PY3: 2to3 check of control/fitstructure.py

pavoljuhas · Sep 25, 2019 · Sep 25, 2019 · Sep 25, 2019 · Sep 26, 2019 · Sep 26, 2019
commit 28cb664ad4c59c1e12ed0f1e89e907d1f8e70eae
diff --git a/TODO-2to3.txt b/TODO-2to3.txt
@@ -1,4 +1,3 @@
-src/diffpy/pdfgui/control/fitstructure.py
 src/diffpy/pdfgui/control/fitting.py
 src/diffpy/pdfgui/control/organizer.py
 src/diffpy/pdfgui/control/parameter.py

diff --git a/src/diffpy/pdfgui/control/fitstructure.py b/src/diffpy/pdfgui/control/fitstructure.py
@@ -180,9 +180,9 @@ def findParameters(self):
         returns dictionary of indices and Parameter instances
         """
         foundpars = {}
-        for var, con in self.constraints.iteritems():
+        for var, con in self.constraints.items():
             con.guess(self.initial.getvar(var))
-            for pidx, pguess in con.parguess.iteritems():
+            for pidx, pguess in con.parguess.items():
                 # skip if already found
                 if pidx in foundpars:
                     continue
@@ -201,13 +201,13 @@ def applyParameters(self, parameters):
         """
         # convert values to floats
         parvalues = { }
-        for pidx, par in parameters.iteritems():
+        for pidx, par in parameters.items():
             if isinstance(par, Parameter):
                 parvalues[pidx] = par.initialValue()
             else:
                 parvalues[pidx] = float(par)
         # evaluate constraints
-        for var, con in self.constraints.iteritems():
+        for var, con in self.constraints.items():
             self.initial.setvar(var, con.evalFormula(parvalues))
         return
 
@@ -237,7 +237,7 @@ def _popAtomConstraints(self):
         rv = {}
         # atom variable pattern
         avpat = re.compile(r'^([xyz]|occ|u11|u22|u33|u12|u13|u23)\((\d+)\)')
-        for var in self.constraints.keys():
+        for var in list(self.constraints.keys()):
             m = avpat.match(var)
             if not m:   continue
             barevar = m.group(1)
@@ -258,7 +258,7 @@ def _restoreAtomConstraints(self, acd):
             # there are some constraints for atom a
             siteindex = i + 1
             cnts = acd[a]
-            for barevar, con in cnts.iteritems():
+            for barevar, con in cnts.items():
                 var = barevar + "(%i)" % siteindex
                 self.constraints[var] = con
         return
@@ -287,9 +287,7 @@ def deleteAtoms(self, indices):
         """
         acd = self._popAtomConstraints()
         # get unique, reverse sorted indices
-        ruindices = dict.fromkeys(indices).keys()
-        ruindices.sort()
-        ruindices.reverse()
+        ruindices = sorted(set(indices), reverse=True)
         for i in ruindices:
             self.initial.pop(i)
         self._restoreAtomConstraints(acd)
@@ -325,7 +323,7 @@ def expandSuperCell(self, mno):
                 if a not in acd:    continue
                 # add empty constraint dictionary for duplicate atom
                 acd[adup] = {}
-                for barevar, con in acd[a].iteritems():
+                for barevar, con in acd[a].items():
                     formula = con.formula
                     if barevar in ("x", "y", "z"):
                         symidx = "xyz".index(barevar)
@@ -427,9 +425,7 @@ def expandAsymmetricUnit(self, spacegroup, indices, sgoffset=[0,0,0]):
         from diffpy.structure.symmetryutilities import ExpandAsymmetricUnit
         acd = self._popAtomConstraints()
         # get unique, reverse sorted indices
-        ruindices = dict.fromkeys(indices).keys()
-        ruindices.sort()
-        ruindices.reverse()
+        ruindices = sorted(set(indices), reverse=True)
         coreatoms = [self.initial[i] for i in ruindices]
         corepos = [a.xyz for a in coreatoms]
         coreUijs = [a.U for a in coreatoms]
@@ -481,12 +477,11 @@ def applySymmetryConstraints(self, spacegroup, indices, posflag, Uijflag,
         from diffpy.structure.symmetryutilities import SymmetryConstraints
         # get unique sorted indices
         tobeconstrained = dict.fromkeys(indices)
-        uindices = tobeconstrained.keys()
-        uindices.sort()
+        uindices = sorted(tobeconstrained.keys())
         # remove old constraints
         pospat = re.compile(r'^([xyz])\((\d+)\)')
         Uijpat = re.compile(r'^(u11|u22|u33|u12|u13|u23)\((\d+)\)')
-        for var in self.constraints.keys():
+        for var in list(self.constraints.keys()):
             mpos = posflag and pospat.match(var)
             mUij = Uijflag and Uijpat.match(var)
             if mpos and (int(mpos.group(2)) - 1) in tobeconstrained:
@@ -531,7 +526,7 @@ def applySymmetryConstraints(self, spacegroup, indices, posflag, Uijflag,
                     self.constraints[var] = Constraint(formula)
         # update parameter values in parent Fitting
         self.owner.updateParameters()
-        for pidx, pvalue in newparvalues.iteritems():
+        for pidx, pvalue in newparvalues.items():
             parobj = self.owner.parameters[pidx]
             parobj.setInitial(pvalue)
         # and finally remember this space group
@@ -637,7 +632,7 @@ def getSelectedIndices(self, s):
         Return a list of integers.
         Raise ControlValueError for invalid selection string format.
         '''
-        s1 = filter(lambda c: not c.isspace(), s)
+        s1 = ''.join(c for c in s if not c.isspace())
         words = s1.split(',')
         indices = set()
         for w in words:
@@ -752,11 +747,11 @@ def load(self, z, subpath):
         rootDict = z.fileTree[subs[0]][subs[1]][subs[2]][subs[3]]
         self.initial.readStr(z.read(subpath+'initial'), 'pdffit')
         # refined
-        if rootDict.has_key('refined'):
+        if 'refined' in rootDict:
             self.refined = PDFStructure(self.name)
             self.refined.readStr(z.read(subpath+'refined'), 'pdffit')
         # constraints
-        if rootDict.has_key('constraints'):
+        if 'constraints' in rootDict:
             self.constraints = CtrlUnpickler.loads(z.read(subpath+'constraints'))
             translate = { 'gamma' : 'delta1',
                           'delta' : 'delta2',
@@ -765,15 +760,15 @@ def load(self, z, subpath):
                 if old in self.constraints:
                     self.constraints[new] = self.constraints.pop(old)
         # selected_pairs
-        if rootDict.has_key("selected_pairs"):
+        if "selected_pairs" in rootDict:
             self.selected_pairs = z.read(subpath+'selected_pairs')
         # sgoffset
-        if rootDict.has_key("sgoffset"):
+        if "sgoffset" in rootDict:
             sgoffsetstr = z.read(subpath+'sgoffset')
             sgoffset = [float(w) for w in sgoffsetstr.split()]
             self.initial.pdffit['sgoffset'] = sgoffset
         # custom_spacegroup
-        if rootDict.has_key("custom_spacegroup"):
+        if "custom_spacegroup" in rootDict:
             bytes = z.read(subpath+'custom_spacegroup')
             self.custom_spacegroup = CtrlUnpickler.loads(bytes)
         return
@@ -806,7 +801,7 @@ def getYNames(self):
 
         returns a name str list
         """
-        return self.constraints.keys()
+        return list(self.constraints.keys())
 
     def getXNames(self):
         """get names of data item which can be plotted as x