Merge branch 'ver_0_3_1' into 'master' (408e6192) · Commits · Heller, William T. / sas_temper

README.md

+1 −1

Original line number	Diff line number	Diff line
		@@ -38,6 +38,6 @@ sas-temper test_sphere_nz.yaml

		Note the use of the dash in the executable script name, rather than an underscore.

		A portion of this research was sponsored by the Laboratory Directed Research
		Research sponsored by the Laboratory Directed Research
		and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle,
		LLC, for the U. S. Department of Energy.
		No newline at end of file

sas_temper/output.py

+17 −17

Original line number	Diff line number	Diff line
		@@ -44,20 +44,20 @@ def outputSingleRes(conf, d, m, mnum, res):
		if p.polydispersity is None:
		if p.kind not in ["fixed"]:
		if p.kind in ["integer"]:
		buff = "# "+str(p.name)+ " = %6d +/- %6.6f\n" %(p.val, p.unc)
		buff = "# "+str(p.name)+ " = %6d +/- %6.6e\n" %(p.val, p.unc)
		else:
		buff = "# "+str(p.name)+ " = %6.6f +/- %6.6f\n" %(p.val, p.unc)
		buff = "# "+str(p.name)+ " = %6.6e +/- %6.6e\n" %(p.val, p.unc)
		else:
		buff = "# "+str(p.name)+ " = %6.6f; fixed\n" %(p.val)
		buff = "# "+str(p.name)+ " = %6.6e; fixed\n" %(p.val)
		else:
		if p.kind not in ["fixed"]:
		if p.kind in ["integer"]:
		buff = "# "+str(p.name)+ " = %6d +/- %6.6f, polydispersity %s = %6.6f +/- %6.6f\n" %(p.val, p.unc, str(p.polydispersity.kind), p.polydispersity.val, p.polydispersity.unc)
		buff = "# "+str(p.name)+ " = %6d +/- %6.6e, polydispersity %s = %6.6e +/- %6.6e\n" %(p.val, p.unc, str(p.polydispersity.kind), p.polydispersity.val, p.polydispersity.unc)
		else:
		buff = "# "+str(p.name)+ " = %6.6f +/- %6.6f, polydispersity %s = %6.6f +/- %6.6f\n" %(p.val, p.unc, str(p.polydispersity.kind), p.polydispersity.val, p.polydispersity.unc)
		buff = "# "+str(p.name)+ " = %6.6e +/- %6.6e, polydispersity %s = %6.6e +/- %6.6e\n" %(p.val, p.unc, str(p.polydispersity.kind), p.polydispersity.val, p.polydispersity.unc)
		else:
		# the polydispersity parameter cannot be "fixed" at present
		buff = "# "+str(p.name)+ " = %6.6f; fixed, polydispersity %s = %6.6f +/- %6.6f\n" %(p.val, str(p.polydispersity.kind), p.polydispersity.val, p.polydispersity.unc)
		buff = "# "+str(p.name)+ " = %6.6e; fixed, polydispersity %s = %6.6e +/- %6.6e\n" %(p.val, str(p.polydispersity.kind), p.polydispersity.val, p.polydispersity.unc)
		f.write(buff)

		# in case this was coupled
		@@ -73,20 +73,20 @@ def outputSingleRes(conf, d, m, mnum, res):
		if sqp.polydispersity is None:
		if sqp.kind not in ["fixed"]:
		if sqp.kind in ["integer"]:
		buff = "# " + str(sqp.name) + " = %6d +/- %6.6f \n" %(sqp.val, sqp.unc)
		buff = "# " + str(sqp.name) + " = %6d +/- %6.6e \n" %(sqp.val, sqp.unc)
		else:
		buff = "# " + str(sqp.name) + " = %6.6f +/- %6.6f \n" %(sqp.val, sqp.unc)
		buff = "# " + str(sqp.name) + " = %6.6e +/- %6.6e \n" %(sqp.val, sqp.unc)
		else:
		buff = "# " + str(sqp.name) + " = %6.6f; fixed \n" %(sqp.val)
		buff = "# " + str(sqp.name) + " = %6.6e; fixed \n" %(sqp.val)
		else:
		if sqp.kind not in ["fixed"]:
		if sqp.kind in ["integer"]:
		buff = "# " + str(sqp.name) + " = %6d +/- %6.6f, polydispersity %s = %6.6f +/- %6.6f\n" %(sqp.val, sqp.unc, str(sqp.polydispersity.kind), sqp.polydispersity.val, sqp.polydispersity.unc)
		buff = "# " + str(sqp.name) + " = %6d +/- %6.6e, polydispersity %s = %6.6e +/- %6.6e\n" %(sqp.val, sqp.unc, str(sqp.polydispersity.kind), sqp.polydispersity.val, sqp.polydispersity.unc)
		else:
		buff = "# " + str(sqp.name) + " = %6.6f +/- %6.6f, polydispersity %s = %6.6f +/- %6.6f\n" %(sqp.val, sqp.unc, str(sqp.polydispersity.kind), sqp.polydispersity.val, sqp.polydispersity.unc)
		buff = "# " + str(sqp.name) + " = %6.6e +/- %6.6e, polydispersity %s = %6.6e +/- %6.6e\n" %(sqp.val, sqp.unc, str(sqp.polydispersity.kind), sqp.polydispersity.val, sqp.polydispersity.unc)
		else:
		# the polydispersity parameter cannot be "fixed" at present
		buff = "# " + str(sqp.name) + " = %6.6f; fixed, polydispersity %s = %6.6f +/- %6.6f\n" %(sqp.val, str(sqp.polydispersity.kind), sqp.polydispersity.val, sqp.polydispersity.unc)
		buff = "# " + str(sqp.name) + " = %6.6e; fixed, polydispersity %s = %6.6e +/- %6.6e\n" %(sqp.val, str(sqp.polydispersity.kind), sqp.polydispersity.val, sqp.polydispersity.unc)
		f.write(buff)

		# in case we have a coupled parameter
		@@ -97,7 +97,7 @@ def outputSingleRes(conf, d, m, mnum, res):

		buff = "# the model profile q and I(q)\n"
		for i in range(0,len(m.x)):
		buff = "%6.6f\t%6.6f\n" %(m.x[i], m.y[i])
		buff = "%6.6e\t%6.6e\n" %(m.x[i], m.y[i])
		f.write(buff)

		# end by closing the file
		@@ -194,9 +194,9 @@ def outputSetRes(conf, res):
		f.write(buff)
		for j in range(0,parms):
		if varkinds[j] in ["fixed"]:
		buff = "# " + names[j] + " = %6.6f; fixed\n" %(ave[j])
		buff = "# " + names[j] + " = %6.6e; fixed\n" %(ave[j])
		else:
		buff = "# " + names[j] + " = %6.6f +/- %6.6f\n" %(ave[j], std[j])
		buff = "# " + names[j] + " = %6.6e +/- %6.6e\n" %(ave[j], std[j])
		f.write(buff)

		buff = "# Pearson product-moment correlation coefficients\n"
		@@ -212,12 +212,12 @@ def outputSetRes(conf, res):
		f.write(buff)
		for i in range(0,conf.models):
		buff = ""
		buff += "%6.6f\t" %(chisq[i])
		buff += "%6.6e\t" %(chisq[i])
		for j in range(0,parms):
		if varkinds[j] in ["integer"]:
		buff += "%6d\t" %(vals[j][i])
		else:
		buff += "%6.6f\t" %(vals[j][i])
		buff += "%6.6e\t" %(vals[j][i])
		buff += "\n"
		f.write(buff)

scripts/sas-temper

+6 −3

Original line number	Diff line number	Diff line
		@@ -62,7 +62,10 @@ for i in range(0,sasTemperConf.models):
		print('#', end='', flush=True)


		# and output the analysis of the set of models found
		# and output the analysis of the set of models found,
		# but only if you are generating more than 3 models.
		# much of the information is of little use otherwise.
		if sasTemperConf.models >=3 :
		output.outputSetRes(sasTemperConf, results)

		# add a little feedback to the user