Merge pull request #1083 from rmcgibbo/wip-single-23-codebase

Single py2/3 codebase

wrappers/python/simtk/unit/unit.py

@@ -102,10 +102,10 @@ class Unit(object):
         # TODO - also handle non-simple units, i.e. units with multiple BaseUnits/ScaledUnits
         assert len(self._top_base_units) == 1
         assert len(self._scaled_units) == 0
-        dimension = self._top_base_units.iterkeys().next()
+        dimension = next(iter(self._top_base_units))
         base_unit_dict = self._top_base_units[dimension]
         assert len(base_unit_dict) == 1
-        parent_base_unit = base_unit_dict.iterkeys().next()
+        parent_base_unit = next(iter(base_unit_dict))
         parent_exponent = base_unit_dict[parent_base_unit]
         new_base_unit = BaseUnit(parent_base_unit.dimension, name, symbol)
         # BaseUnit scale might be different depending on exponent
@@ -121,10 +121,8 @@ class Unit(object):
         Yields (BaseDimension, exponent) tuples comprising this unit.
         """
         # There might be two units with the same dimension? No.
-        for dimension in sorted(self._all_base_units.iterkeys()):
-            exponent = 0
-            for base_unit in sorted(self._all_base_units[dimension].iterkeys()):
-                exponent += self._all_base_units[dimension][base_unit]
+        for dimension in sorted(self._all_base_units.keys()):
+            exponent = sum(self._all_base_units[dimension].values())
             if exponent != 0:
                 yield (dimension, exponent)
 
@@ -135,8 +133,8 @@ class Unit(object):
 
         There might be multiple BaseUnits with the same dimension.
         """
-        for dimension in sorted(self._all_base_units.iterkeys()):
-            for base_unit in sorted(self._all_base_units[dimension].iterkeys()):
+        for dimension in sorted(self._all_base_units.keys()):
+            for base_unit in sorted(self._all_base_units[dimension].keys()):
                 exponent = self._all_base_units[dimension][base_unit]
                 yield (base_unit, exponent)
 
@@ -144,8 +142,8 @@ class Unit(object):
         """
         Yields (BaseUnit, exponent) tuples in this Unit, excluding those within BaseUnits.
         """
-        for dimension in sorted(self._top_base_units.iterkeys()):
-            for unit in sorted(self._top_base_units[dimension].iterkeys()):
+        for dimension in sorted(self._top_base_units.keys()):
+            for unit in sorted(self._top_base_units[dimension].keys()):
                 exponent = self._top_base_units[dimension][unit]
                 yield (unit, exponent)
 
@@ -518,7 +516,7 @@ class ScaledUnit(object):
         self.symbol = symbol
 
     def __iter__(self):
-        for dim in sorted(self.base_units.iterkeys()):
+        for dim in sorted(self.base_units.keys()):
             yield self.base_units[dim]
 
     def iter_base_units(self):
@@ -602,8 +600,7 @@ class UnitSystem(object):
         if not len(self.base_units) == len(self.units):
             raise ArithmeticError("UnitSystem must have same number of units as base dimensions")
         # self.dimensions is a dict of {BaseDimension: index}
-        dimensions = base_units.keys()
-        dimensions.sort()
+        dimensions = sorted(base_units.keys())
         self.dimensions = {}
         for d in range(len(dimensions)):
             self.dimensions[dimensions[d]] = d

wrappers/python/tests/TestAmberPrmtopFile.py

@@ -288,7 +288,7 @@ class TestAmberPrmtopFile(unittest.TestCase):
         for i in range(5):
             system = prmtop2.createSystem(implicitSolvent=solventType[i], nonbondedMethod=nonbondedMethod[i], implicitSolventSaltConc=salt[i])
             integrator = VerletIntegrator(0.001)
-            context = Context(system, integrator, Platform.getPlatformByName("CPU"))
+            context = Context(system, integrator, Platform.getPlatformByName("Reference"))
             context.setPositions(pdb.positions)
             state1 = context.getState(getForces=True)
             state2 = XmlSerializer.deserialize(open('systems/alanine-dipeptide-implicit-forces/'+file[i]+'.xml').read())

wrappers/python/tests/TestCharmmFiles.py

@@ -131,7 +131,7 @@ class TestCharmmFiles(unittest.TestCase):
         for i in range(5):
             system = self.psf_c.createSystem(self.params, implicitSolvent=solventType[i], nonbondedMethod=nonbondedMethod[i], implicitSolventSaltConc=salt[i])
             integrator = VerletIntegrator(0.001)
-            context = Context(system, integrator, Platform.getPlatformByName("CPU"))
+            context = Context(system, integrator, Platform.getPlatformByName("Reference"))
             context.setPositions(self.pdb.positions)
             state1 = context.getState(getForces=True)
             #out = open('systems/ala-ala-ala-implicit-forces/'+file[i]+'.xml', 'w')