#!/usr/bin/env python # XDSIdxref.py # Copyright (C) 2006 CCLRC, Graeme Winter # # This code is distributed under the BSD license, a copy of which is # included in the root directory of this package. # # A wrapper to handle the JOB=IDXREF module in XDS. # import os import sys import math import shutil if not os.environ.has_key('XIA2CORE_ROOT'): raise RuntimeError, 'XIA2CORE_ROOT not defined' if not os.environ.has_key('XIA2_ROOT'): raise RuntimeError, 'XIA2_ROOT not defined' if not os.path.join(os.environ['XIA2CORE_ROOT'], 'Python') in sys.path: sys.path.append(os.path.join(os.environ['XIA2CORE_ROOT'], 'Python')) if not os.environ['XIA2_ROOT'] in sys.path: sys.path.append(os.environ['XIA2_ROOT']) from Driver.DriverFactory import DriverFactory # interfaces that this inherits from ... from Schema.Interfaces.FrameProcessor import FrameProcessor # generic helper stuff from XDS import header_to_xds, xds_check_version_supported, xds_check_error from XDS import XDSException from Handlers.Streams import Debug # specific helper stuff from XDSIdxrefHelpers import _parse_idxref_lp, _parse_idxref_lp_distance_etc, \ _parse_idxref_lp_subtree, _parse_idxref_index_origin, \ _parse_idxref_lp_quality from Experts.LatticeExpert import SortLattices # global flags from Handlers.Flags import Flags from Handlers.Phil import Phil # helpful expertise from elsewhere from Experts.SymmetryExpert import lattice_to_spacegroup_number from Experts.LatticeExpert import s2l def XDSIdxref(DriverType = None): DriverInstance = DriverFactory.Driver(DriverType) class XDSIdxrefWrapper(DriverInstance.__class__, FrameProcessor): '''A wrapper for wrapping XDS in idxref mode.''' def __init__(self): # set up the object ancestors... DriverInstance.__class__.__init__(self) FrameProcessor.__init__(self) # now set myself up... self._parallel = Flags.get_parallel() if self._parallel <= 1: self.set_executable('xds') else: self.set_executable('xds_par') # generic bits self._data_range = (0, 0) self._spot_range = [] self._background_range = (0, 0) self._resolution_range = (0, 0) self._org = [0.0, 0.0] self._refined_origin = None self._refined_beam_vector = None self._refined_rotation_axis = None self._starting_angle = 0.0 self._starting_frame = 0 self._cell = None self._symm = 0 self._a_axis = None self._b_axis = None self._c_axis = None # options self._reversephi = False # results self._refined_beam = (0, 0) self._refined_distance = 0 self._indexing_solutions = { } self._indxr_input_lattice = None self._indxr_input_cell = None self._indxr_user_input_lattice = False self._indxr_lattice = None self._indxr_cell = None self._indxr_mosaic = None self._input_data_files = { } self._output_data_files = { } self._input_data_files_list = ['SPOT.XDS'] self._output_data_files_list = ['SPOT.XDS', 'XPARM.XDS'] self._index_tree_problem = False self._fraction_rmsd_rmsphi = None return # getter and setter for input / output data def set_starting_frame(self, starting_frame): self._starting_frame = starting_frame def set_starting_angle(self, starting_angle): self._starting_angle = starting_angle def set_indexer_input_lattice(self, lattice): self._indxr_input_lattice = lattice return def set_indexer_user_input_lattice(self, user): self._indxr_user_input_lattice = user return def set_indexer_input_cell(self, cell): if not type(cell) == type(()): raise RuntimeError, 'cell must be a 6-tuple de floats' if len(cell) != 6: raise RuntimeError, 'cell must be a 6-tuple de floats' self._indxr_input_cell = tuple(map(float, cell)) return def set_a_axis(self, a_axis): self._a_axis = a_axis return def set_b_axis(self, b_axis): self._b_axis = b_axis return def set_c_axis(self, c_axis): self._c_axis = c_axis return def set_input_data_file(self, name, data): self._input_data_files[name] = data return def get_output_data_file(self, name): return self._output_data_files[name] def get_refined_beam(self): return self._refined_beam def get_refined_distance(self): return self._refined_distance def get_indexing_solutions(self): return self._indexing_solutions def get_indexing_solution(self): return self._indxr_lattice, self._indxr_cell, self._indxr_mosaic def set_reversephi(self, reversephi = True): self._reversephi = reversephi return def get_index_tree_problem(self): return self._index_tree_problem def get_fraction_rmsd_rmsphi(self): return self._fraction_rmsd_rmsphi def _compare_cell(self, c_ref, c_test): '''Compare two sets of unit cell constants: if they differ by less than 5% / 5 degrees return True, else False. Now configured by xia2.settings.xds_cell_deviation in Phil input.''' if Phil.get_xia2_settings_xds_cell_deviation(): dev_l, dev_a = Phil.get_xia2_settings_xds_cell_deviation() else: dev_l = 0.05 dev_a = 5.0 for j in range(3): if math.fabs((c_test[j] - c_ref[j]) / c_ref[j]) > dev_l: return False for j in range(3, 6): if math.fabs(c_test[j] - c_ref[j]) > dev_a: return False return True # this needs setting up from setup_from_image in FrameProcessor def set_beam_centre(self, x, y): self._org = float(x), float(y) # this needs setting up (optionally) from refined results from # elsewhere def set_refined_origin(self, refined_origin): self._refined_origin = refined_origin return def get_refined_origin(self): return self._refined_origin def set_refined_beam_vector(self, refined_beam_vector): self._refined_beam_vector = refined_beam_vector return def get_refined_beam_vector(self): return self._refined_beam_vector def set_refined_rotation_axis(self, refined_rotation_axis): self._refined_rotation_axis = refined_rotation_axis return def get_refined_rotation_axis(self): return self._refined_rotation_axis def set_data_range(self, start, end): self._data_range = (start, end) def add_spot_range(self, start, end): self._spot_range.append((start, end)) def set_background_range(self, start, end): self._background_range = (start, end) def run(self, ignore_errors = False): '''Run idxref.''' image_header = self.get_header() # crank through the header dictionary and replace incorrect # information with updated values through the indexer # interface if available... # need to add distance, wavelength - that should be enough... if self.get_distance(): image_header['distance'] = self.get_distance() if self.get_wavelength(): image_header['wavelength'] = self.get_wavelength() if self.get_two_theta(): image_header['two_theta'] = self.get_two_theta() header = header_to_xds( image_header, reversephi = self._reversephi, refined_beam_vector = self._refined_beam_vector, refined_rotation_axis = self._refined_rotation_axis) xds_inp = open(os.path.join(self.get_working_directory(), 'XDS.INP'), 'w') # what are we doing? xds_inp.write('JOB=IDXREF\n') xds_inp.write('MAXIMUM_NUMBER_OF_PROCESSORS=%d\n' % \ self._parallel) # FIXME this needs to be calculated from the beam centre... if self._refined_origin: xds_inp.write('ORGX=%f ORGY=%f\n' % \ tuple(self._refined_origin)) else: xds_inp.write('ORGX=%f ORGY=%f\n' % \ tuple(self._org)) if self._starting_frame and self._starting_angle: xds_inp.write('STARTING_FRAME=%d\n' % \ self._starting_frame) xds_inp.write('STARTING_ANGLE=%f\n' % \ self._starting_angle) # FIXME this looks like a potential bug - what will # happen if the input lattice has not been set?? if self._indxr_input_cell: self._cell = self._indxr_input_cell if self._indxr_input_lattice: self._symm = lattice_to_spacegroup_number( self._indxr_input_lattice) if self._cell: xds_inp.write('SPACE_GROUP_NUMBER=%d\n' % self._symm) cell_format = '%6.2f %6.2f %6.2f %6.2f %6.2f %6.2f' xds_inp.write('UNIT_CELL_CONSTANTS=%s\n' % \ cell_format % self._cell) if self._a_axis: xds_inp.write('UNIT_CELL_A-AXIS=%.2f %.2f %.2f\n' % tuple(self._a_axis)) if self._b_axis: xds_inp.write('UNIT_CELL_B-AXIS=%.2f %.2f %.2f\n' % tuple(self._b_axis)) if self._c_axis: xds_inp.write('UNIT_CELL_C-AXIS=%.2f %.2f %.2f\n' % tuple(self._c_axis)) for record in header: xds_inp.write('%s\n' % record) name_template = os.path.join(self.get_directory(), self.get_template().replace('#', '?')) record = 'NAME_TEMPLATE_OF_DATA_FRAMES=%s\n' % \ name_template xds_inp.write(record) xds_inp.write('DATA_RANGE=%d %d\n' % self._data_range) for spot_range in self._spot_range: xds_inp.write('SPOT_RANGE=%d %d\n' % spot_range) xds_inp.write('BACKGROUND_RANGE=%d %d\n' % \ self._background_range) xds_inp.close() # copy the input file... shutil.copyfile(os.path.join(self.get_working_directory(), 'XDS.INP'), os.path.join(self.get_working_directory(), '%d_IDXREF.INP' % self.get_xpid())) # write the input data files... for file in self._input_data_files_list: open(os.path.join( self.get_working_directory(), file), 'wb').write( self._input_data_files[file]) self.start() self.close_wait() xds_check_version_supported(self.get_all_output()) if not ignore_errors: xds_check_error(self.get_all_output()) # copy the LP file shutil.copyfile(os.path.join(self.get_working_directory(), 'IDXREF.LP'), os.path.join(self.get_working_directory(), '%d_IDXREF.LP' % self.get_xpid())) # parse the output lp = open(os.path.join( self.get_working_directory(), 'IDXREF.LP'), 'r').readlines() self._fraction_rmsd_rmsphi = _parse_idxref_lp_quality(lp) self._idxref_data = _parse_idxref_lp(lp) if not self._idxref_data: raise RuntimeError, 'indexing failed' st = _parse_idxref_lp_subtree(lp) if 2 in st: if st[2] > st[1] / 10.0: Debug.write('Look closely at autoindexing solution!') self._index_tree_problem = True for j in sorted(st): Debug.write('%2d: %5d' % (j, st[j])) # print out some (perhaps dire) warnings about the beam centre # if there is really any ambiguity... origins = _parse_idxref_index_origin(lp) assert((0, 0, 0) in origins) quality_0 = origins[(0, 0, 0)][0] alternatives = [] for hkl in origins: if hkl == (0, 0, 0): continue if origins[hkl][0] < 4 * quality_0: quality, delta, beam_x, beam_y = origins[hkl] alternatives.append((hkl[0], hkl[1], hkl[2], quality, beam_x, beam_y)) if alternatives: Debug.write('Alternative indexing possible:') for alternative in alternatives: Debug.write('... %3d %3d %3d %4.1f %6.1f %6.1f' % \ alternative) for j in range(1, 45): if not self._idxref_data.has_key(j): continue data = self._idxref_data[j] lattice = data['lattice'] fit = data['fit'] cell = data['cell'] mosaic = data['mosaic'] reidx = data['reidx'] # only consider indexing solutions with goodness of fit < 40 # or any value (< 200) if we have been provided the # input unit cell... but # 2731 # FIXME the cell MUST be constrained externally (i.e. in # here, not by XDS) to correspond to the Bravais lattice # constraints # if we "know" the answer, well just go ahead with that if self._symm and self._cell and \ self._indxr_user_input_lattice: if self._compare_cell(self._cell, cell) and \ lattice_to_spacegroup_number(lattice) == self._symm: if self._indexing_solutions.has_key(lattice): if self._indexing_solutions[lattice][ 'goodness'] < fit: continue self._indexing_solutions[lattice] = { 'goodness':fit, 'cell':cell} else: if fit < 40.0 or (self._cell and fit < 200.0) \ or (self._symm and fit < 200.0): # bug 2417 - if we have an input lattice then we # don't want to include anything higher symmetry # in the results table... if self._symm: if lattice_to_spacegroup_number(lattice) \ > self._symm: Debug.write( 'Ignoring solution with lattice %s' % \ lattice) continue if self._indexing_solutions.has_key(lattice): if self._indexing_solutions[lattice][ 'goodness'] < fit: continue self._indexing_solutions[lattice] = { 'goodness':fit, 'cell':cell} # postprocess this list, to remove lattice solutions which are # lower symmetry but higher penalty than the putative correct # one, if self._symm is set... if self._symm: max_p = 2.0 * self._indexing_solutions[ s2l(self._symm)]['goodness'] to_remove = [] for lattice in self._indexing_solutions: if self._indexing_solutions[lattice]['goodness'] > max_p: to_remove.append(lattice) for lattice in to_remove: Debug.write('Ignoring solution with lattice %s' % \ lattice) del(self._indexing_solutions[lattice]) # get the highest symmetry "acceptable" solution list = [(k, self._indexing_solutions[k]['cell']) for k in \ self._indexing_solutions.keys()] # if there was a preassigned cell and symmetry return now # with everything done, else select the "top" solution and # reindex, resetting the input cell and symmetry. if self._cell: # select the solution which matches the input unit cell # actually after the changes above this should now be the # only solution in the table.. Debug.write( 'Target unit cell: %.2f %.2f %.2f %.2f %.2f %.2f' % \ self._cell) for l in list: if lattice_to_spacegroup_number(l[0]) == self._symm: # this should be the correct solution... # check the unit cell... cell = l[1] if self._compare_cell(self._cell, cell) \ or not Flags.get_fixed_628(): cell_str = '%.2f %.2f %.2f %.2f %.2f %.2f' % cell Debug.write( 'Chosen unit cell: %s' % cell_str) self._indxr_lattice = l[0] self._indxr_cell = l[1] self._indxr_mosaic = mosaic else: cell_str = '%.2f %.2f %.2f %.2f %.2f %.2f' % cell Debug.write( 'Ignoring unit cell: %s' % cell_str) else: # select the top solution as the input cell and reset the # "indexing done" flag sorted_list = SortLattices(list) self._symm = lattice_to_spacegroup_number(sorted_list[0][0]) self._cell = sorted_list[0][1] return False # get the refined distance &c. beam, distance = _parse_idxref_lp_distance_etc(lp) self._refined_beam = beam self._refined_distance = distance # gather the output files for file in self._output_data_files_list: self._output_data_files[file] = open(os.path.join( self.get_working_directory(), file), 'rb').read() return True return XDSIdxrefWrapper() if __name__ == '__main__': idxref = XDSIdxref() directory = os.path.join(os.environ['XIA2_ROOT'], 'Data', 'Test', 'Images') idxref.setup_from_image(os.path.join(directory, '12287_1_E1_001.img')) # FIXED 12/DEC/06 need to work out how this is related to the beam centre # from labelit... for file in ['SPOT.XDS']: idxref.set_input_data_file(file, open(file, 'rb').read()) idxref.set_beam_centre(1030, 1066) idxref.set_data_range(1, 1) idxref.set_background_range(1, 1) idxref.add_spot_range(1, 1) idxref.add_spot_range(90, 90) idxref.run()