From 0fd5ab0127de9c021bfa02fc5d3ff133c6863a8f Mon Sep 17 00:00:00 2001
From: Ray Speth <speth@mit.edu>
Date: Thu, 6 Sep 2012 19:57:58 +0000
Subject: [PATCH] [Python] Added access to equilibrium solvers for Solution and
 Mixture

---
 interfaces/cython/cantera/_cantera.pxd |  6 ++++++
 interfaces/cython/cantera/mixture.pyx  | 12 ++++++++++--
 interfaces/cython/cantera/thermo.pyx   |  6 ++++++
 3 files changed, 22 insertions(+), 2 deletions(-)

diff --git a/interfaces/cython/cantera/_cantera.pxd b/interfaces/cython/cantera/_cantera.pxd
index e669bbea5..0a7d3995c 100644
--- a/interfaces/cython/cantera/_cantera.pxd
+++ b/interfaces/cython/cantera/_cantera.pxd
@@ -182,6 +182,12 @@ cdef extern from "cantera/equil/MultiPhase.h" namespace "Cantera":
         void setPressure(double)
         double pressure()
 
+cdef extern from "cantera/equil/equil.h" namespace "Cantera":
+    int equilibrate(CxxThermoPhase&, char*, int, double, int, int, int) except +
+
+cdef extern from "cantera/equil/vcs_MultiPhaseEquil.h" namespace "Cantera":
+    int vcs_equilibrate(CxxMultiPhase&, char*, int, int, int, double, int, int, int)
+
 cdef extern from "cantera/numerics/Func1.h":
     cdef cppclass CxxFunc1 "Cantera::Func1":
         CxxFunc1()
diff --git a/interfaces/cython/cantera/mixture.pyx b/interfaces/cython/cantera/mixture.pyx
index 351300d15..8dd97362d 100644
--- a/interfaces/cython/cantera/mixture.pyx
+++ b/interfaces/cython/cantera/mixture.pyx
@@ -10,8 +10,8 @@ cdef class Mixture:
 
         self.mix.init()
         if self._phases:
-            self.pressure = self._phases[0].pressure
-            self.temperature = self._phases[0].temperature
+            self.pressure = self._phases[0].P
+            self.temperature = self._phases[0].T
 
     def __dealloc__(self):
         del self.mix
@@ -19,6 +19,14 @@ cdef class Mixture:
     def phase(self, n):
         return self._phases[n]
 
+    def equilibrate(self, XY, solver=1, int estimateEquil=0, double err=1e-9,
+                    int maxsteps=1000,
+                    int maxiter=200, int loglevel=0, printlevel=0):
+        XY = XY.upper()
+        vcs_equilibrate(deref(self.mix), stringify(XY).c_str(),
+                        estimateEquil, printlevel, solver, err,
+                        maxsteps, maxiter, loglevel)
+
     property nSpecies:
         def __get__(self):
             return self.mix.nSpecies()
diff --git a/interfaces/cython/cantera/thermo.pyx b/interfaces/cython/cantera/thermo.pyx
index 2f62a1839..786b2ac56 100644
--- a/interfaces/cython/cantera/thermo.pyx
+++ b/interfaces/cython/cantera/thermo.pyx
@@ -51,6 +51,12 @@ cdef class ThermoPhase(_SolutionBase):
         else:
             return 1.0
 
+    def equilibrate(self, XY, int solver=-1, double rtol=1e-9,
+                    int maxsteps=1000, int maxiter=100, int loglevel=0):
+        XY = XY.upper()
+        equilibrate(deref(self.thermo), stringify(XY).c_str(),
+                    solver, rtol, maxsteps, maxiter, loglevel)
+
     ####### Composition, species, and elements ########
 
     property nElements: