Changeset 360

Timestamp:

04/17/08 17:08:26 (7 months ago)

Author:

powell

Message:

Overhaul of freenergy interface, with implementation stubs.

Location:

trunk/matml/src/ternary

Files:

• freenergy.c (modified) (2 diffs)
• geomview.c (modified) (1 diff)
• ternary.c (modified) (2 diffs)
• ternary.h (modified) (1 diff)

trunk/matml/src/ternary/freenergy.c

@@ -11 +11 @@
 
 /*++++++++++++++++++++++++++++++++++++++
-  This calculates the free energy.
-
-  double free_energy It returns the free energy.
-
-  double C2 Concentration of species 2.
-
-  double C3 Concentration of species 3.
-
-  double T Temperature.
-
-  energy_params *eparams Free energy function parameters.
-  ++++++++++++++++++++++++++++++++++++++*/
-
-double free_energy (double C2, double C3, double T, energy_params *eparams)
+  This local function calculates the free energy as a function of composition,
+  temperature, pressure, and the specified parameters.
+
+  inline double _G It returns the free energy.
+
+  double C2 Concentration of species 2.
+
+  double C3 Concentration of species 3.
+
+  double T Temperature.
+
+  double P Pressure (ignored for now).
+
+  energy_params *eparams Free energy function parameters.
+  ++++++++++++++++++++++++++++++++++++++*/
+
+static inline double _G
+(double C2, double C3, double T, double P, energy_params *eparams)
 {
   double C1 = (1.-C2-C3 < 0.) ? 0. : 1.-C2-C3,
@@ -46 +50 @@
     +*/
   return G1 + (G2-G1)*C2 + (G3-G2)*C3
-    + eparams->R*T*(((C1==0.)?0.:C1/eparams->M1*log(C1))
-                    + ((C2==0.)?0.:C2/eparams->M2*log(C2))
-                    + ((C3==0.)?0.:C3/eparams->M3*log(C3)))
+    + eparams->R*T*(((C1<=0.)?0.:C1/eparams->M1*log(C1))
+                    + ((C2<=0.)?0.:C2/eparams->M2*log(C2))
+                    + ((C3<=0.)?0.:C3/eparams->M3*log(C3)))
     + eparams->Omega12*C2*C1 + eparams->Omega13*C3*C1 + eparams->Omega23*C2*C3
     + eparams->Omega123*C1*C2*C3;
 }
+
+
+/*++++++++++++++++++++++++++++++++++++++
+  This local function calculates the derivative of free energy with respect to
+  +latex+$C_2$: $\partial G/\partial C_2$
+  +html+ <i>C</i><sub>2</sub>: <i>dG</i>/<i>DC</i><sub>2</sub>
+  as a function of composition, temperature, pressure, and the specified
+  parameters.
+
+  inline double _G2 It returns the free energy derivative.
+
+  double C2 Concentration of species 2.
+
+  double C3 Concentration of species 3.
+
+  double T Temperature.
+
+  double P Pressure (ignored for now).
+
+  energy_params *eparams Free energy function parameters.
+  ++++++++++++++++++++++++++++++++++++++*/
+
+static inline double _G2
+(double C2, double C3, double T, double P, energy_params *eparams)
+{
+  return 0.;
+}
+
+
+/*++++++++++++++++++++++++++++++++++++++
+  This local function calculates the derivative of free energy with respect to
+  +latex+$C_3$: $\partial G/\partial C_3$
+  +html+ <i>C</i><sub>3</sub>: <i>dG</i>/<i>DC</i><sub>3</sub>
+  as a function of composition, temperature, pressure, and the specified
+  parameters.
+
+  inline double _G3 It returns the free energy derivative.
+
+  double C2 Concentration of species 2.
+
+  double C3 Concentration of species 3.
+
+  double T Temperature.
+
+  double P Pressure (ignored for now).
+
+  energy_params *eparams Free energy function parameters.
+  ++++++++++++++++++++++++++++++++++++++*/
+
+static inline double _G3
+(double C2, double C3, double T, double P, energy_params *eparams)
+{
+  return 0.;
+}
+
+
+/*++++++++++++++++++++++++++++++++++++++
+  This local function calculates the second derivative of free energy with
+  respect to 
+  +latex+$C_2$: $\partial^2G/\partial C_2^2$
+  +html+ <i>C</i><sub>2</sub>:
+  +html+ <i>d</i><sup>2</sup><i>G</i>/<i>DC</i><sub>2</sub><sup>2</sup>
+  as a function of composition, temperature, pressure, and the specified
+  parameters.
+
+  inline double _G22 It returns the free energy derivative.
+
+  double C2 Concentration of species 2.
+
+  double C3 Concentration of species 3.
+
+  double T Temperature.
+
+  double P Pressure (ignored for now).
+
+  energy_params *eparams Free energy function parameters.
+  ++++++++++++++++++++++++++++++++++++++*/
+
+static inline double _G22
+(double C2, double C3, double T, double P, energy_params *eparams)
+{
+  return 0.;
+}
+
+
+/*++++++++++++++++++++++++++++++++++++++
+  This local function calculates the second derivative of free energy with
+  respect to 
+  +latex+$C_3$: $\partial^2G/\partial C_3^2$
+  +html+ <i>C</i><sub>3</sub>:
+  +html+ <i>d</i><sup>2</sup><i>G</i>/<i>DC</i><sub>3</sub><sup>2</sup>
+  as a function of composition, temperature, pressure, and the specified
+  parameters.
+
+  inline double _G33 It returns the free energy derivative.
+
+  double C2 Concentration of species 2.
+
+  double C3 Concentration of species 3.
+
+  double T Temperature.
+
+  double P Pressure (ignored for now).
+
+  energy_params *eparams Free energy function parameters.
+  ++++++++++++++++++++++++++++++++++++++*/
+
+static inline double _G33
+(double C2, double C3, double T, double P, energy_params *eparams)
+{
+  return 0.;
+}
+
+
+/*++++++++++++++++++++++++++++++++++++++
+  This local function calculates the mixed second derivative of free energy
+  with respect to 
+  +latex+$C_2$ and $C_3$: $\partial^2G/\partial C_2\partial C_3$
+  +html+ <i>C</i><sub>2</sub> and <i>C</i><sub>3</sub>:
+  +html+ <i>d</i><sup>2</sup><i>G</i>/<i>DC</i><sub>2</sub><i>DC</i><sub>3</sub>
+  as a function of composition, temperature, pressure, and the specified
+  parameters.
+
+  inline double _G23 It returns the free energy derivative.
+
+  double C2 Concentration of species 2.
+
+  double C3 Concentration of species 3.
+
+  double T Temperature.
+
+  double P Pressure (ignored for now).
+
+  energy_params *eparams Free energy function parameters.
+  ++++++++++++++++++++++++++++++++++++++*/
+
+static inline double _G23
+(double C2, double C3, double T, double P, energy_params *eparams)
+{
+  return 0.;
+}
+
+
+/*++++++++++++++++++++++++++++++++++++++
+  This returns the free energy at a single composition.
+
+  double free_energy It returns the free energy.
+
+  double C2 Concentration of species 2.
+
+  double C3 Concentration of species 3.
+
+  double T Temperature.
+
+  double P Pressure (ignored for now).
+
+  energy_params *eparams Free energy function parameters.
+  ++++++++++++++++++++++++++++++++++++++*/
+
+double free_energy
+(double C2, double C3, double T, double P, energy_params *eparams)
+{
+  return _G (C2, C3, T, P, eparams);
+}
+
+
+/*++++++++++++++++++++++++++++++++++++++
+  This calculates free energy at a bunch of compositions.
+
+  int free_energies It returns zero or an error code.
+
+  ternary_point *points Ternary point structures holding the compositions where
+  we calculate the free energy, and the free energy field where we put the
+  return values.
+
+  int n Number of points to calculate.
+
+  double T Temperature.
+
+  double P Pressure (ignored for now).
+
+  energy_params *eparams Free energy function parameters.
+  ++++++++++++++++++++++++++++++++++++++*/
+
+int free_energies
+(ternary_point *points, int n, double T, double P, energy_params *eparams)
+{
+  int i;
+
+  for (i=0; i<n; i++)
+    points[i].G = _G (points[i].C2, points[i].C3, T, P, eparams);
+
+  return 0;
+}
+
+
+/*++++++++++++++++++++++++++++++++++++++
+  This calculates free energy and its derivatives at a bunch of compositions.
+
+  int free_energy_derivatives It returns zero or an error code.
+
+ternary_point *points Ternary point structures holding the compositions where
+  we calculate the free energy, and the free energy and derivative fields where
+  we put the return values.
+
+  int n Number of points to calculate.
+
+  double T Temperature.
+
+  double P Pressure (ignored for now).
+
+  energy_params *eparams Free energy function parameters.
+  ++++++++++++++++++++++++++++++++++++++*/
+
+int free_energy_derivatives
+(ternary_point *points, int n, double T, double P, energy_params *eparams)
+{
+  int i;
+
+  for (i=0; i<n; i++)
+    {
+      points[i].G   = _G   (points[i].C2, points[i].C3, T, P, eparams);
+      points[i].G2  = _G2  (points[i].C2, points[i].C3, T, P, eparams);
+      points[i].G3  = _G3  (points[i].C2, points[i].C3, T, P, eparams);
+      points[i].G22 = _G22 (points[i].C2, points[i].C3, T, P, eparams);
+      points[i].G33 = _G33 (points[i].C2, points[i].C3, T, P, eparams);
+      points[i].G23 = _G23 (points[i].C2, points[i].C3, T, P, eparams);
+    }
+
+  return 0;
+}

trunk/matml/src/ternary/geomview.c

@@ -8 +8 @@
 #include "ternary.h" /*+ Ternary prototypes, typedefs, etc. +*/
 #include <unistd.h>  /*+ For execlp() +*/
+#define _POSIX_C_SOURCE /*+ For fdopen(). +*/
 #include <stdio.h>   /*+ For FILE, fdopen(), etc. +*/
 

trunk/matml/src/ternary/ternary.c

@@ -68 +68 @@
   for (index=0; index<(loop_max+1)*(loop_max+2)/2; index++)
     points[index].G =
-      free_energy (points[index].C2, points[index].C3, T, &eparams1);
+      free_energy (points[index].C2, points[index].C3, T, 1., &eparams1);
   for (index=(loop_max+1)*(loop_max+2)/2;
        index<(loop_max+1)*(loop_max+2); index++)
     points[index].G =
-      free_energy (points[index].C2, points[index].C3, T, &eparams2);
+      free_energy (points[index].C2, points[index].C3, T, 1., &eparams2);
 
   /* Scale all free energy values to (0->1) */
@@ -111 +111 @@
       /* Test whether hull facet is in one-phase region: free energy at
          centroid is below facet; if so, remove it */
-      if (fmin (free_energy (C2av, C3av, T, &eparams1),
-                free_energy (C2av, C3av, T, &eparams2)) < Gav)
+      if (fmin (free_energy (C2av, C3av, T, 1., &eparams1),
+                free_energy (C2av, C3av, T, 1., &eparams2)) < Gav)
         {
           for (j=i; j<hullnumverts-1; j++)

trunk/matml/src/ternary/ternary.h

@@ -89 +89 @@
 
 /* From freenergy.c */
-double free_energy (double C2, double C3, double T, energy_params *eparams);
+double free_energy
+(double C2, double C3, double T, double P, energy_params *eparams);
+int free_energies
+(ternary_point *points, int n, double T, double P, energy_params *eparams);
+int free_energy_derivatives
+(ternary_point *points, int n, double T, double P, energy_params *eparams);
 
 /* From geomview.c */