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Added input morph parameters to the output #68

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Merged
sbillinge merged 3 commits into from
Mar 13, 2023
Merged

Added input morph parameters to the output #68

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3e5dfe4
Added input morph parameters to the output [WIP]
chloeann95 Mar 13, 2023
49ec4b7
added some fixed
chloeann95 Mar 13, 2023
f4268d9
added # to printed data for formatting
chloeann95 Mar 13, 2023
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16 changes: 15 additions & 1 deletion diffpy/pdfmorph/pdfmorphapp.py
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Original file line number Diff line number Diff line change
Expand Up @@ -199,6 +199,9 @@ def main():
xref, yref = getPDFFromFile(pargs[1])

# Get configuration values
scale_in = 'None'
stretch_in = 'None'
smear_in = 'None'
config = {}
config["rmin"] = opts.rmin
config["rmax"] = opts.rmax
Expand All @@ -215,16 +218,19 @@ def main():

## Scale
if opts.scale is not None:
scale_in = opts.scale
chain.append(morphs.MorphScale())
config["scale"] = opts.scale
refpars.append("scale")
## Stretch
if opts.stretch is not None:
stretch_in = opts.stretch
chain.append(morphs.MorphStretch())
config["stretch"] = opts.stretch
refpars.append("stretch")
## Smear
if opts.smear is not None:
smear_in = opts.smear
chain.append(morphs.MorphXtalPDFtoRDF())
chain.append(morphs.MorphSmear())
chain.append(morphs.MorphXtalRDFtoPDF())
Expand Down Expand Up @@ -305,16 +311,24 @@ def main():
chain[0] = morphs.Morph()
chain(xobj, yobj, xref, yref)

morphs_in = "\n# Input morphing parameters:"
morphs_in += f"\n# scale = {scale_in}"
morphs_in += f"\n# stretch = {stretch_in}"
morphs_in += f"\n# smear = {smear_in}"
print(morphs_in)

items = list(config.items())
items.sort()
output = "\n".join("# %s = %f" % i for i in items)
output = "\n# Optimized morphing parameters:\n"
output += "\n".join("# %s = %f" % i for i in items)
output += "\n# Rw = %f" % rw
output += "\n# Pearson = %f" % pcc
print(output)
if opts.savefile is not None:
header = "# PDF created by pdfmorph\n"
header += "# from %s\n" % os.path.abspath(pargs[0])

header += morphs_in
header += output
if opts.savefile == "-":
outfile = sys.stdout
Expand Down