Changeset 388

Timestamp:

09/11/08 06:30:18 (2 months ago)

Author:

powell

Message:

Parameters to avoid recalculating free energies when not necessary.

Files:

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

trunk/matml/src/ternary/freenergy.c

@@ -320 +320 @@
 
   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>.
+  zero without setting the efunc value in the points, -2 to use values already
+  stored in each entry of the
+  +latex+{\tt points}
+  +html+ <tt>points</tt>
+  array.
 
   int derivs Flag indicating whether to also calculate and store free energy
@@ -345 +347 @@
         (eparams+thefunc)->G3_C*(T-(eparams+thefunc)->T0);
     }
+  else if (efunc == -1)
+    {
+      thefunc = 0;
+      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++)
     {
-      if (efunc<0)
+      if (points[i].efunc != efunc || points[i].T != T || points[i].P != P)
         {
-          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);
-        }
-      else
-        points[i].efunc = thefunc;
-
-      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+thefunc);
-
-      if (derivs)
-        {
-          points[i].G2 =_G2 (C1,points[i].C2,points[i].C3, G1,G2,G3, T,P,
-                             eparams+thefunc);
-          points[i].G3 =_G3 (C1,points[i].C2,points[i].C3, G1,G2,G3, T,P,
-                             eparams+thefunc);
-          points[i].G22=_G22(C1,points[i].C2,points[i].C3, G1,G2,G3, T,P,
-                             eparams+thefunc);
-          points[i].G33=_G33(C1,points[i].C2,points[i].C3, G1,G2,G3, T,P,
-                             eparams+thefunc);
-          points[i].G23=_G23(C1,points[i].C2,points[i].C3, G1,G2,G3, T,P,
-                             eparams+thefunc);
+          if (efunc == -2)
+            {
+              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;
+          points[i].G = _G (C1,points[i].C2,points[i].C3, G1,G2,G3, T, P,
+                            eparams+thefunc);
+
+          if (derivs)
+            {
+              points[i].G2 =_G2 (C1,points[i].C2,points[i].C3, G1,G2,G3, T,P,
+                                 eparams+thefunc);
+              points[i].G3 =_G3 (C1,points[i].C2,points[i].C3, G1,G2,G3, T,P,
+                                 eparams+thefunc);
+              points[i].G22=_G22(C1,points[i].C2,points[i].C3, G1,G2,G3, T,P,
+                                 eparams+thefunc);
+              points[i].G33=_G33(C1,points[i].C2,points[i].C3, G1,G2,G3, T,P,
+                                 eparams+thefunc);
+              points[i].G23=_G23(C1,points[i].C2,points[i].C3, G1,G2,G3, T,P,
+                                 eparams+thefunc);
+            }
+
+          /*+ Mark the energy function, temperature and pressure at which these
+            values are valid +*/
+          if (efunc >= 0 && derivs)
+            {
+              points[i].efunc = thefunc;
+              points[i].T = T;
+              //points[i].P = P;
+            }
+          /*else
+            {
+              points[i].efunc = -1;
+              points[i].T = points[i].P = -1.;
+              }*/
         }
     }