Changeset 335

Timestamp:

03/26/08 18:45:18 (8 months ago)

Author:

powell

Message:

Better free energy clipping procedure.

Files:

• trunk/matml/src/ternary/qhull.c (modified) (2 diffs)

trunk/matml/src/ternary/qhull.c

@@ -42 +42 @@
                    int *numfacets, int **facetverts, char **version)
 {
-  int i;
+  int i, corner1, corner2, corner3;
   coordT *qpoints;
   facetT *facet;
@@ -60 +60 @@
       qpoints[3*i]   = (coordT) points[i].C2;
       qpoints[3*i+1] = (coordT) points[i].C3;
-      /* TODO: find corners and clip at that plane, not just G=0 */
-      qpoints[3*i+2] = (coordT) fmin (points[i].G, 0.);
+
+      if (points[i].C2 == 0. && points[i].C3 == 0.)
+        corner1 = i;
+      if (points[i].C2 == 0. && points[i].C3 == 1.)
+        corner2 = i;
+      if (points[i].C2 == 1. && points[i].C3 == 0.)
+        corner3 = i;
     }
+
+  /* Clip the free energy at the plane given by the corners */
+  for (i=0; i<numpoints; i++)
+    qpoints[3*i+2] = (coordT)
+      fmin (points[i].G, points[corner1].G +
+            (points[corner2].G-points[corner1].G) * points[i].C3 +
+            (points[corner3].G-points[corner1].G) * points[i].C2);
 
   qh_init_A (stdin, stdout, stderr, 0, NULL);