def run(): try: check_environment() except Exception as e: traceback.print_exc(file=open('xia2.error', 'w')) Chatter.write('Status: error "%s"' % str(e)) if len(sys.argv) < 2 or '-help' in sys.argv: help() sys.exit() cwd = os.getcwd() try: from xia2.command_line.xia2_main import xia2_main xia2_main(stop_after='integrate') Chatter.write('Status: normal termination') wd = os.path.join(cwd, 'strategy') if not os.path.exists(wd): os.mkdir(wd) os.chdir(wd) CommandLine = get_command_line() xinfo = CommandLine.get_xinfo() crystals = xinfo.get_crystals() assert len(crystals) == 1 crystal = crystals.values()[0] assert len(crystal.get_wavelength_names()) == 1 wavelength = crystal.get_xwavelength(crystal.get_wavelength_names()[0]) sweeps = wavelength.get_sweeps() from xia2.Handlers.Phil import PhilIndex params = PhilIndex.get_python_object() strategy_params = params.strategy if not len(strategy_params): strategy_params = [ PhilIndex.get_scope_by_name('strategy')[0].extract() ] from dxtbx.model import MultiAxisGoniometer gonio = sweeps[0].get_imageset().get_goniometer() if (isinstance(gonio, MultiAxisGoniometer) and len(gonio.get_axes()) == 3 and gonio.get_scan_axis() == 2): from xia2.Wrappers.Dials.AlignCrystal import AlignCrystal align_crystal = AlignCrystal() align_crystal.set_experiments_filename( sweeps[0]._get_integrater().get_integrated_experiments()) align_crystal.set_working_directory(wd) auto_logfiler(align_crystal) align_crystal.set_json_filename('%i_align_crystal.json' % align_crystal.get_xpid()) align_crystal.run() Chatter.write("".join(align_crystal.get_all_output())) results_all = {} def process_one_strategy(args): assert len(args) == 4 experiments, reflections, strategy, t_ref = args from xia2.Wrappers.EMBL import Best best = Best.BestStrategy() for isweep, (expt, refl) in enumerate(zip(experiments, reflections)): integrater = sweep._get_integrater() from xia2.Wrappers.Dials.ExportBest import ExportBest export = ExportBest() export.set_experiments_filename(expt) export.set_reflections_filename(refl) export.set_working_directory(wd) auto_logfiler(export) prefix = '%i_best' % export.get_xpid() export.set_prefix(prefix) export.run() if isweep == 0: imageset = sweep.get_imageset() scan = imageset.get_scan() best.set_t_ref(t_ref) best.set_mos_dat('%s.dat' % prefix) best.set_mos_par('%s.par' % prefix) best.add_mos_hkl('%s.hkl' % prefix) best.set_i2s(strategy.i_over_sigi) best.set_T_max(strategy.max_total_exposure) best.set_t_min(strategy.min_exposure) #best.set_trans_ref(25.0) best.set_S_max(strategy.max_rotation_speed) best.set_w_min(strategy.min_oscillation_width) best.set_M_min(strategy.multiplicity) best.set_C_min(strategy.completeness) best.set_GpS(strategy.dose_rate) best.set_shape(strategy.shape) best.set_susceptibility(strategy.susceptibility) best.set_anomalous(strategy.anomalous) best.set_detector('pilatus6m') best.set_working_directory(wd) auto_logfiler(best) xmlout = '%s/%i_best.xml' % (best.get_working_directory(), best.get_xpid()) best.set_xmlout(xmlout) best.strategy() results = best.get_results_dict() results['description'] = strategy.description if 'phi_end' not in results: results['phi_end'] = str( float(results['phi_start']) + float(results['number_of_images']) * float(results['phi_width'])) from dxtbx.serialize import load expt = load.experiment_list(experiments[0])[0] results['spacegroup'] = expt.crystal.get_space_group().type( ).lookup_symbol() return results args = [] for istrategy, strategy in enumerate(strategy_params): imageset = sweeps[0].get_imageset() scan = imageset.get_scan() experiments = [ sweep._get_integrater().get_integrated_experiments() for sweep in sweeps ] reflections = [ sweep._get_integrater().get_integrated_reflections() for sweep in sweeps ] t_ref = scan.get_exposure_times()[0] args.append((experiments, reflections, strategy, t_ref)) nproc = params.xia2.settings.multiprocessing.nproc from libtbx import easy_mp results = easy_mp.parallel_map(process_one_strategy, args, processes=nproc, method='multiprocessing', preserve_order=True, preserve_exception_message=True) for istrategy, (result, strategy) in enumerate(zip(results, strategy_params)): name = strategy.name description = strategy.description if name is None: name = 'Strategy%i' % (istrategy + 1) results_all[name] = result multiplicity = result['redundancy'] try: mutiplicity = '%.2f' % multiplicity except TypeError: pass Chatter.write('Strategy %i' % istrategy) if description is not None: Chatter.write(description) Chatter.write('Start / end / width: %.2f/%.2f/%.2f' % (float(result['phi_start']), float( result['phi_end']), float(result['phi_width']))) Chatter.write( 'Completeness / multiplicity / resolution: %.2f/%s/%.2f' % (float(result['completeness']), multiplicity, float(result['resolution']))) Chatter.write('Transmission / exposure %.3f/%.3f' % (float( result['transmission']), float(result['exposure_time']))) import json with open('strategies.json', 'wb') as f: json.dump(results_all, f, indent=2) except Exception as e: traceback.print_exc(file=open(os.path.join(cwd, 'xia2.error'), 'w')) Chatter.write('Status: error "%s"' % str(e)) os.chdir(cwd)
def run(): try: check_environment() except Exception as e: with open("xia2-error.txt", "w") as fh: traceback.print_exc(file=fh) logger.error('Status: error "%s"', str(e)) if len(sys.argv) < 2 or "-help" in sys.argv: help() sys.exit() cwd = os.getcwd() try: from .xia2_main import xia2_main xia2_main(stop_after="integrate") logger.info("Status: normal termination") wd = os.path.join(cwd, "strategy") if not os.path.exists(wd): os.mkdir(wd) os.chdir(wd) CommandLine = get_command_line() xinfo = CommandLine.get_xinfo() crystals = xinfo.get_crystals() assert len(crystals) == 1 crystal = list(crystals.values())[0] assert len(crystal.get_wavelength_names()) == 1 wavelength = crystal.get_xwavelength(crystal.get_wavelength_names()[0]) sweeps = wavelength.get_sweeps() from xia2.Handlers.Phil import PhilIndex params = PhilIndex.get_python_object() strategy_params = params.strategy if not len(strategy_params): strategy_params = [ PhilIndex.get_scope_by_name("strategy")[0].extract() ] from dxtbx.model import MultiAxisGoniometer gonio = sweeps[0].get_imageset().get_goniometer() if (isinstance(gonio, MultiAxisGoniometer) and len(gonio.get_axes()) == 3 and gonio.get_scan_axis() == 2): from xia2.Wrappers.Dials.AlignCrystal import AlignCrystal align_crystal = AlignCrystal() align_crystal.set_experiments_filename( sweeps[0]._get_integrater().get_integrated_experiments()) align_crystal.set_working_directory(wd) auto_logfiler(align_crystal) align_crystal.set_json_filename("%i_align_crystal.json" % align_crystal.get_xpid()) align_crystal.run() logger.info("".join(align_crystal.get_all_output())) results_all = {} def process_one_strategy(args): assert len(args) == 4 experiments, reflections, strategy, t_ref = args from xia2.Wrappers.EMBL import Best best = Best.BestStrategy() for isweep, (expt, refl) in enumerate(zip(experiments, reflections)): from xia2.Wrappers.Dials.ExportBest import ExportBest export = ExportBest() export.set_experiments_filename(expt) export.set_reflections_filename(refl) export.set_working_directory(wd) auto_logfiler(export) prefix = "%i_best" % export.get_xpid() export.set_prefix(prefix) export.run() if isweep == 0: best.set_t_ref(t_ref) best.set_mos_dat("%s.dat" % prefix) best.set_mos_par("%s.par" % prefix) best.add_mos_hkl("%s.hkl" % prefix) best.set_i2s(strategy.i_over_sigi) best.set_T_max(strategy.max_total_exposure) best.set_t_min(strategy.min_exposure) # best.set_trans_ref(25.0) best.set_S_max(strategy.max_rotation_speed) best.set_w_min(strategy.min_oscillation_width) best.set_M_min(strategy.multiplicity) best.set_C_min(strategy.completeness) best.set_GpS(strategy.dose_rate) best.set_shape(strategy.shape) best.set_susceptibility(strategy.susceptibility) best.set_anomalous(strategy.anomalous) best.set_detector("pilatus6m") best.set_working_directory(wd) auto_logfiler(best) xmlout = os.path.join(best.get_working_directory(), "%i_best.xml" % best.get_xpid()) best.set_xmlout(xmlout) best.strategy() results = best.get_results_dict() results["description"] = strategy.description if "phi_end" not in results: results["phi_end"] = str( float(results["phi_start"]) + float(results["number_of_images"]) * float(results["phi_width"])) from dxtbx.serialize import load expt = load.experiment_list(experiments[0])[0] results["spacegroup"] = ( expt.crystal.get_space_group().type().lookup_symbol()) return results args = [] for istrategy, strategy in enumerate(strategy_params): imageset = sweeps[0].get_imageset() scan = imageset.get_scan() experiments = [ sweep._get_integrater().get_integrated_experiments() for sweep in sweeps ] reflections = [ sweep._get_integrater().get_integrated_reflections() for sweep in sweeps ] t_ref = scan.get_exposure_times()[0] args.append((experiments, reflections, strategy, t_ref)) nproc = params.xia2.settings.multiprocessing.nproc from libtbx import easy_mp results = easy_mp.parallel_map( process_one_strategy, args, processes=nproc, method="multiprocessing", preserve_order=True, preserve_exception_message=True, ) for istrategy, (result, strategy) in enumerate(zip(results, strategy_params)): name = strategy.name description = strategy.description if name is None: name = "Strategy%i" % (istrategy + 1) results_all[name] = result multiplicity = result["redundancy"] try: multiplicity = "%.2f" % multiplicity except TypeError: pass logger.info("Strategy %i", istrategy) if description is not None: logger.info(description) logger.info( "Start / end / width: %.2f/%.2f/%.2f", float(result["phi_start"]), float(result["phi_end"]), float(result["phi_width"]), ) logger.info( "Completeness / multiplicity / resolution: %.2f/%s/%.2f", float(result["completeness"]), multiplicity, float(result["resolution"]), ) logger.info( "Transmission / exposure %.3f/%.3f", float(result["transmission"]), float(result["exposure_time"]), ) with open("strategies.json", "wb") as f: json.dump(results_all, f, indent=2) except Exception as e: with open(os.path.join(cwd, "xia2-error.txt"), "w") as fh: traceback.print_exc(file=fh) logger.error('Status: error "%s"', str(e)) os.chdir(cwd)
CommandLine = get_command_line() xinfo = CommandLine.get_xinfo() crystals = xinfo.get_crystals() assert len(crystals) == 1 crystal = crystals.values()[0] assert len(crystal.get_wavelength_names()) == 1 wavelength = crystal.get_xwavelength(crystal.get_wavelength_names()[0]) sweeps = wavelength.get_sweeps() from xia2.Handlers.Phil import PhilIndex params = PhilIndex.get_python_object() strategy_params = params.strategy if not len(strategy_params): strategy_params = [PhilIndex.get_scope_by_name('strategy')[0].extract()] from dxtbx.model import MultiAxisGoniometer gonio = sweeps[0].get_imageset().get_goniometer() if (isinstance(gonio, MultiAxisGoniometer) and len(gonio.get_axes()) == 3 and gonio.get_scan_axis() == 2): from xia2.Wrappers.Dials.AlignCrystal import AlignCrystal align_crystal = AlignCrystal() align_crystal.set_experiments_filename( sweeps[0]._get_integrater().get_integrated_experiments()) align_crystal.set_working_directory(wd) auto_logfiler(align_crystal) align_crystal.set_json_filename( '%i_align_crystal.json' %align_crystal.get_xpid()) align_crystal.run() Chatter.write("".join(align_crystal.get_all_output()))