Changeset 379

Timestamp:

06/26/08 16:42:58 (4 months ago)

Author:

powell

Message:

Another interface change.

Files:

• trunk/matml/src/ternary/freenergy.c (modified) (1 diff)
• trunk/matml/src/ternary/qhull.c (modified) (2 diffs)
• trunk/matml/src/ternary/ternary.c (modified) (4 diffs)
• trunk/matml/src/ternary/ternary.h (modified) (2 diffs)

trunk/matml/src/ternary/freenergy.c

@@ -318 +318 @@
-
-  energy_params *eparams Free energy function parameters.
+
+  int efunc Index indicating which set of energy parameters to use, -1 to use
+  values already stored in
+  +latex+{\tt points}.
+  +html+ <tt>points</tt>.
+
+  int derivs Flag indicating whether to also calculate and store free energy
+  derivatives (if non-zero).
-  ++++++++++++++++++++++++++++++++++++++*/
-
-int free_energies
-
-
-
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-
-  for (i=0; i<n; i++)
-    {
+      if (efunc<0)
+        {
+          thefunc = points[i].efunc;
+          G1 = (eparams+thefunc)->G1_T0 +
+            (eparams+thefunc)->G1_C*(T-(eparams+thefunc)->T0);
+          G2 = (eparams+thefunc)->G2_T0 +
+            (eparams+thefunc)->G2_C*(T-(eparams+thefunc)->T0);
+          G3 = (eparams+thefunc)->G3_T0 +
+            (eparams+thefunc)->G3_C*(T-(eparams+thefunc)->T0);
+        }
-      C1 = 1.-points[i].C2-points[i].C3;
-
+
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-    }
-
-  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;
-  double C1,
-    G1 = eparams->G1_T0 + eparams->G1_C*(T-eparams->T0),
-    G2 = eparams->G2_T0 + eparams->G2_C*(T-eparams->T0),
-    G3 = eparams->G3_T0 + eparams->G3_C*(T-eparams->T0);
-
-  for (i=0; i<n; i++)
-    {
-      C1 = 1.-points[i].C2-points[i].C3;
-      points[i].G  =_G  (C1,points[i].C2,points[i].C3, G1,G2,G3, T,P, eparams);
-      points[i].G2 =_G2 (C1,points[i].C2,points[i].C3, G1,G2,G3, T,P, eparams);
-      points[i].G3 =_G3 (C1,points[i].C2,points[i].C3, G1,G2,G3, T,P, eparams);
-      points[i].G22=_G22(C1,points[i].C2,points[i].C3, G1,G2,G3, T,P, eparams);
-      points[i].G33=_G33(C1,points[i].C2,points[i].C3, G1,G2,G3, T,P, eparams);
-      points[i].G23=_G23(C1,points[i].C2,points[i].C3, G1,G2,G3, T,P, eparams);
-    }
-
-  return 0;
-}

trunk/matml/src/ternary/qhull.c

@@ -146 +146 @@
-
-      /*+ Calculate the energy derivatives +*/
-y_derivatives (&current, 1, T, P, eparams
+ies (&current, 1, T, P, eparams, -1, 1
-
-      /*+ Subtract the facet slopes from the energy derivatives +*/
@@ -194 +194 @@
-  point.
-
-
-
+
-  ++++++++++++++++++++++++++++++++++++++*/
-

trunk/matml/src/ternary/ternary.c

@@ -35 +35 @@
-  /* eparams: R,T0, G1@T0,G2,G3, C1,C2,C3, M1,M2,M3, O12,O13,O23,O123 */
-  energy_params /* Solid, liquid */
-1
-2
-1, eparams2
+0
+1
+0, eparams1
-
-  if (argc>1)
@@ -67 +67 @@
-
-  /* Calculate free energies */
- P, &eparams1
+P, allparams,0,0
-    { printf ("main: Error %d in free_energies\n", i); exit (i); }
-  if (i=free_energies (points+(loop_max+1)*(loop_max+2)/2,
- P, &eparams2
+P, allparams,1,0
-    { printf ("main: Error %d in free_energies\n", i); exit (i); }
-
@@ -84 +84 @@
-    { printf ("main: Error %d in Geomview Display\n", i); exit (i); }
-
-
+and refine 
-  printf ("qhull version: %s\n", hullQHullVersion());
-  if (i=hullCalculate (3, (loop_max+1)*(loop_max+2), points))
-    { printf ("main: Error %d in hullCalculate\n", i); exit (i); }
-
-
+//
+//
-  if (i=hullReturnFacets (&hullnumverts, &hullverts))
-    { printf ("main: Error %d in hullReturnFacets\n", i); exit (i); }
@@ -113 +113 @@
-      /* Test whether hull facet is in one-phase region: free energy at
-         centroid is below facet; if so, remove it */
-&eparams1
-&eparams2
+allparams
+allparams+1
-        {
-          for (j=i; j<hullnumverts-1; j++)

trunk/matml/src/ternary/ternary.h

@@ -20 +20 @@
-                   -latex-3 (0 -> 1-C2)
-                   +*/
+  int efunc;     /*+ Index indicating which energy surface (phase) this point
+                   is on +*/
-  double G;      /*+ Free energy +*/
-  double G2;     /*+ Free energy derivative
@@ -106 +108 @@
-(double C2, double C3, double T, double P, energy_params *eparams);
-int free_energies
-
-
-
+
+
-
-/* From geomview.c */