Changeset 418 for trunk

Timestamp:

02/22/2009 11:07:57 AM (3 years ago)

Author:

powell

Message:

Update to use the latest API changes and additions.

Files:

• trunk/matml/src/ternary/ternary.c (modified) (8 diffs)

trunk/matml/src/ternary/ternary.c

@@ -28 +28 @@
 int main (int argc, char *argv[])
 {
-  int i,j, index, loop_max=20, numpoints, *verts, hullnumverts,*hullverts=NULL;
+  int i,j, index, loop_max=20, numpoints, *verts,
+    hullnumverts,*hullverts=NULL;
+  facet_type *hulltypes=NULL;
   char gv_version[100];
   FILE *pfd = NULL;
@@ -56 +58 @@
 
   /* Initialize coordinates of both triangle array halves */
-  if (i=init_triangle_array (loop_max, points, 0))
+  if (i=init_triangle_array (loop_max, points, 0, 0.,0., 1.,0., 0.,1.))
     { printf ("main: Error %d in init_triangle_array\n", i); exit (i); }
-  if (i=init_triangle_array (loop_max, points+numpoints/2, 1))
+  if (i=init_triangle_array (loop_max, points+numpoints/2, 1, 0.,0., 1.,0., 0.,1.))
     { printf ("main: Error %d in init_triangle_array\n", i); exit (i); }
 
@@ -69 +71 @@
 
   /* Calculate free energies */
-  if (i=free_energies (points, numpoints/2, T,P, allparams,0,STANDARD))
+  if (i=free_energies (points, numpoints/2, T,P, allparams,1,WITH_DERIVATIVES_NO_INFINITY))
     { printf ("main: Error %d in free_energies\n", i); exit (i); }
-  if (i=free_energies (points+numpoints/2, numpoints/2, T,P, allparams,1,
-                       STANDARD))
+  if (i=free_energies (points+numpoints/2, numpoints/2, T,P, allparams,0,
+                       WITH_DERIVATIVES_NO_INFINITY))
     { printf ("main: Error %d in free_energies\n", i); exit (i); }
+
+  // Calculate the spinodal: first with no return, then more accurate with one
+  if (i=calc_spinodal (&points, &numpoints, verts, loop_max*loop_max*2, T, P,
+                       allparams, 0, &solid_spinodal))
+    { printf ("main: error %d in spinodal calculation\n", i); exit (i); }
+
+  printf ("First edge: %d %d\n", solid_spinodal.edges [0], solid_spinodal.edges [1]);
 
   /* Scale all free energy values */
@@ -85 +94 @@
     { printf ("main: Error %d in Geomview Display\n", i); exit (i); }
 
-  // Calculate and display the spinodal
-  if (i=calc_spinodal (&points, &numpoints, verts, loop_max*loop_max*2, T, P,
-                       allparams, 0, &solid_spinodal))
-    { printf ("main: error %d in spinodal calculation\n", i); exit (i); }
+  if (i=GeomviewDisplayPhaseBoundary
+      (pfd, "Spinodal", "spin", "-face +edge",
+       numpoints, points, &solid_spinodal))
+    { printf ("main: Error %d in Geomview Display\n", i); exit (i); }
 
   /* Calculate and refine the lower convex hull */
@@ -103 +112 @@
                     1e-10, 1e-7, 0))
     { printf ("main: error %d in hullRefine\n", i); exit (i); }
-  if (i=hullReturnFacets (&hullnumverts, &hullverts))
+  if (i=hullReturnFacets (allparams, 2, T, P, &hullnumverts, &hullverts,
+                          &hulltypes))
     { printf ("main: Error %d in hullReturnFacets\n", i); exit (i); }
 
@@ -109 +119 @@
   for (i=0; i<hullnumverts; i++)
     {
-      double Gav = (points [hullverts [3*i]].G +
+      /* double Gav = (points [hullverts [3*i]].G +
                     points [hullverts [3*i+1]].G +
                     points [hullverts [3*i+2]].G)/3.,
@@ -122 +132 @@
       printf ("Facet %d vertices: %d %d %d\n", i, hullverts[3*i],
               hullverts[3*i+1], hullverts[3*i+2]);
-#endif
+              #endif */
 
       /* 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, P, allparams),
-                free_energy (C2av, C3av, T, P, allparams+1)) < Gav)
+      /*if (fmin (free_energy (C2av, C3av, T, P, allparams),
+        free_energy (C2av, C3av, T, P, allparams+1)) < Gav)*/
+      if (hulltypes [i] == ONE_PHASE)
         {
           for (j=i; j<hullnumverts-1; j++)
@@ -134 +145 @@
               hullverts [3*j+1] = hullverts [3*j+4];
               hullverts [3*j+2] = hullverts [3*j+5];
+              hulltypes [j] = hulltypes [j+1];
             }
           hullnumverts--;