def get_p1cell_and_symm(self, xdsdir):
dials_hkl = os.path.join(xdsdir, "DIALS.HKL")
xac_file = util.return_first_found_file(
("XDS_ASCII.HKL", "XDS_ASCII.HKL.org", "XDS_ASCII_fullres.HKL.org",
"XDS_ASCII_fullres.HKL", "XDS_ASCII.HKL_noscale.org",
"XDS_ASCII.HKL_noscale"),
wd=xdsdir)
p1cell, xs = None, None
if xac_file:
correct_lp = util.return_first_found_file(
("CORRECT.LP_noscale", "CORRECT.LP"), wd=xdsdir)
if not correct_lp:
print "CORRECT.LP not found in %s" % xdsdir
return None, None
p1cell = correctlp.get_P1_cell(correct_lp, force_obtuse_angle=True)
try:
xac = XDS_ASCII(xac_file, read_data=False)
except:
print "Invalid XDS_ASCII format:", xac_file
return None, None
xs = xac.symm
elif os.path.isfile(dials_hkl): # DIALS
xs = run_dials_auto.get_most_possible_symmetry(xdsdir)
if xs is None:
print "Cannot get crystal symmetry:", xdsdir
return None, None
p1cell = list(xs.niggli_cell().unit_cell().parameters())
# force obtuse angle
tmp = map(lambda x: (x[0] + 3, abs(90. - x[1])),
enumerate(
p1cell[3:])) # Index and difference from 90 deg
tmp.sort(key=lambda x: x[1], reverse=True)
if p1cell[tmp[0][0]] < 90:
tmp = map(lambda x: (x[0] + 3, 90. - x[1]),
enumerate(p1cell[3:])) # Index and 90-val.
tmp.sort(key=lambda x: x[1], reverse=True)
for i, v in tmp[:2]:
p1cell[i] = 180. - p1cell[i]
p1cell = uctbx.unit_cell(p1cell)
return p1cell, xs
def reindex_with_specified_symm(topdir, reference_symm, dirs, out):
print >>out
print >>out, "Re-index to specified symmetry:"
reference_symm.show_summary(out, " ")
print >>out
print >>out
cells = {} # cell and file
sgnum_laue = reference_symm.space_group().build_derived_reflection_intensity_group(False).type().number()
for wd in dirs:
print >>out, "%s:" % os.path.relpath(wd, topdir),
# Find appropriate data
xac_file = util.return_first_found_file(("XDS_ASCII.HKL_noscale.org", "XDS_ASCII.HKL_noscale",
"XDS_ASCII_fullres.HKL.org", "XDS_ASCII_fullres.HKL",
"XDS_ASCII.HKL.org", "XDS_ASCII.HKL"),
wd=wd)
if xac_file is None:
print >>out, "Can't find XDS_ASCII file in %s" % wd
continue
if xac_file.endswith(".org"): xac_file_org, xac_file = xac_file, xac_file[:-4]
else: xac_file_org = xac_file+".org"
if not os.path.isfile(xac_file_org):
os.rename(xac_file, xac_file_org)
xac = XDS_ASCII(xac_file_org, read_data=False)
print >>out, "%s %s (%s)" % (os.path.basename(xac_file), xac.symm.space_group_info(),
",".join(map(lambda x: "%.2f"%x, xac.symm.unit_cell().parameters())))
if xac.symm.reflection_intensity_symmetry(False).space_group_info().type().number() == sgnum_laue:
if xac.symm.unit_cell().is_similar_to(reference_symm.unit_cell(), 0.1, 10):
print >>out, " Already scaled with specified symmetry"
os.rename(xac_file_org, xac_file) # rename back
cells[wd] = (numpy.array(xac.symm.unit_cell().parameters()), xac_file)
continue
cosets = reindex.reindexing_operators(reference_symm, xac.symm, 0.2, 20)
if len(cosets.combined_cb_ops())==0:
print >>out, "Can't find operator:"
xac.symm.show_summary(out, " ")
reference_symm.show_summary(out, " ")
continue
newcell = xac.write_reindexed(op=cosets.combined_cb_ops()[0],
space_group=reference_symm.space_group(),
hklout=xac_file)
cells[wd] = (numpy.array(newcell.parameters()), xac_file)
newcell = " ".join(map(lambda x: "%.3f"%x, newcell.parameters()))
print >>out, " Reindexed to transformed cell: %s with %s" % (newcell, cosets.combined_cb_ops()[0].as_hkl())
return cells
def reindex_with_specified_symm_worker(wd,
wdr,
topdir,
log_out,
reference_symm,
sgnum_laue,
prep_dials_files=False):
"""
wd: directory where XDS file exists
wdr: wd to return; a directory where transformed file should be saved.
If wd!=wdr, files in wd/ are unchanged during procedure. Multiprocessing is unsafe when wd==wdr.
"""
out = StringIO()
print >> out, "%s:" % os.path.relpath(wd, topdir),
# Find appropriate data
xac_file = util.return_first_found_file(
("XDS_ASCII.HKL_noscale.org", "XDS_ASCII.HKL_noscale",
"XDS_ASCII_fullres.HKL.org", "XDS_ASCII_fullres.HKL",
"XDS_ASCII.HKL.org", "XDS_ASCII.HKL", "DIALS.HKL.org", "DIALS.HKL"),
wd=wd)
if xac_file is None:
print >> out, "Can't find XDS_ASCII file in %s" % wd
log_out.write(out.getvalue())
log_out.flush()
return (wdr, None)
if xac_file.endswith(".org"): xac_file_out = xac_file[:-4]
else: xac_file_out = xac_file
xac = XDS_ASCII(xac_file, read_data=False)
print >> out, "%s %s (%s)" % (os.path.basename(xac_file),
xac.symm.space_group_info(), ",".join(
map(lambda x: "%.2f" % x,
xac.symm.unit_cell().parameters())))
if xac.symm.reflection_intensity_symmetry(
False).space_group_info().type().number() == sgnum_laue:
if xac.symm.unit_cell().is_similar_to(
reference_symm.unit_cell(), 0.1,
10): # XXX Check unit cell consistency!!
print >> out, " Already scaled with specified symmetry"
log_out.write(out.getvalue())
log_out.flush()
if wd != wdr: shutil.copy2(xac_file, wdr)
if prep_dials_files and "DIALS.HKL" not in xac_file:
prepare_dials_files(wd, out, moveto=wdr)
return (wdr, (numpy.array(xac.symm.unit_cell().parameters()),
os.path.join(wdr, os.path.basename(xac_file))))
cosets = reindex.reindexing_operators(reference_symm, xac.symm, 0.2,
20) # XXX ISN'T THIS TOO LARGE?
if len(cosets.combined_cb_ops()) == 0:
print >> out, "Can't find operator:"
xac.symm.show_summary(out, " ")
reference_symm.show_summary(out, " ")
log_out.write(out.getvalue())
log_out.flush()
return (wdr, None)
if wd == wdr:
dest = tempfile.mkdtemp(prefix="multiprep", dir=wd)
else:
dest = wdr
hklout = os.path.join(dest, os.path.basename(xac_file_out))
newcell = xac.write_reindexed(op=cosets.combined_cb_ops()[0],
space_group=reference_symm.space_group(),
hklout=hklout)
if "DIALS.HKL" in os.path.basename(xac_file):
outstr = 'output.experiments="%sreindexed_experiments.json" ' % os.path.join(
dest, "")
outstr += 'output.reflections="%sreindexed_reflections.pickle" ' % os.path.join(
dest, "")
for f in ("experiments.json", "indexed.pickle"):
if not os.path.isfile(os.path.join(os.path.dirname(xac_file), f)):
continue
util.call(
'dials.reindex %s change_of_basis_op=%s space_group="%s" %s' %
(f, cosets.combined_cb_ops()[0].as_abc(),
reference_symm.space_group_info(), outstr),
wdir=os.path.dirname(xac_file))
elif prep_dials_files:
prepare_dials_files(wd,
out,
space_group=reference_symm.space_group(),
reindex_op=cosets.combined_cb_ops()[0],
moveto=dest)
newcell_str = " ".join(map(lambda x: "%.3f" % x, newcell.parameters()))
print >> out, " Reindexed to transformed cell: %s with %s" % (
newcell_str, cosets.combined_cb_ops()[0].as_hkl())
log_out.write(out.getvalue())
log_out.flush()
if wd == wdr:
for f in glob.glob(os.path.join(dest, "*")):
f_in_wd = os.path.join(wd, os.path.basename(f))
if os.path.exists(f_in_wd) and not os.path.exists(f_in_wd +
".org"):
os.rename(f_in_wd, f_in_wd + ".org")
os.rename(f, f_in_wd)
shutil.rmtree(dest)
ret = (numpy.array(newcell.parameters()),
os.path.join(wd, os.path.basename(xac_file_out)))
else:
ret = (numpy.array(newcell.parameters()), hklout)
return (wdr, ret)
def rescale_with_specified_symm_worker(sym_wd_wdr,
topdir,
log_out,
reference_symm,
sgnum,
sgnum_laue,
prep_dials_files=False):
# XXX Unsafe if multiple processes run this function for the same target directory at the same time
sym, wd, wdr = sym_wd_wdr
out = StringIO()
print >> out, os.path.relpath(wd, topdir),
# Find appropriate data # XXX not works for DIALS data!!
xac_file = util.return_first_found_file(
("XDS_ASCII.HKL_noscale.org", "XDS_ASCII.HKL_noscale",
"XDS_ASCII_fullres.HKL.org", "XDS_ASCII_fullres.HKL",
"XDS_ASCII.HKL.org", "XDS_ASCII.HKL"),
wd=wd)
if xac_file is None:
print >> out, "Can't find XDS_ASCII file in %s" % wd
log_out.write(out.getvalue())
log_out.flush()
return (wd, None)
xac = XDS_ASCII(xac_file, read_data=False)
print >> out, "%s %s (%s)" % (os.path.basename(xac_file),
xac.symm.space_group_info(), ",".join(
map(lambda x: "%.2f" % x,
xac.symm.unit_cell().parameters())))
if xac.symm.reflection_intensity_symmetry(
False).space_group_info().type().number() == sgnum_laue:
if xac.symm.unit_cell().is_similar_to(reference_symm.unit_cell(), 0.1,
10):
print >> out, " Already scaled with specified symmetry"
log_out.write(out.getvalue())
log_out.flush()
if wd != wdr: shutil.copy2(xac_file, wdr)
if prep_dials_files: prepare_dials_files(wd, out, moveto=wdr)
return (wdr, (numpy.array(xac.symm.unit_cell().parameters()),
os.path.join(wdr, os.path.basename(xac_file))))
xdsinp = os.path.join(wd, "XDS.INP")
cosets = reindex.reindexing_operators(reference_symm, xac.symm, 0.2, 20)
if len(cosets.combined_cb_ops()) == 0:
print >> out, "Can't find operator:"
sym.show_summary(out, " ")
reference_symm.show_summary(out, " ")
log_out.write(out.getvalue())
log_out.flush()
return (wdr, None)
newcell = reference_symm.space_group().average_unit_cell(
xac.symm.change_basis(cosets.combined_cb_ops()[0]).unit_cell())
newcell = " ".join(map(lambda x: "%.3f" % x, newcell.parameters()))
print >> out, "Scaling with transformed cell:", newcell
#for f in xds_files.generated_by_CORRECT:
# util.rotate_file(os.path.join(wd, f))
bk_prefix = make_backup(xds_files.generated_by_CORRECT,
wdir=wd,
quiet=True)
modify_xdsinp(
xdsinp,
inp_params=[
("JOB", "CORRECT"),
("SPACE_GROUP_NUMBER", "%d" % sgnum),
("UNIT_CELL_CONSTANTS", newcell),
("INCLUDE_RESOLUTION_RANGE", "50 0"),
("CORRECTIONS", ""),
("NBATCH", "1"),
("MINIMUM_I/SIGMA", None), # use default
("REFINE(CORRECT)", None), # use default
])
run_xds(wd)
for f in ("XDS.INP", "CORRECT.LP", "XDS_ASCII.HKL", "GXPARM.XDS"):
if os.path.exists(os.path.join(wd, f)):
shutil.copyfile(os.path.join(wd, f),
os.path.join(wdr, f + "_rescale"))
revert_files(xds_files.generated_by_CORRECT,
bk_prefix,
wdir=wd,
quiet=True)
new_xac = os.path.join(wdr, "XDS_ASCII.HKL_rescale")
if prep_dials_files:
prepare_dials_files(wd,
out,
space_group=reference_symm.space_group(),
reindex_op=cosets.combined_cb_ops()[0],
moveto=wdr)
ret = None
if os.path.isfile(new_xac):
ret = (XDS_ASCII(new_xac,
read_data=False).symm.unit_cell().parameters(),
new_xac)
print >> out, " OK:", ret[0]
else:
print >> out, "Error: rescaling failed (Can't find XDS_ASCII.HKL)"
return (wd, ret)
def rescale_with_specified_symm(topdir,
dirs,
symms,
out,
sgnum=None,
reference_symm=None):
assert (sgnum, reference_symm).count(None) == 1
if sgnum is not None:
sgnum_laue = sgtbx.space_group_info(sgnum).group(
).build_derived_reflection_intensity_group(False).type().number()
matches = filter(
lambda x: x.reflection_intensity_symmetry(False).space_group_info(
).type().number() == sgnum_laue, symms)
matched_cells = numpy.array(
map(lambda x: x.unit_cell().parameters(), matches))
median_cell = map(lambda x: numpy.median(matched_cells[:, x]),
xrange(6))
reference_symm = crystal.symmetry(median_cell, sgnum)
else:
sgnum = reference_symm.space_group_info().type().number()
sgnum_laue = reference_symm.space_group(
).build_derived_reflection_intensity_group(False).type().number()
print >> out
print >> out, "Re-scaling with specified symmetry:", reference_symm.space_group_info(
).symbol_and_number()
print >> out, " reference cell:", reference_symm.unit_cell()
print >> out
print >> out
cells = {} # cell and file
for sym, wd in zip(symms, dirs):
print >> out, os.path.relpath(wd, topdir),
# Find appropriate data
xac_file = util.return_first_found_file(
("XDS_ASCII.HKL_noscale.org", "XDS_ASCII.HKL_noscale",
"XDS_ASCII_fullres.HKL.org", "XDS_ASCII_fullres.HKL",
"XDS_ASCII.HKL.org", "XDS_ASCII.HKL"),
wd=wd)
if xac_file is None:
print >> out, "Can't find XDS_ASCII file in %s" % wd
continue
xac = XDS_ASCII(xac_file, read_data=False)
print >> out, "%s %s (%s)" % (
os.path.basename(xac_file), xac.symm.space_group_info(), ",".join(
map(lambda x: "%.2f" % x,
xac.symm.unit_cell().parameters())))
if xac.symm.reflection_intensity_symmetry(
False).space_group_info().type().number() == sgnum_laue:
if xac.symm.unit_cell().is_similar_to(reference_symm.unit_cell(),
0.1, 10):
print >> out, " Already scaled with specified symmetry"
cells[wd] = (numpy.array(xac.symm.unit_cell().parameters()),
xac_file)
continue
xdsinp = os.path.join(wd, "XDS.INP")
cosets = reindex.reindexing_operators(reference_symm, xac.symm, 0.2,
20)
if len(cosets.combined_cb_ops()) == 0:
print >> out, "Can't find operator:"
sym.show_summary(out, " ")
reference_symm.show_summary(out, " ")
continue
newcell = reference_symm.space_group().average_unit_cell(
xac.symm.change_basis(cosets.combined_cb_ops()[0]).unit_cell())
newcell = " ".join(map(lambda x: "%.3f" % x, newcell.parameters()))
print >> out, "Scaling with transformed cell:", newcell
#for f in xds_files.generated_by_CORRECT:
# util.rotate_file(os.path.join(wd, f))
bk_prefix = make_backup(xds_files.generated_by_CORRECT,
wdir=wd,
quiet=True)
modify_xdsinp(
xdsinp,
inp_params=[
("JOB", "CORRECT"),
("SPACE_GROUP_NUMBER", "%d" % sgnum),
("UNIT_CELL_CONSTANTS", newcell),
("INCLUDE_RESOLUTION_RANGE", "50 0"),
("CORRECTIONS", ""),
("NBATCH", "1"),
("MINIMUM_I/SIGMA", None), # use default
("REFINE(CORRECT)", None), # use default
])
run_xds(wd)
for f in ("XDS.INP", "CORRECT.LP", "XDS_ASCII.HKL", "GXPARM.XDS"):
if os.path.exists(os.path.join(wd, f)):
shutil.copyfile(os.path.join(wd, f),
os.path.join(wd, f + "_rescale"))
revert_files(xds_files.generated_by_CORRECT,
bk_prefix,
wdir=wd,
quiet=True)
new_xac = os.path.join(wd, "XDS_ASCII.HKL_rescale")
new_gxparm = os.path.join(wd, "GXPARM.XDS_rescale")
if os.path.isfile(new_xac) and os.path.isfile(new_gxparm):
cells[wd] = (XPARM(new_gxparm).unit_cell, new_xac)
print "OK:", cells[wd][0]
else:
print >> out, "Error: rescaling failed (Can't find XDS_ASCII.HKL)"
continue
return cells, reference_symm
def reindex_with_specified_symm(topdir, reference_symm, dirs, out):
print >> out
print >> out, "Re-index to specified symmetry:"
reference_symm.show_summary(out, " ")
print >> out
print >> out
cells = {} # cell and file
sgnum_laue = reference_symm.space_group(
).build_derived_reflection_intensity_group(False).type().number()
for wd in dirs:
print >> out, "%s:" % os.path.relpath(wd, topdir),
# Find appropriate data
xac_file = util.return_first_found_file(
("XDS_ASCII.HKL_noscale.org", "XDS_ASCII.HKL_noscale",
"XDS_ASCII_fullres.HKL.org", "XDS_ASCII_fullres.HKL",
"XDS_ASCII.HKL.org", "XDS_ASCII.HKL"),
wd=wd)
if xac_file is None:
print >> out, "Can't find XDS_ASCII file in %s" % wd
continue
if xac_file.endswith(".org"):
xac_file_org, xac_file = xac_file, xac_file[:-4]
else:
xac_file_org = xac_file + ".org"
if not os.path.isfile(xac_file_org):
os.rename(xac_file, xac_file_org)
xac = XDS_ASCII(xac_file_org, read_data=False)
print >> out, "%s %s (%s)" % (
os.path.basename(xac_file), xac.symm.space_group_info(), ",".join(
map(lambda x: "%.2f" % x,
xac.symm.unit_cell().parameters())))
if xac.symm.reflection_intensity_symmetry(
False).space_group_info().type().number() == sgnum_laue:
if xac.symm.unit_cell().is_similar_to(reference_symm.unit_cell(),
0.1, 10):
print >> out, " Already scaled with specified symmetry"
os.rename(xac_file_org, xac_file) # rename back
cells[wd] = (numpy.array(xac.symm.unit_cell().parameters()),
xac_file)
continue
cosets = reindex.reindexing_operators(reference_symm, xac.symm, 0.2,
20)
if len(cosets.combined_cb_ops()) == 0:
print >> out, "Can't find operator:"
xac.symm.show_summary(out, " ")
reference_symm.show_summary(out, " ")
continue
newcell = xac.write_reindexed(op=cosets.combined_cb_ops()[0],
space_group=reference_symm.space_group(),
hklout=xac_file)
cells[wd] = (numpy.array(newcell.parameters()), xac_file)
newcell = " ".join(map(lambda x: "%.3f" % x, newcell.parameters()))
print >> out, " Reindexed to transformed cell: %s with %s" % (
newcell, cosets.combined_cb_ops()[0].as_hkl())
return cells
def rescale_with_specified_symm(topdir, dirs, symms, out, sgnum=None, reference_symm=None):
assert (sgnum, reference_symm).count(None) == 1
if sgnum is not None:
sgnum_laue = sgtbx.space_group_info(sgnum).group().build_derived_reflection_intensity_group(False).type().number()
matches = filter(lambda x:x.reflection_intensity_symmetry(False).space_group_info().type().number()==sgnum_laue, symms)
matched_cells = numpy.array(map(lambda x: x.unit_cell().parameters(), matches))
median_cell = map(lambda x: numpy.median(matched_cells[:,x]), xrange(6))
reference_symm = crystal.symmetry(median_cell, sgnum)
else:
sgnum = reference_symm.space_group_info().type().number()
sgnum_laue = reference_symm.space_group().build_derived_reflection_intensity_group(False).type().number()
print >>out
print >>out, "Re-scaling with specified symmetry:", reference_symm.space_group_info().symbol_and_number()
print >>out, " reference cell:", reference_symm.unit_cell()
print >>out
print >>out
cells = {} # cell and file
for sym, wd in zip(symms, dirs):
print >>out, os.path.relpath(wd, topdir),
# Find appropriate data
xac_file = util.return_first_found_file(("XDS_ASCII.HKL_noscale.org", "XDS_ASCII.HKL_noscale",
"XDS_ASCII_fullres.HKL.org", "XDS_ASCII_fullres.HKL",
"XDS_ASCII.HKL.org", "XDS_ASCII.HKL"),
wd=wd)
if xac_file is None:
print >>out, "Can't find XDS_ASCII file in %s" % wd
continue
xac = XDS_ASCII(xac_file, read_data=False)
print >>out, "%s %s (%s)" % (os.path.basename(xac_file), xac.symm.space_group_info(),
",".join(map(lambda x: "%.2f"%x, xac.symm.unit_cell().parameters())))
if xac.symm.reflection_intensity_symmetry(False).space_group_info().type().number() == sgnum_laue:
if xac.symm.unit_cell().is_similar_to(reference_symm.unit_cell(), 0.1, 10):
print >>out, " Already scaled with specified symmetry"
cells[wd] = (numpy.array(xac.symm.unit_cell().parameters()), xac_file)
continue
xdsinp = os.path.join(wd, "XDS.INP")
cosets = reindex.reindexing_operators(reference_symm, xac.symm, 0.2, 20)
if len(cosets.combined_cb_ops())==0:
print >>out, "Can't find operator:"
sym.show_summary(out, " ")
reference_symm.show_summary(out, " ")
continue
newcell = reference_symm.space_group().average_unit_cell(xac.symm.change_basis(cosets.combined_cb_ops()[0]).unit_cell())
newcell = " ".join(map(lambda x: "%.3f"%x, newcell.parameters()))
print >>out, "Scaling with transformed cell:", newcell
#for f in xds_files.generated_by_CORRECT:
# util.rotate_file(os.path.join(wd, f))
bk_prefix = make_backup(xds_files.generated_by_CORRECT, wdir=wd, quiet=True)
modify_xdsinp(xdsinp, inp_params=[("JOB", "CORRECT"),
("SPACE_GROUP_NUMBER", "%d"%sgnum),
("UNIT_CELL_CONSTANTS", newcell),
("INCLUDE_RESOLUTION_RANGE", "50 0"),
("CORRECTIONS", ""),
("NBATCH", "1"),
("MINIMUM_I/SIGMA", None), # use default
("REFINE(CORRECT)", None), # use default
])
run_xds(wd)
for f in ("XDS.INP", "CORRECT.LP", "XDS_ASCII.HKL", "GXPARM.XDS"):
if os.path.exists(os.path.join(wd, f)):
shutil.copyfile(os.path.join(wd, f), os.path.join(wd, f+"_rescale"))
revert_files(xds_files.generated_by_CORRECT, bk_prefix, wdir=wd, quiet=True)
new_xac = os.path.join(wd, "XDS_ASCII.HKL_rescale")
new_gxparm = os.path.join(wd, "GXPARM.XDS_rescale")
if os.path.isfile(new_xac) and os.path.isfile(new_gxparm):
cells[wd] = (XPARM(new_gxparm).unit_cell, new_xac)
print "OK:", cells[wd][0]
else:
print >>out, "Error: rescaling failed (Can't find XDS_ASCII.HKL)"
continue
return cells, reference_symm
