for integral baselines. For linear baselines an empty dictionary is returned. For an integral baseline, each dictionary has the following keys are: ‘all_similar’ - whether all profiles in the selected range are similar over the entire profile. ‘low_q_similar’ - whether all profiles in the selected range are similar over the low q region of the profile. ‘high_q_similar’ - whether all profiles in the selected range are similar over the high q region. ‘max_idx’ - The index of the profile used as the reference for the similarity test, corresponding to the profile with the highest intensity in the region. ‘all_outliers’ - Indices of the outlier profiles of the similarity test at all q. ‘low_q_outliers’ - Indices of the outlier profiles of the similarity test at low q. ‘high_q_outliers’ - Indices of the outlier profiles of the similarity test at high q.
  • svd_results (tuple) – A tuple of dicts. The first entry is the start range svd results, the second is the end range svd results. A SVD test is only done for integral baselines. For linear baselines an empty dictionary is returned. For an integral baseline the dictionary keys are: ‘svals’ - the number of significant singular vectors in the region. ‘U’ - the left singular vectors. ‘V’ - the right singular vectors. ‘u_autocor’ - The autocorrelation of the left singular vectors. ‘v_autocor’ - The autocorrelation of the right singular vectors.
  • intI_results (tuple) – A tuple of dicts. The first entry is the start range intensity results, the second entry is the end range intensity results. The intensity test is only done for integral baselines. For linear baselines an empty dictionary is returned. For an integral baseline, each dictionary has the following keys: ‘intI_r’ - the Spearman correlation coefficient of the intensity in the region. ‘inti_pval’ - the p-value from the Spearman correlation test on the intensity of the region. ‘intI_valid’ - Whether the range is a valid buffer range based on the intensity correlation. The same keys are provided but with smoothed in front, indicating the test results on the smoothed intensity.
  • other_results (tuple) – A tuple of dicts. The first entry is the start range other results, the second entry is the end range other results. For either baseline type, only the end range has other results, as this is an evaluation based on comparing the end range to the start range. For an integral baseline, This contains the following keys: ‘zero_valid’ - whether all q points in the end region are higher than the same q points in the start region. ‘zero_outliers’ - An array of bools in the shape of the input profile q vector. True where q values are more than 4 sigma lower in the end region than the start region. ‘zero_q’ - the q vector. For a linear baseline the following keys are available: ‘fit_valid’ - whether the fit is valid. Note that fit_valid almost always returns False, and is currently of little use.

bioxtasraw.RAWAPI.validate_buffer_range(series, buf_range, profile_type='unsub', int_type='total', q_val=None, q_range=None, fast=False, settings=None, sim_test='CorMap', sim_cor='Bonferroni', sim_thresh=0.01)

Validates whether the input data range is a trustworthy buffer range or not. This is designed to work with SEC-SAXS data, but may work in other circumstances.

Parameters:
  • series (list or bioxtasraw.SECM.SECM) – The input series to validate the buffer range for. It should either be a list of individual scattering profiles (bioxtasraw.SASM.SASM) or a single series object (bioxtasraw.SECM.SECM).
  • buf_range (list) – A list defining the input buffer range to be validated. The list is made up of a set of sub-ranges, each defined by an entry in the list. Each sub-range item should be a list or tuple where the first entry is the starting index of the range and the second entry is the ending index of the range. So a list like [[0, 10], [100, 110]] would define a buffer range consisting of two sub-ranges, the first from profiles 0-10 in the series and the second from profiles 100-110 in the series.
  • profile_type ({'unsub', 'sub', 'baseline'} str, optional) – Only used if a bioxtasraw.SECM.SECM is provided for the series argument. Determines which type of profile to use from the series to validate the buffer range. Unsubtracted profiles - ‘unsub’, subtracted profiles - ‘sub’, baseline corrected profiles - ‘baseline’.
  • int_type ({'total', 'mean', 'q_val', 'q_range'} str, optional) – The intensity type to use for the validation of the buffer range. Total integrated intensity - ‘total’, mean intensity - ‘mean’, intensity at a particular q value - ‘q_val’, intensity in a given q range - ‘q_range’. Use of q_val or q_range requires the corresponding parameter to be provided.
  • q_val (float, optional) – If int_type is ‘q_val’, the q value used for the intensity is set by this parameter.
  • q_range (list, optional) – This should have two entries, both floats. The first is the minimum q value of the range, the second the maximum q value of the range. If int_type is ‘q_range’, the q range used for the intensity is set by this parameter.
  • fast (bool, optional) – Whether the test should be done in fast mode or not. A fast test stops at the first failed check. In a normal test (not fast), all metrics are checked. Using a fast test is best when trying to automatically determine a buffer range, something which can take many separate validation checks. A normal test is best when trying to determine what, if anything, about your selected region might be problematic.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, sim_test, sim_cor, and sim_threshold are overridden by the values in the settings.
  • sim_test ({'CorMap'} str, optional) – Sets the type of similarity test to be used. Currently only CorMap is supported as an option. Is overridden if settings are provided.
  • sim_cor ({'Bonferroni', 'None'} str, optional) – Sets the multiple testing correction to be used as part of the similarity test. Default is Bonferroni. Is overridden if settings are provided.
  • sim_thresh (float, optional) – Sets the p value threshold for the similarity test. A higher value is a more strict test (range from 0-1). Is overridden if settings are provided.
Returns:

  • valid (bool) – If the input buffer range is a valid buffer range.
  • similarity_results (dict) – A dictionary with the results of the similarity test. In particular, keys are: ‘all_similar’ - whether all profiles in the selected range are similar over the entire profile. ‘low_q_similar’ - whether all profiles in the selected range are similar over the low q region of the profile. ‘high_q_similar’ - whether all profiles in the selected range are similar over the high q region. ‘max_idx’ - The index of the profile used as the reference for the similarity test, corresponding to the profile with the highest intensity in the region. ‘all_outliers’ - Indices of the outlier profiles of the similarity test at all q. ‘low_q_outliers’ - Indices of the outlier profiles of the similarity test at low q. ‘high_q_outliers’ - Indices of the outlier profiles of the similarity test at high q.
  • svd_results (dict) – A dictionary with the results of the SVD test. In particular, keys are: ‘svals’ - the number of significant singular vectors in the region. ‘U’ - the left singular vectors. ‘V’ - the right singular vectors. ‘u_autocor’ - The autocorrelation of the left singular vectors. ‘v_autocor’ - The autocorrelation of the right singular vectors.
  • intI_results (dict) – A dictionary with the results of the intensity test. In particular, keys are: ‘intI_r’ - the Spearman correlation coefficient of the intensity in the region. ‘inti_pval’ - the p-value from the Spearman correlation test on the intensity of the region. ‘intI_valid’ - Whether the range is a valid buffer range based on the intensity correlation. The same keys are provided but with smoothed in front, indicating the test results on the smoothed intensity.

bioxtasraw.RAWAPI.validate_sample_range(series, sample_range, profile_type='sub', int_type='total', q_val=None, q_range=None, rg=None, vcmw=None, vpmw=None, fast=False, settings=None, sim_test='CorMap', sim_cor='Bonferroni', sim_thresh=0.01)

Validates whether the input data range is a trustworthy sample range or not. This is designed to work with SEC-SAXS data, but may work in other circumstances.

Parameters:
  • series (list or bioxtasraw.SECM.SECM) – The input series to validate the sample range for. It should either be a list of individual scattering profiles (bioxtasraw.SASM.SASM) or a single series object (bioxtasraw.SECM.SECM).
  • sample_range (list) – A list defining the input sample range to be validated. The list is made up of a set of sub-ranges, each defined by an entry in the list. Each sub-range item should be a list or tuple where the first entry is the starting index of the range and the second entry is the ending index of the range. So a list like [[0, 10], [100, 110]] would define a sample range consisting of two sub-ranges, the first from profiles 0-10 in the series and the second from profiles 100-110 in the series.
  • profile_type ({'unsub', 'sub', 'baseline'} str, optional) – Only used if a bioxtasraw.SECM.SECM is provided for the series argument. Determines which type of profile to use from the series to validate the sample range. Unsubtracted profiles - ‘unsub’, subtracted profiles - ‘sub’, baseline corrected profiles - ‘baseline’.
  • int_type ({'total', 'mean', 'q_val', 'q_range'} str, optional) – The intensity type to use for the validation of the sample range. Total integrated intensity - ‘total’, mean intensity - ‘mean’, intensity at a particular q value - ‘q_val’, intensity in a given q range - ‘q_range’. Use of q_val or q_range requires the corresponding parameter to be provided.
  • q_val (float, optional) – If int_type is ‘q_val’, the q value used for the intensity is set by this parameter.
  • q_range (list, optional) – This should have two entries, both floats. The first is the minimum q value of the range, the second the maximum q value of the range. If int_type is ‘q_range’, the q range used for the intensity is set by this parameter.
  • rg (list) – A list of the Rg values corresponding to the input series data. Only required if inputing a list of profiles rather than a series object.
  • vcmw (list) – A list of the volume of correlation M.W. values corresponding to the input series data. Only required if inputing a list of profiles rather than a series object.
  • vpmw (list) – A list of the Porod volume M.W. values corresponding to the input series data. Only required if inputing a list of profiles rather than a series object.
  • fast (bool, optional) – Whether the test should be done in fast mode or not. A fast test stops at the first failed check. In a normal test (not fast), all metrics are checked. Using a fast test is best when trying to automatically determine a sample range, something which can take many separate validation checks. A normal test is best when trying to determine what, if anything, about your selected region might be problematic.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, sim_test, sim_cor, and sim_threshold are overridden by the values in the settings.
  • sim_test ({'CorMap'} str, optional) – Sets the type of similarity test to be used. Currently only CorMap is supported as an option. Is overridden if settings are provided.
  • sim_cor ({'Bonferroni', 'None'} str, optional) – Sets the multiple testing correction to be used as part of the similarity test. Default is Bonferroni. Is overridden if settings are provided.
  • sim_thresh (float, optional) – Sets the p value threshold for the similarity test. A higher value is a more strict test (range from 0-1). Is overridden if settings are provided.
Returns:

  • valid (bool) – If the input sample range is a valid sample range.
  • similarity_results (dict) – A dictionary with the results of the similarity test. In particular, keys are: ‘all_similar’ - whether all profiles in the selected range are similar over the entire profile. ‘low_q_similar’ - whether all profiles in the selected range are similar over the low q region of the profile. ‘high_q_similar’ - whether all profiles in the selected range are similar over the high q region. ‘max_idx’ - The index of the profile used as the reference for the similarity test, corresponding to the profile with the highest intensity in the region. ‘all_outliers’ - Indices of the outlier profiles of the similarity test at all q. ‘low_q_outliers’ - Indices of the outlier profiles of the similarity test at low q. ‘high_q_outliers’ - Indices of the outlier profiles of the similarity test at high q.
  • param_results (dict) – A dictionary with the results of the Rg and M.W. tests. In particular, keys are: ‘rg_r’ - the Spearman correlation coefficient of the Rg values in the region. ‘rg_pval’ - the p-value from the Spearman correlation test on the Rg values in the region. ‘rg_valid’ - Whether the range is a valid sample range based on the Rg correlation. The same keys are provided for vcmw and vpmw. Additional keys are ‘param_range_valid’ - Whether Rg is not calculated anywhere in the defined range. ‘param_bad_frames’ - The frames at which the Rg is undefined, if any. ‘param_valid’ - Whether all evaluation metrics ( rg_valid, vcmw_valid, vpmw_valid, param_range_valid) are True.
  • svd_results (dict) – A dictionary with the results of the SVD test. In particular, keys are: ‘svals’ - the number of significant singular vectors in the region. ‘U’ - the left singular vectors. ‘V’ - the right singular vectors. ‘u_autocor’ - The autocorrelation of the left singular vectors. ‘v_autocor’ - The autocorrelation of the right singular vectors.
  • sn_results (dict:) – A dictionary with the results of the signal to noise test. In particular, keys are ‘low_sn’ - an array of the indices of profiles that, when averaged, lower the signal to noise of the resulting averaged profile. ‘sn_valid’ - Whether all profiles averaged improve signal to noise.

bioxtasraw.RAWAPI.weighted_average(profiles, weight_by_error=True, weight_counter='', forced=False, settings=None)

Averages the input profiles into a single averaged profile, using a weighted average. Note that unlike in the RAW GUI there is no automatic testing for similarity in this average function.

Parameters:
  • profiles (list) – A list of profiles (bioxtasraw.SASM.SASM) to average.
  • weight_by_error (bool, optional) – If true, weight in the average is determined by the profiles’ uncertainties. If False, then the weighting is done by a counter value (such as incident intensity) specified by the weight_counter parameter. Defaults to True.
  • weight_counter (str, optional) – If weight_by_error is False, this is the counter used to do the weighting, for example this might be incident intensity. This counter must be present in the header of all of the profiles (i.e. either in the ‘counters’ or ‘imageHeader’ dictionaries of the profiles).
  • forced (bool, optional) – If True, RAW will attempt to average profiles even if the q vectors do not agree. Defaults to False.
  • settings (bioxtasraw.RAWSettings.RAWSettings, optional) – RAW settings containing relevant parameters. If provided, the weight_by_error and weight_counter parameters will be overridden with the values in the settings. Default is None.
Returns:

avg_profile – The average profile.

Return type:

bioxtasraw.SASM.SASM

Raises:

SASExceptions.DataNotCompatible – If the average list contains data sets with different q vectors and not forced (or if it fails to find a solution even if forced).