def get_symms_from_xds_results(self):
if self.xdsdirs is not None:
xdsdirs = filter(lambda x: os.path.isfile(os.path.join(x, "GXPARM.XDS")), self.xdsdirs)
else:
xdsdirs = map(lambda x: x[0], filter(lambda x: "GXPARM.XDS" in x[2], os.walk(self.topdir)))
symms = []
print >>self.out, "Idx Dir Cell P1Cell"
idx = 0
for root in xdsdirs:
print >>self.out, "%.3d"%idx,
print >>self.out, os.path.relpath(root, self.topdir) if self.topdir is not None else root,
gxparm_xds = os.path.join(root, "GXPARM.XDS")
p1cell = correctlp.get_P1_cell(os.path.join(root, "CORRECT.LP"))
try:
xparm = XPARM(gxparm_xds)
except ValueError:
print >>self.out, "Invalid xparm format:", gxparm_xds
continue
xs = xparm.crystal_symmetry()
self.dirs.append(root)
self.p1cells.append(p1cell)
self.symms.append(xs)
print >>self.out, xs.space_group_info(), xs.unit_cell(), p1cell
idx += 1
assert len(self.dirs) == len(self.symms) == len(self.p1cells)
def get_symms_from_xds_results(self):
if self.xdsdirs is not None:
xdsdirs = filter(
lambda x: os.path.isfile(os.path.join(x, "GXPARM.XDS")),
self.xdsdirs)
else:
xdsdirs = map(
lambda x: x[0],
filter(lambda x: "GXPARM.XDS" in x[2], os.walk(self.topdir)))
symms = []
print >> self.out, "Idx Dir Cell P1Cell"
idx = 0
for root in xdsdirs:
print >> self.out, "%.3d" % idx,
print >> self.out, os.path.relpath(
root, self.topdir) if self.topdir is not None else root,
gxparm_xds = os.path.join(root, "GXPARM.XDS")
p1cell = correctlp.get_P1_cell(os.path.join(root, "CORRECT.LP"),
force_obtuse_angle=True)
try:
xparm = XPARM(gxparm_xds)
except ValueError:
print >> self.out, "Invalid xparm format:", gxparm_xds
continue
xs = xparm.crystal_symmetry()
self.dirs.append(root)
self.p1cells.append(p1cell)
self.symms.append(xs)
print >> self.out, xs.space_group_info(), xs.unit_cell(), p1cell
idx += 1
assert len(self.dirs) == len(self.symms) == len(self.p1cells)
