Merge 56d2821 into ac380f5

pycalphad/core/equilibrium.py

@@ -25,7 +25,7 @@ def _adjust_conditions(conds):
     for key, value in sorted(conds.items(), key=str):
         if key == str(key):
             key = getattr(v, key, key)
-        if isinstance(key, v.Composition):
+        if isinstance(key, v.MoleFraction):
             new_conds[key] = [max(val, MIN_SITE_FRACTION*1000) for val in unpack_condition(value)]
         else:
             new_conds[key] = unpack_condition(value)
@@ -214,7 +214,7 @@ def equilibrium(dbf, comps, phases, conditions, output=None, model=None,
     conds = _adjust_conditions(conditions)
 
     for cond in conds.keys():
-        if isinstance(cond, (v.Composition, v.ChemicalPotential)) and cond.species not in comps:
+        if isinstance(cond, (v.MoleFraction, v.ChemicalPotential)) and cond.species not in comps:
             raise ConditionError('{} refers to non-existent component'.format(cond))
     state_variables = sorted(get_state_variables(models=models, conds=conds), key=str)
     str_conds = OrderedDict((str(key), value) for key, value in conds.items())
@@ -244,7 +244,7 @@ def equilibrium(dbf, comps, phases, conditions, output=None, model=None,
     if 'pdens' not in grid_opts:
         grid_opts['pdens'] = 500
     grid = calculate(dbf, comps, active_phases, model=models, fake_points=True,
-                     callables=callables, output='GM', parameters=parameters, 
+                     callables=callables, output='GM', parameters=parameters,
                      to_xarray=False, **grid_opts)
     coord_dict = str_conds.copy()
     coord_dict['vertex'] = np.arange(len(pure_elements) + 1)  # +1 is to accommodate the degenerate degree of freedom at the invariant reactions

pycalphad/core/starting_point.py

@@ -27,7 +27,7 @@ def global_min_is_possible(conditions, state_variables):
     global_min = True
     for cond in conditions.keys():
         if cond in state_variables or \
-           isinstance(cond, v.Composition) or \
+           isinstance(cond, v.MoleFraction) or \
            isinstance(cond, v.ChemicalPotential) or \
            cond == v.N:
             continue

pycalphad/model.py

@@ -391,7 +391,7 @@ def get_multiphase_constraints(self, conds):
         for statevar in sorted(conds.keys(), key=str):
             if not is_multiphase_constraint(statevar):
                 continue
-            if isinstance(statevar, v.Composition):
+            if isinstance(statevar, v.MoleFraction):
                 multiphase_constraints.append(Symbol('NP') * self.moles(statevar.species))
             elif statevar == v.N:
                 multiphase_constraints.append(Symbol('NP') * (sum(self.moles(spec) for spec in self.nonvacant_elements)))

pycalphad/plot/binary/compsets.py

@@ -15,7 +15,7 @@ class BinaryCompset():
     indep_comp : str
         Name of the independent component
     composition : float
-        Composition of the independent component
+        Mole fraction of the independent component
     site_fracs : np.ndarray
         Array of floats corresponding to the site fractions.
 

pycalphad/plot/binary/map.py

@@ -71,7 +71,7 @@ def map_binary(dbf, comps, phases, conds, eq_kwargs=None, calc_kwargs=None,
     prxs = build_phase_records(dbf, species, phases, conds, models, output='GM',
                                parameters=parameters, build_gradients=True, build_hessians=True)
 
-    indep_comp = [key for key, value in conds.items() if isinstance(key, v.Composition) and len(np.atleast_1d(value)) > 1]
+    indep_comp = [key for key, value in conds.items() if isinstance(key, v.MoleFraction) and len(np.atleast_1d(value)) > 1]
     indep_pot = [key for key, value in conds.items() if (type(key) is v.StateVariable) and len(np.atleast_1d(value)) > 1]
     if (len(indep_comp) != 1) or (len(indep_pot) != 1):
         raise ValueError('Binary map requires exactly one composition and one potential coordinate')

pycalphad/plot/eqplot.py

@@ -15,7 +15,7 @@
 
 
 def _axis_label(ax_var):
-    if isinstance(ax_var, v.Composition):
+    if isinstance(ax_var, v.MoleFraction):
         return 'X({})'.format(ax_var.species.name)
     elif isinstance(ax_var, v.StateVariable):
         return _plot_labels[ax_var]
@@ -71,7 +71,7 @@ def eqplot(eq, ax=None, x=None, y=None, z=None, tielines=True, **kwargs):
     conds = OrderedDict([(_map_coord_to_variable(key), unpack_condition(np.asarray(value)))
                          for key, value in sorted(eq.coords.items(), key=str)
                          if (key in ('T', 'P', 'N')) or (key.startswith('X_'))])
-    indep_comps = sorted([key for key, value in conds.items() if isinstance(key, v.Composition) and len(value) > 1], key=str)
+    indep_comps = sorted([key for key, value in conds.items() if isinstance(key, v.MoleFraction) and len(value) > 1], key=str)
     indep_pots = [key for key, value in conds.items() if (type(key) is v.StateVariable) and len(value) > 1]
 
     # determine what the type of plot will be
@@ -128,7 +128,7 @@ def eqplot(eq, ax=None, x=None, y=None, z=None, tielines=True, **kwargs):
         # get tieline endpoint compositions
         two_phase_x = eq.X.sel(component=x.species.name).values[two_phase_idx][..., :2]
         # handle special case for potential
-        if isinstance(y, v.Composition):
+        if isinstance(y, v.MoleFraction):
             two_phase_y = eq.X.sel(component=y.species.name).values[two_phase_idx][..., :2]
         else:
             # it's a StateVariable. This must be True

pycalphad/plot/ternary.py

@@ -24,10 +24,10 @@ def ternplot(dbf, comps, phases, conds, x=None, y=None, eq_kwargs=None, **plot_k
     conds : dict
         Maps StateVariables to values and/or iterables of values.
         For ternplot only one changing composition and one potential coordinate each is supported.
-    x : Composition
+    x : v.MoleFraction
         instance of a pycalphad.variables.composition to plot on the x-axis.
         Must correspond to an independent condition.
-    y : Composition
+    y : v.MoleFraction
         instance of a pycalphad.variables.composition to plot on the y-axis.
         Must correspond to an independent condition.
     eq_kwargs : optional
@@ -44,7 +44,7 @@ def ternplot(dbf, comps, phases, conds, x=None, y=None, eq_kwargs=None, **plot_k
     None yet.
     """
     eq_kwargs = eq_kwargs if eq_kwargs is not None else dict()
-    indep_comps = [key for key, value in conds.items() if isinstance(key, v.Composition) and len(np.atleast_1d(value)) > 1]
+    indep_comps = [key for key, value in conds.items() if isinstance(key, v.MoleFraction) and len(np.atleast_1d(value)) > 1]
     indep_pots = [key for key, value in conds.items() if (type(key) is v.StateVariable) and len(np.atleast_1d(value)) > 1]
     if (len(indep_comps) != 2) or (len(indep_pots) != 0):
         raise ValueError('ternplot() requires exactly two composition coordinates')