Changeset 2086 for branches/newmole/source/newton_step.cpp

Timestamp:

05/19/08 12:39:03 (8 months ago)

Author:

rjrw

Message:

Merged from trunk r2078:2085

Files:

• branches/newmole/source/newton_step.cpp (modified) (2 diffs)

branches/newmole/source/newton_step.cpp

@@ -93 +93 @@
                                 b1vec[i] = ervals[i];
                         }
+                        //fprintf(ioQQQ,"Chem ");
                         merror = solve_system(amat,b1vec,n);
                         error0 = error1;
@@ -287 +288 @@
                 // fprintf(stdout,"Err %d %g\n",k,maxerr);
                 getrs_wrapper('N',n,1,&lufac[0],n,&ipiv[0],&err[0],n,&merror);
+                if (0)
+                {
+                        // Quick-and-dirty condition number estimate
+                        // see Golub & Van Loan, 3rd Edn, p128
+                        double maxb=0., maxe=0.;
+                        for (i=0;i<n;i++)
+                        {
+                                if (fabs(b[i])>maxb)
+                                        maxb = fabs(b[i]);
+                                if (fabs(err[i])>maxe)
+                                        maxe = fabs(err[i]);
+                        }
+                        if (k == 0)
+                        {
+                                fprintf(ioQQQ,"Condition %g\n",1e16*maxe/maxb);
+                        }
+                }
                 for (i=0;i<n;i++)
                 {