Commit 6e076595 authored by Heller, William T.'s avatar Heller, William T.
Browse files

Replace output.py

parent d5a1dd00

sas_temper/output.py

+20 −5
Original line number Diff line number Diff line
@@ -43,11 +43,17 @@ def outputSingleRes(conf, d, m, mnum, res): 
        for i, p in enumerate(lres.params):

            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)

                    else:

                        buff = "# "+str(p.name)+ " = %6.6f +/- %6.6f\n" %(p.val, p.unc)

                else:

                    buff = "# "+str(p.name)+ " = %6.6f; 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)

                    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)

                else:

                    # the polydispersity parameter cannot be "fixed" at present
@@ -66,11 +72,17 @@ def outputSingleRes(conf, d, m, mnum, res): 
            for i, sqp in enumerate(lres.sq.params):

                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)

                        else:

                            buff = "# " + str(sqp.name) + " = %6.6f +/- %6.6f \n" %(sqp.val, sqp.unc)

                    else:

                        buff = "# " + str(sqp.name) + " = %6.6f; 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)

                        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)

                    else:

                        # the polydispersity parameter cannot be "fixed" at present
@@ -198,6 +210,9 @@ def outputSetRes(conf, res): 
            buff = ""

            buff += "%6.6f\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 += "\n"

            f.write(buff)