diff --git a/diffpy/pdfmorph/pdfmorphapp.py b/diffpy/pdfmorph/pdfmorphapp.py index ac211ea7..371a22b4 100755 --- a/diffpy/pdfmorph/pdfmorphapp.py +++ b/diffpy/pdfmorph/pdfmorphapp.py @@ -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 @@ -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()) @@ -305,9 +311,16 @@ 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) @@ -315,6 +328,7 @@ def main(): 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