Changeset 354

Timestamp:

03/27/08 17:22:53 (8 months ago)

Author:

powell

Message:

Multiple free energy functions work!

Location:

trunk/matml/src/ternary

Files:

• ChangeLog (modified) (1 diff)
• book.c (modified) (2 diffs)
• ternary.c (modified) (6 diffs)
• ternary.h (modified) (1 diff)

trunk/matml/src/ternary/ChangeLog

@@ -5 +5 @@
   * Parameterized free energy function with temperature support.
   * Moved many O(N) functions from main() out to new book.c file.
-  * TODO: better single-phase check in ternary.c,
-    multiple free energy functions; later refine qhull concave facets.
+  * Multiple free energy functions work.
+  * TODO: better single-phase check in ternary.c; 0.3 refine qhull concave
+    facets.
 
  --

trunk/matml/src/ternary/book.c

@@ -83 +83 @@
   +latex+$N^2$, where $N$ is the resolution.
   +html+ <i>N</i><sup>2</sup>, where <i>N</i> is the resolution.
+
+  int offset Constant to add to vertex indices, usually 0.
   ++++++++++++++++++++++++++++++++++++++*/
 
-int init_triangle_vertices (int resolution, int *vertex_array)
+int init_triangle_vertices (int resolution, int *vertex_array, int offset)
 {
   int i,j, index;
@@ -93 +95 @@
       for (j=0; j<resolution-i-1; j++)
         {
-          vertex_array [3*index]   = ROWSTART(i)+j;
-          vertex_array [3*index+1] = ROWSTART(i)+j+1;
-          vertex_array [3*index+2] = ROWSTART(i+1)+j;
+          vertex_array [3*index]   = offset + ROWSTART(i)+j;
+          vertex_array [3*index+1] = offset + ROWSTART(i)+j+1;
+          vertex_array [3*index+2] = offset + ROWSTART(i+1)+j;
           index++;
 
-          vertex_array [3*index]   = ROWSTART(i)+j+1;
-          vertex_array [3*index+1] = ROWSTART(i+1)+j+1;
-          vertex_array [3*index+2] = ROWSTART(i+1)+j;
+          vertex_array [3*index]   = offset + ROWSTART(i)+j+1;
+          vertex_array [3*index+1] = offset + ROWSTART(i+1)+j+1;
+          vertex_array [3*index+2] = offset + ROWSTART(i+1)+j;
           index++;
         }
-      vertex_array [3*index]   = ROWSTART(i)+resolution-i-1;
-      vertex_array [3*index+1] = ROWSTART(i)+resolution-i;
-      vertex_array [3*index+2] = ROWSTART(i+1)+resolution-i-1;
+      vertex_array [3*index]   = offset + ROWSTART(i)+resolution-i-1;
+      vertex_array [3*index+1] = offset + ROWSTART(i)+resolution-i;
+      vertex_array [3*index+2] = offset + ROWSTART(i+1)+resolution-i-1;
       index++;
     }
-  vertex_array [3*index]   = ROWSTART(resolution-1);
-  vertex_array [3*index+1] = ROWSTART(resolution-1)+1;
-  vertex_array [3*index+2] = ROWSTART(resolution);
+  vertex_array [3*index]   = offset + ROWSTART(resolution-1);
+  vertex_array [3*index+1] = offset + ROWSTART(resolution-1)+1;
+  vertex_array [3*index+2] = offset + ROWSTART(resolution);
 
   return 0;

trunk/matml/src/ternary/ternary.c

@@ -8 +8 @@
 
 #include "ternary.h" /*+ Ternary prototypes, typedefs, etc. +*/
-#include <stdlib.h>  /*+ For calloc +*/
+#include <stdlib.h>  /*+ For calloc() +*/
+#include <math.h>    /*+ For fabs() +*/
 
 
@@ -30 +31 @@
   char gv_version[100], *qh_version;
   FILE *pfd = NULL;
-  double T=1.;
+  double T=1.5;
   ternary_point *points;
   /* eparams: R,T0, G1@T0,G2,G3, C1,C2,C3, M1,M2,M3, O12,O13,O23,O123 */
   energy_params /* Solid, liquid */
-    eparams1 = {1.,1., 0.,-.1,-.2, 1.,1.1,1.2, 1.,2.,5., -.5,2.,.2, 0.},
-    eparams2 = {1.,1., .3,.1,-.1, 2.2,2.,1.8, 1.,1.,1.5, -.3,-.4,-.1, -.5};
+    eparams1 = {1.,1., 0.,-.1,-.2, -1.,-1.1,-1.2, 1.,2.,5., -.5,2.,.2, 0.},
+    eparams2 = {1.,1., .3,.1,-.1, -2.2,-2.,-1.8, 1.,1.,1.5, -.3,-.4,-.1, -.5};
 
   if (argc>1)
     sscanf (argv[1], "%d", &loop_max);
 
-  /* Allocate arrays for point coordinates and colors and triangle vertices */
-  if (!(points = calloc ((loop_max+1)*(loop_max+2)/2, sizeof (ternary_point))))
+  /* Allocate array pairs for ternary points and triangle vertices */
+  if (!(points = calloc ((loop_max+1)*(loop_max+2), sizeof (ternary_point))))
     { printf ("Cannot allocate point coordinate array\n"); exit (1); }
-
-  if (!(verts = calloc (loop_max*loop_max * 3, sizeof (int))))
+  if (!(verts = calloc (loop_max*loop_max * 6, sizeof (int))))
     { printf ("Cannot allocate triangle vertex array\n"); exit (1); }
 
@@ -52 +52 @@
   printf("Geomview version: %s\n", gv_version);
 
-  /* Initialize coordinates of triangle array */
+  /* Initialize coordinates of both triangle array halves */
   if (i=init_triangle_array (loop_max, points))
     { printf ("main: Error %d in init_triangle_array\n", i); exit (i); }
+  if (i=init_triangle_array (loop_max, points+(loop_max+1)*(loop_max+2)/2))
+    { printf ("main: Error %d in init_triangle_array\n", i); exit (i); }
 
-  /* Calculate triangle vertex indices */
-  if (i=init_triangle_vertices (loop_max, verts))
+  /* Calculate triangle vertex indices for both arrays */
+  if (i=init_triangle_vertices (loop_max, verts, 0))
+    { printf ("main: Error %d in init_triangle_vertices\n", i); exit (i); }
+  if (i=init_triangle_vertices (loop_max, verts + loop_max*loop_max*3,
+                                (loop_max+1)*(loop_max+2)/2))
     { printf ("main: Error %d in init_triangle_vertices\n", i); exit (i); }
 
@@ -64 +69 @@
     points[index].G =
       free_energy (points[index].C2, points[index].C3, T, &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);
 
-  /* Scale free energy values to (0->1) */
-  if (i=scale_energy_array ((loop_max+1)*(loop_max+2)/2, points,
-                              0., 0., 1., 0., NULL, NULL))
+  /* Scale all free energy values to (0->1) */
+  if (i=scale_energy_array ((loop_max+1)*(loop_max+2), points,
+                              0., -1.5, 1., 1., NULL, NULL))
     { printf ("main: Error %d in scale_triangle_array\n", i); exit (i); }
 
@@ -73 +82 @@
   if (i=GeomviewDisplayTriangleCOFF
       (pfd, "Ternary Free Energy", "tfe", "shading smooth",
-       (loop_max+1)*(loop_max+2)/2, points, loop_max*loop_max, verts))
+       (loop_max+1)*(loop_max+2), points, loop_max*loop_max*2, verts))
     { printf ("main: Error %d in Geomview Display\n", i); exit (i); }
 
-  if (i=qhullCalcHull (3, (loop_max+1)*(loop_max+2)/2, points, &hullnumverts,
+  /* Calculate the lower convex hull */
+  if (i=qhullCalcHull (3, (loop_max+1)*(loop_max+2), points, &hullnumverts,
                        &hullverts, &qh_version))
     { printf ("main: qhullCalcHull returned %d\n", i); exit (i); }
@@ -113 +123 @@
   if (i=GeomviewDisplayTriangleCOFF
       (pfd, "Binodal and Tie Lines", "ech", "-face +edge",
-       (loop_max+1)*(loop_max+2)/2, points, hullnumverts, hullverts))
+       (loop_max+1)*(loop_max+2), points, hullnumverts, hullverts))
     { printf ("main: Error %d in Geomview Display\n", i); exit (i); }
 

trunk/matml/src/ternary/ternary.h

@@ -104 +104 @@
 /* From book.c */
 int init_triangle_array (int resolution, ternary_point *points);
-int init_triangle_vertices (int resolution, int *vertex_array);
+int init_triangle_vertices (int resolution, int *vertex_array, int offset);
 int scale_energy_array (int num_points, ternary_point *points,
                         double y0, double G0, double y1, double G1,