Source code for bxa.xspec.solver

#!/usr/bin/env python
# -*- coding: utf-8 -*-

"""
BXA (Bayesian X-ray Analysis) for Xspec

Copyright: Johannes Buchner (C) 2013-2025

"""
from ultranest.integrator import ReactiveNestedSampler, resume_from_similar_file
from ultranest.plot import PredictionBand
import ultranest.stepsampler
import os
from math import isnan, isinf
import warnings
import numpy
import tempfile

from . import qq
from .sinning import binning

from xspec import Xset, AllModels, Fit, Plot
import xspec
import matplotlib.pyplot as plt
from tqdm import tqdm  # if this fails --> pip install tqdm


[docs] class XSilence: """Context for temporarily making xspec quiet.""" def __init__(self, chatter=0, logChatter=0): self.chatter = chatter self.logChatter = logChatter def __enter__(self): self.oldchatter = Xset.chatter, Xset.logChatter Xset.chatter, Xset.logChatter = self.chatter, self.logChatter def __exit__(self, *args): Xset.chatter, Xset.logChatter = self.oldchatter
[docs] def create_prior_function(transformations): """ Create a single prior transformation function from a list of transformations for each parameter. This assumes the priors factorize. """ def prior(cube): params = cube.copy() for i, t in enumerate(transformations): transform = t['transform'] params[i] = transform(cube[i]) return params return prior
[docs] def store_chain(chainfilename, transformations, posterior, fit_statistic): """Writes a MCMC chain file in the same format as the Xspec chain command.""" import astropy.io.fits as pyfits group_index = 1 index_offsets = {1: 0} old_model = transformations[0]['model'] indices = [t["index"] for t in transformations] names = [] for t in transformations: if t['model'] != old_model: # we are assuming that the next model is referring to the next group group_index += 1 # the parameter index is offset by the number of model parameters index_offsets[group_index] = index_offsets[group_index - 1] + old_model.nParameters old_model = t['model'] try: original_parname = AllModels(group_index)(t["index"]).name except: original_parname = AllModels(1)(t["index"]).name names.append('%s__%d' % (original_parname, t['index'] + index_offsets.get(group_index, 0))) columns = [pyfits.Column( name=name, format='D', unit=AllModels(1)(transformations[i]["index"]).unit, array=t['aftertransform'](posterior[:, i])) for i, name in enumerate(names)] columns = list(numpy.array(columns)[numpy.argsort(indices)]) columns.append(pyfits.Column(name='FIT_STATISTIC', format='D', array=fit_statistic)) table = pyfits.ColDefs(columns) header = pyfits.Header() header.add_comment("""Created by BXA (Bayesian X-ray spectal Analysis) for Xspec""") header.add_comment("""refer to https://github.com/JohannesBuchner/BXA/""") header['TEMPR001'] = 1. header['STROW001'] = 1 header['EXTNAME'] = 'CHAIN' tbhdu = pyfits.BinTableHDU.from_columns(table, header=header) tbhdu.writeto(chainfilename, overwrite=True)
[docs] def set_parameters(transformations, values): """Set current parameters.""" assert len(values) == len(transformations) pars = [] for i, t in enumerate(transformations): v = t['aftertransform'](values[i]) assert not isnan(v) and not isinf(v), 'ERROR: parameter %d (index %d, %s) to be set to %f' % ( i, t['index'], t['name'], v) pars += [t['model'], {t['index']:v}] AllModels.setPars(*pars)
[docs] def get_isrc(erange="2.0 10.0", ispectrum=1, isource=1): """ Returns the index of the source in flux calculation of Xspec. The returned index is to be used BXASolver.create_flux_chain for isource parameter. Relevant when multiple sources are loaded (e.g. for multiple responses). Needs to be used when multiple sources are defined because the fluxes listed by Xspec are not ordered by source number. :param erange: energy range as in create_flux_chain. :param ispectrum: index of spectrum if multiple spectra are loaded. :param isource: index of source. In most cases 1. """ src = xspec.AllData(ispectrum) try: src.multiresponse[1] except Exception: # only one response, so the index has to be zero return 0 # otherwise, need to parse calcFlux output: with tempfile.NamedTemporaryFile(suffix=".log") as tmp_file: log_path = tmp_file.name with XSilence(0, 10): Xset.openLog(log_path) AllModels.calcFlux(erange) Xset.closeLog() loglines = {} with open(log_path, 'r') as f: for line in f.readlines(): line_short = line.replace('\n', '').strip() if line_short.startswith('Spectrum Number: '): curr_spec = line_short[17:] loglines[curr_spec] = [] elif line_short.startswith('Source '): loglines[curr_spec].append(line_short[7:]) ispectrum_str = '%s' % (ispectrum) isource_str = '%s' % (isource) if ispectrum_str in loglines and isource_str in loglines[ispectrum_str]: return numpy.where(numpy.asarray(loglines[ispectrum_str]) == isource_str)[0][0] else: raise ValueError('Spectrum %s not loaded, have only: %s' % (ispectrum, loglines))
[docs] class BXASolver(object): """ Run the Bayesian analysis. The nested sampling package `UltraNest <https://johannesbuchner.github.io/UltraNest/>`_ is used under the hood. If prior is None, uniform priors are used on the passed parameters. If parameters is also None, all thawed parameters are used. :param transformations: List of parameter transformation definitions :param prior_function: set only if you want to specify a custom, non-separable prior :param outputfiles_basename: prefix for output filenames. :param resume_from: prefix for output filenames of a previous run with similar posterior from which to resume More information on the concept of prior transformations is available at https://johannesbuchner.github.io/UltraNest/priors.html """ allowed_stats = ['cstat', 'cash', 'pstat'] def __init__( self, transformations, prior_function=None, outputfiles_basename='chains/', resume_from=None ): if prior_function is None: prior_function = create_prior_function(transformations) self.prior_function = prior_function self.transformations = transformations self.set_paramnames() self.vectorized = False # for convenience. Has to be a directory anyway for ultranest if not outputfiles_basename.endswith('/'): outputfiles_basename = outputfiles_basename + '/' if not os.path.exists(outputfiles_basename): os.mkdir(outputfiles_basename) self.outputfiles_basename = outputfiles_basename if resume_from is not None: self.paramnames, self.log_likelihood, self.prior_function, self.vectorized = resume_from_similar_file( os.path.join(resume_from, 'chains', 'weighted_post_untransformed.txt'), self.paramnames, loglike=self.log_likelihood, transform=self.prior_function, vectorized=False, )
[docs] def set_paramnames(self, paramnames=None): if paramnames is None: self.paramnames = [str(t['name']) for t in self.transformations] else: self.paramnames = paramnames
[docs] def set_best_fit(self): """Sets model to the best fit values.""" i = numpy.argmax(self.results['weighted_samples']['logl']) params = self.results['weighted_samples']['points'][i, :] set_parameters(transformations=self.transformations, values=params)
[docs] def log_likelihood(self, params): """ returns -0.5 of the fit statistic.""" set_parameters(transformations=self.transformations, values=params) like = -0.5 * Fit.statistic # print("like = %.1f" % like) if not numpy.isfinite(like): return -1e100 return like
[docs] def run( self, sampler_kwargs={'resume': 'overwrite'}, run_kwargs={'Lepsilon': 0.1}, speed="safe", resume=None, n_live_points=None, frac_remain=None, Lepsilon=0.1, evidence_tolerance=None ): """Run nested sampling with ultranest. :sampler_kwargs: arguments passed to ReactiveNestedSampler (see ultranest documentation) :run_kwargs: arguments passed to ReactiveNestedSampler.run() (see ultranest documentation) The following arguments are also available directly for backward compatibility: :param resume: sets sampler_kwargs['resume']='resume' if True, otherwise 'overwrite' :param n_live_points: sets run_kwargs['min_num_live_points'] :param evidence_tolerance: sets run_kwargs['dlogz'] :param Lepsilon: sets run_kwargs['Lepsilon'] :param frac_remain: sets run_kwargs['frac_remain'] """ # run nested sampling if Fit.statMethod.lower() not in BXASolver.allowed_stats: raise RuntimeError('ERROR: not using cash (Poisson likelihood) for Poisson data! set Fit.statMethod to cash before analysing (currently: %s)!' % Fit.statMethod) if resume is not None: sampler_kwargs['resume'] = 'resume' if resume else 'overwrite' run_kwargs['Lepsilon'] = run_kwargs.pop('Lepsilon', Lepsilon) del Lepsilon if evidence_tolerance is not None: run_kwargs['dlogz'] = run_kwargs.pop('dlogz', evidence_tolerance) del evidence_tolerance if frac_remain is not None: run_kwargs['frac_remain'] = run_kwargs.pop('frac_remain', frac_remain) del frac_remain if n_live_points is not None: run_kwargs['min_num_live_points'] = run_kwargs.pop('min_num_live_points', n_live_points) del n_live_points with XSilence(): self.sampler = ReactiveNestedSampler( self.paramnames, self.log_likelihood, transform=self.prior_function, log_dir=self.outputfiles_basename, vectorized=self.vectorized, **sampler_kwargs) if speed == "safe": pass elif speed == "auto": region_filter = run_kwargs.pop('region_filter', True) self.sampler.run(max_ncalls=40000, **run_kwargs) self.sampler.stepsampler = ultranest.stepsampler.SliceSampler( nsteps=1000, generate_direction=ultranest.stepsampler.generate_mixture_random_direction, adaptive_nsteps='move-distance', region_filter=region_filter ) else: self.sampler.stepsampler = ultranest.stepsampler.SliceSampler( generate_direction=ultranest.stepsampler.generate_mixture_random_direction, nsteps=speed, adaptive_nsteps=False, region_filter=False) self.sampler.run(**run_kwargs) self.sampler.print_results() self.results = self.sampler.results try: self.sampler.plot() except Exception: import traceback traceback.print_exc() warnings.warn("plotting failed.") logls = [self.results['weighted_samples']['logl'][ numpy.where(self.results['weighted_samples']['points'] == sample)[0][0]] for sample in self.results['samples']] self.posterior = self.results['samples'] chainfilename = '%schain.fits' % self.outputfiles_basename store_chain(chainfilename, self.transformations, self.posterior, -2 * logls) xspec.AllChains.clear() xspec.AllChains += chainfilename # set current parameters to best fit self.set_best_fit() return self.results
[docs] def create_flux_chain(self, spectrum, erange="2.0 10.0", nsamples=None, i_src=0): """ For each posterior sample, computes the flux in the given energy range. The so-created chain can be combined with redshift information to propagate the uncertainty. This is especially important if redshift is a variable parameter in the fit (with some prior). Returns erg/cm^2 energy flux (first column) and photon flux (second column) for each posterior sample. :param spectrum: spectrum to use for spectrum.flux :param erange: argument to AllModels.calcFlux, energy range :param nsamples: number of samples to consider (the default, None, means all) :param i_src: index of source in case multiple sources are defined. Can be obtained with function bxa.solver.get_isrc. """ # prefix = analyzer.outputfiles_basename # modelnames = set([t['model'].name for t in transformations]) with XSilence(): # plot models flux = [] for k, row in enumerate(tqdm(self.posterior[:nsamples], disable=None)): set_parameters(values=row, transformations=self.transformations) AllModels.calcFlux(erange) f = spectrum.flux # compute flux in current energies flux.append([f[6 * i_src + 0], f[6 * i_src + 3]]) return numpy.array(flux)
[docs] def posterior_predictions_convolved( self, component_names=None, plot_args=None, nsamples=400 ): """Plot convolved model posterior predictions. Also returns data points for plotting. :param component_names: labels to use. Set to 'ignore' to skip plotting a component :param plot_args: matplotlib.pyplot.plot arguments for each component :param nsamples: number of posterior samples to use (lower is faster) """ # get data, binned to 10 counts # overplot models # can we do this component-wise? data = [None] # bin, bin width, data and data error models = [] # if component_names is None: component_names = ['convolved model'] + ['component%d' for i in range(100-1)] if plot_args is None: plot_args = [{}] * 100 for i, c in enumerate(plt.rcParams['axes.prop_cycle'].by_key()['color']): plot_args[i] = dict(color=c) del i, c bands = [] Plot.background = True Plot.add = True for content in self.posterior_predictions_plot(plottype='counts', nsamples=nsamples): xmid = content[:, 0] ndata_columns = 6 if Plot.background else 4 ncomponents = content.shape[1] - ndata_columns if data[0] is None: data[0] = content[:, 0:ndata_columns] model_contributions = [] for component in range(ncomponents): y = content[:, ndata_columns + component] if component >= len(bands): bands.append(PredictionBand(xmid)) bands[component].add(y) model_contributions.append(y) models.append(model_contributions) for band, label, component_plot_args in zip(bands, component_names, plot_args): if label == 'ignore': continue lineargs = dict(drawstyle='steps', color='k') lineargs.update(component_plot_args) shadeargs = dict(color=lineargs['color']) band.shade(alpha=0.5, **shadeargs) band.shade(q=0.495, alpha=0.1, **shadeargs) band.line(label=label, **lineargs) if Plot.background: results = dict(list(zip('bins,width,data,error,background,backgrounderr'.split(','), data[0].transpose()))) else: results = dict(list(zip('bins,width,data,error'.split(','), data[0].transpose()))) results['models'] = numpy.array(models) return results
[docs] def posterior_predictions_unconvolved( self, component_names=None, plot_args=None, nsamples=400, plottype='model', ): """ Plot unconvolved model posterior predictions. :param component_names: labels to use. Set to 'ignore' to skip plotting a component :param plot_args: list of matplotlib.pyplot.plot arguments for each component, e.g. [dict(color='r'), dict(color='g'), dict(color='b')] :param nsamples: number of posterior samples to use (lower is faster) :param plottype: type of plot string, passed to `xspec.Plot()` """ if component_names is None: component_names = ['model'] + ['component%d' for i in range(100-1)] if plot_args is None: plot_args = [{}] * 100 for i, c in enumerate(plt.rcParams['axes.prop_cycle'].by_key()['color']): plot_args[i] = dict(color=c) del i, c Plot.add = True bands = [] for content in self.posterior_predictions_plot(plottype=plottype, nsamples=nsamples): xmid = content[:, 0] ncomponents = content.shape[1] - 2 for component in range(ncomponents): y = content[:, 2 + component] if component >= len(bands): bands.append(PredictionBand(xmid)) bands[component].add(y) for band, label, component_plot_args in zip(bands, component_names, plot_args): if label == 'ignore': continue lineargs = dict(drawstyle='steps', color='k') lineargs.update(component_plot_args) shadeargs = dict(color=lineargs['color']) band.shade(alpha=0.5, **shadeargs) band.shade(q=0.495, alpha=0.1, **shadeargs) band.line(label=label, **lineargs)
[docs] def posterior_predictions_plot(self, plottype, nsamples=None): """ Internal Routine used by posterior_predictions_unconvolved, posterior_predictions_convolved """ # for plotting, we don't need so many points, and especially the # points that barely made it into the analysis are not that interesting. # so pick a random subset of at least nsamples points posterior = self.posterior[:nsamples] with XSilence(): olddevice = Plot.device Plot.device = '/null' # plot models maxncomp = 100 if Plot.add else 0 for k, row in enumerate(tqdm(posterior, disable=None)): set_parameters(values=row, transformations=self.transformations) Plot(plottype) # get plot data if plottype == 'model': base_content = numpy.transpose([ Plot.x(), Plot.xErr(), Plot.model()]) elif Plot.background: base_content = numpy.transpose([ Plot.x(), Plot.xErr(), Plot.y(), Plot.yErr(), Plot.backgroundVals(), numpy.zeros_like(Plot.backgroundVals()), Plot.model()]) else: base_content = numpy.transpose([ Plot.x(), Plot.xErr(), Plot.y(), Plot.yErr(), Plot.model()]) # get additive components, if there are any comp = [] for i in range(1, maxncomp): try: comp.append(Plot.addComp(i)) except Exception: print('The error "***XSPEC Error: Requested array does not exist for this plot." can be ignored.') maxncomp = i break content = numpy.hstack((base_content, numpy.transpose(comp).reshape((len(base_content), -1)))) yield content Plot.device = olddevice