def main():
if len(sys.argv) < 2:
print >> sys.stderr, "scriptfile not specified."
sys.exit(2)
elif not os.path.isfile(sys.argv[1]):
print >> sys.stderr, "Cannot read %r" % sys.argv[1]
sys.exit(2)
scriptfile = sys.argv[1]
scriptbase = os.path.basename(scriptfile)
del sys.argv[1]
box = PdfFitSandbox()
try:
box.loadscript(scriptfile)
except:
exc_type, exc_value, exc_tb = sys.exc_info()
import traceback
for filename, lineno, fnc, line in traceback.extract_tb(exc_tb):
if os.path.basename(filename) != scriptbase:
continue
print >> sys.stderr, "%s:%i:%s" % (scriptfile, lineno, line)
print >> sys.stderr, exc_value
sys.exit(1)
# make sure reading from stderr will not hang, see
# http://www.python.org/doc/current/lib/popen2-flow-control.html
os.close(sys.stderr.fileno())
# all is ready, dump it
sys.stdout.write( safeCPickleDumps(box.allfits()) )
return
def save(self, z, subpath):
"""Save data to a zipped project file.
z -- zipped project file
subpath -- path to its own storage within project file
"""
from diffpy.pdfgui.utils import safeCPickleDumps
# write raw data
z.writestr(subpath + 'obs', self.writeObsStr())
content = {}
for item in FitDataSet.persistentItems:
content[item] = getattr(self, item, None)
bytes = safeCPickleDumps(content)
z.writestr(subpath+'calc', bytes)
# make a picklable dictionary of constraints
if self.constraints:
bytes = safeCPickleDumps(self.constraints)
z.writestr(subpath + 'constraints', bytes)
return
def save(self, z, subpath):
"""Save data to a zipped project file.
z -- zipped project file
subpath -- path to its own storage within project file
"""
from diffpy.pdfgui.utils import safeCPickleDumps
# write raw data
z.writestr(subpath + 'obs', self.writeObsStr())
content = {}
for item in FitDataSet.persistentItems:
content[item] = getattr(self, item, None)
bytes = safeCPickleDumps(content)
z.writestr(subpath + 'calc', bytes)
# make a picklable dictionary of constraints
if self.constraints:
bytes = safeCPickleDumps(self.constraints)
z.writestr(subpath + 'constraints', bytes)
return
def save(self, z, subpath):
"""Save structure to a zipped project file.
z -- zipped project file
subpath -- path to its own storage within project file
"""
from diffpy.pdfgui.utils import safeCPickleDumps
z.writestr(subpath+'initial', self.initial.writeStr('pdffit'))
if self.refined:
z.writestr(subpath+'refined', self.refined.writeStr('pdffit'))
if self.constraints:
bytes = safeCPickleDumps(self.constraints)
z.writestr(subpath+'constraints', bytes)
z.writestr(subpath+'selected_pairs', self.selected_pairs)
# sgoffset
sgoffset = self.initial.pdffit.get('sgoffset', [0.0, 0.0, 0.0])
sgoffsetstr = "%g %g %g" % tuple(sgoffset)
z.writestr(subpath+'sgoffset', sgoffsetstr)
if self.custom_spacegroup:
bytes = safeCPickleDumps(self.custom_spacegroup)
z.writestr(subpath+'custom_spacegroup', bytes)
return
def save(self, z, subpath):
"""Save structure to a zipped project file.
z -- zipped project file
subpath -- path to its own storage within project file
"""
from diffpy.pdfgui.utils import safeCPickleDumps
z.writestr(subpath+'initial', self.initial.writeStr('pdffit'))
if self.refined:
z.writestr(subpath+'refined', self.refined.writeStr('pdffit'))
if self.constraints:
bytes = safeCPickleDumps(self.constraints)
z.writestr(subpath+'constraints', bytes)
z.writestr(subpath+'selected_pairs', self.selected_pairs)
# sgoffset
sgoffset = self.initial.pdffit.get('sgoffset', [0.0, 0.0, 0.0])
sgoffsetstr = "%g %g %g" % tuple(sgoffset)
z.writestr(subpath+'sgoffset', sgoffsetstr)
if self.custom_spacegroup:
bytes = safeCPickleDumps(self.custom_spacegroup)
z.writestr(subpath+'custom_spacegroup', bytes)
return
def save(self, z, subpath):
"""save data from a zipped project file
z -- zipped project file
subpath -- path to its own storage within project file
"""
from diffpy.pdfgui.utils import safeCPickleDumps
config = {
'rmin' : self.rmin,
'rstep' : self.rstep,
'rmax' : self.rmax,
'rlen' : self.rlen,
'rcalc' : self.rcalc,
'Gcalc' : self.Gcalc,
'stype' : self.stype,
'qmax' : self.qmax,
'qdamp' : self.qdamp,
'qbroad' : self.qbroad,
'dscale' : self.dscale,
}
z.writestr(subpath + 'config', safeCPickleDumps(config))
return
def save(self, z, subpath):
"""save data from a zipped project file
z -- zipped project file
subpath -- path to its own storage within project file
"""
from diffpy.pdfgui.utils import safeCPickleDumps
config = {
'rmin': self.rmin,
'rstep': self.rstep,
'rmax': self.rmax,
'rlen': self.rlen,
'rcalc': self.rcalc,
'Gcalc': self.Gcalc,
'stype': self.stype,
'qmax': self.qmax,
'qdamp': self.qdamp,
'qbroad': self.qbroad,
'dscale': self.dscale,
}
z.writestr(subpath + 'config', safeCPickleDumps(config))
return
def save(self, z, subpath):
"""save data from a zipped project file
z -- zipped project file
subpath -- path to its own storage within project file
"""
from diffpy.pdfgui.utils import safeCPickleDumps
config = {
"rmin": self.rmin,
"rstep": self.rstep,
"rmax": self.rmax,
"rlen": self.rlen,
"rcalc": self.rcalc,
"Gcalc": self.Gcalc,
"stype": self.stype,
"qmax": self.qmax,
"qdamp": self.qdamp,
"qbroad": self.qbroad,
"dscale": self.dscale,
}
z.writestr(subpath + "config", safeCPickleDumps(config))
return
