Changeset 471 for trunk/matml

Timestamp:

10/05/2009 07:06:45 PM (3 years ago)

Author:

powell

Message:

Opening 0.5 with new arbitrary polynomials in free energy function.

Location:

trunk/matml/src/ternary

Files:

• ChangeLog (modified) (1 diff)
• configure.in (modified) (1 diff)
• freenergy.c (modified) (7 diffs)
• freenergy.h (modified) (2 diffs)
• square.c (modified) (1 diff)
• ternary.c (modified) (1 diff)

trunk/matml/src/ternary/ChangeLog

@@ +1 @@
+ternary (0.5.0) unstable; urgency=low
+
+  * New arbitrary polynomial terms in the free energy functions.
+
+ --
+
 ternary (0.4.0) unstable; urgency=low
 

trunk/matml/src/ternary/configure.in

@@ -3 +3 @@
 
 AM_CONFIG_HEADER(config.h)
-AM_INIT_AUTOMAKE(ternary, 0.4.0)
-RELEASE_DATE="June 18, 2009"
+AM_INIT_AUTOMAKE(ternary, 0.5.0)
+RELEASE_DATE="when it's ready"
 AC_SUBST(RELEASE_DATE)
 

trunk/matml/src/ternary/freenergy.c

@@ -83 +83 @@
     + eparams->Omega2345*C2*C3*(1.-C2)*(1.-C3);
 
-  /* And this folds in the Gaussians +*/
+  /* This adds the polynomials */
+  for (i=0; i<eparams->n_poly; i++)
+    ret += (eparams->poly) [i].coeff * pow (C1, (eparams->poly) [i].n1) *
+      pow (C2, (eparams->poly) [i].n2) * pow (C3, (eparams->poly) [i].n3);
+
+  /* And this folds in the Gaussians */
   for (i=0; i<eparams->n_gauss; i++)
     ret += (eparams->gauss) [i].G *
@@ -151 +156 @@
     + eparams->Omega2345*C3*(1.-2.*C2)*(1.-C3);
 
+  for (i=0; i<eparams->n_poly; i++)
+    ret += (eparams->poly) [i].coeff * pow (C1, (eparams->poly) [i].n1-1) *
+      pow (C2, (eparams->poly) [i].n2-1) * pow (C3, (eparams->poly) [i].n3) *
+      ((eparams->poly) [i].n2 * C1 - (eparams->poly) [i].n1 * C2);
+
   for (i=0; i<eparams->n_gauss; i++)
     ret -= 2. * (eparams->gauss) [i].G * (C2-(eparams->gauss) [i].C2)
@@ -212 +222 @@
     + eparams->Omega2345*C2*(1.-C2)*(1.-2.*C3);
 
+  for (i=0; i<eparams->n_poly; i++)
+    ret += (eparams->poly) [i].coeff * pow (C1, (eparams->poly) [i].n1-1) *
+      pow (C2, (eparams->poly) [i].n2) * pow (C3, (eparams->poly) [i].n3-1) *
+      ((eparams->poly) [i].n3 * C1 - (eparams->poly) [i].n1 * C3);
+
   for (i=0; i<eparams->n_gauss; i++)
     ret -= 2. * (eparams->gauss) [i].G * (C3-(eparams->gauss) [i].C3)
@@ -271 +286 @@
     - eparams->Omega2345*2.*C3*(1.-C3);
 
+  for (i=0; i<eparams->n_poly; i++)
+    ret += (eparams->poly) [i].coeff * pow (C1, (eparams->poly) [i].n1-2) *
+      pow (C2, (eparams->poly) [i].n2-2) * pow (C3, (eparams->poly) [i].n3) *
+      ((eparams->poly) [i].n2 * ((eparams->poly) [i].n2 - 1) * C1 * C1
+       - 2. * (eparams->poly) [i].n1 * (eparams->poly) [i].n2 * C1 * C2
+       + (eparams->poly) [i].n1 * ((eparams->poly) [i].n1 - 1) * C2 * C2);
 
   for (i=0; i<eparams->n_gauss; i++)
@@ -333 +354 @@
     - eparams->Omega2345*2.*C2*(1.-C2);
 
+  for (i=0; i<eparams->n_poly; i++)
+    ret += (eparams->poly) [i].coeff * pow (C1, (eparams->poly) [i].n1-2) *
+      pow (C2, (eparams->poly) [i].n2) * pow (C3, (eparams->poly) [i].n3-2) *
+      ((eparams->poly) [i].n3 * ((eparams->poly) [i].n3 - 1) * C1 * C1
+       - 2. * (eparams->poly) [i].n1 * (eparams->poly) [i].n3 * C1 * C3
+       + (eparams->poly) [i].n1 * ((eparams->poly) [i].n1 - 1) * C3 * C3);
+
   for (i=0; i<eparams->n_gauss; i++)
     ret += 2. * (eparams->gauss) [i].G
@@ -393 +421 @@
     - eparams->Omega245*(1.-2.*C2) - eparams->Omega345*(1.-2.*C3)
     + eparams->Omega2345*(1.-2.*C2)*(1.-2.*C3);
+
+  for (i=0; i<eparams->n_poly; i++)
+    ret += (eparams->poly) [i].coeff * pow (C1, (eparams->poly) [i].n1-2) *
+      pow (C2, (eparams->poly) [i].n2-1) * pow (C3, (eparams->poly) [i].n3-1) *
+      ((eparams->poly) [i].n2 * (eparams->poly) [i].n3 * C1 * C1
+       - (eparams->poly) [i].n1 * (eparams->poly) [i].n3 * C1 * C2
+       - (eparams->poly) [i].n1 * (eparams->poly) [i].n2 * C1 * C3
+       + (eparams->poly) [i].n1 * ((eparams->poly) [i].n1 - 1) * C2 * C3);
 
   for (i=0; i<eparams->n_gauss; i++)
@@ -520 +556 @@
               points[i].G23=_G23(C1,points[i].C2,points[i].C3, G1,G2,G3, T,P,
                                  eparams+thefunc, flags);
-
               
           /*+ Mark the energy function, temperature and pressure at which these

trunk/matml/src/ternary/freenergy.h

@@ -50 +50 @@
 
 typedef struct {
+  double coeff; /*+ Coefficient +*/
+  double n1;    /*+ C1 exponent +*/
+  double n2;    /*+ C2 exponent +*/
+  double n3;    /*+ C3 exponent +*/
+} energy_polynomial; /*+ Polynomial free energy term structure +*/
+
+typedef struct {
   char *name;
   double C2; /*+ Composition at center of this Gaussian term +*/
@@ -82 +89 @@
   double Omega345; /*+ Species 3-4-5 regular solution interaction parameter +*/
   double Omega2345;/*+ Species 2-3-4-5 regular solution interaction parameter+*/
+  energy_polynomial *poly; /*+ Array of polynomial energy parameter structs +*/
+  int n_poly;      /*+ Number of polynomial energy terms +*/
   energy_gaussian *gauss; /*+ Array of Gaussian energy parameter structs +*/
   int n_gauss;     /*+ Number of Gaussian energy terms +*/

trunk/matml/src/ternary/square.c

@@ -40 +40 @@
   energy_params /* Solid, liquid */
     eparams0 = {"Solid", 1.,1., 0.,-.1,-.2, -1.,-1.1,-1.2, 0.,1.,1.,1.,1.,
-                -.5,2.,.2, 0.,-.1,-.2,.1,.2,-.1, &species,1},
+                -.5,2.,.2, 0.,-.1,-.2,.1,.2,-.1, NULL,0, &species,1},
     eparams1 = {"Liquid", 1.,1., .3,.1,-.1, -2.2,-2.,-1.8, 0.,1.,.67,1.,2.,
-                -.3,-.4,-.1, 0.,-.1,-.15,-.05,0.,.3, NULL,0},
+                -.3,-.4,-.1, 0.,-.1,-.15,-.05,0.,.3, NULL,0, NULL,0},
       allparams[2] = {eparams0, eparams1};
 

trunk/matml/src/ternary/ternary.c

@@ -36 +36 @@
   visual_point *tpoints=NULL;
   phase_boundary solid_spinodal, *allbounds=NULL;
+  energy_polynomial squarer = { -2., 1., 3., 2. };
   /* eparams: name, R,T0, G1@T0,G2,G3, C1,C2,C3, S1,S2,S3,S4,S5,
      O12,O13,O23, O123,O234,O235,O245,O345,O2345 gauss ptr, gauss number */
   energy_params /* Solid, liquid */
     eparams0 = {"Solid", 1.,1., 0.,-.1,-.2, -1.,-1.1,-1.2, 1.,.5,.2,0.,0.,
-                -.5,2.,.2, 0.,0.,0.,0.,0.,0., NULL,0},
+                -.5,2.,.2, 0.,0.,0.,0.,0.,0., &squarer,1, NULL,0},
     eparams1 = {"Liquid", 1.,1., .3,.1,-.1, -2.2,-2.,-1.8, 1.,1.,.67,0.,0.,
-                -.3,-.4,-.1, -.5,0.,0.,0.,0.,0., NULL,0},
+                -.3,-.4,-.1, -.5,0.,0.,0.,0.,0., NULL,0, NULL,0},
       allparams[2] = {eparams0, eparams1};