Changeset bd3839

Timestamp:

Jun 22, 2008, 9:57:06 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

73bc6b

Parents:

e2f3fde

Message:

increase epsilons for finding integer factor a bit and added check whether found TubeVectors are really orthogonal and abort if not

File:

• util/src/NanoCreator.c (modified) (6 diffs)

util/src/NanoCreator.c

@@ -919 +919 @@
         x3 = 
         fprintf(stdout, "%d: %d\t%d vs. %lg\t%lg\n",i, ((int)(x1+x1/fabs(x1)*.5)), ((int)(x2+x2/fabs(x2)*.5)), (x1), (x2));
-        if (( fabs( ((int)(x1+x1/fabs(x1)*.5)) - (x1) ) < 1e-3) && ( fabs( ((int)(x2+x2/fabs(x2)*.5)) - (x2) ) < 1e-3 )) {
+        if (( fabs( ((int)(x1+x1/fabs(x1)*.5)) - (x1) ) < 1e-6) && ( fabs( ((int)(x2+x2/fabs(x2)*.5)) - (x2) ) < 1e-6 )) {
           gsl_blas_dscal((double)i, u);
           break;
@@ -944 +944 @@
       gsl_vector_set(v,1,(double)chiral[1]);
       gsl_blas_dgemv(CblasNoTrans, 1.0, M, u, 0.0, eval);
-      gsl_blas_dgemv(CblasTrans, 1.0, M, v, 0.0, u);
+      gsl_blas_dgemv(CblasNoTrans, 1.0, M, v, 0.0, u);
       x1=1.;
       gsl_blas_ddot(u,eval,&x1);
@@ -956 +956 @@
       gsl_vector_free(u);
       gsl_eigen_symmv_free(w);
+      
+      if (fabs(x1) > 1e-6) {
+        fprintf(stderr,"Resulting TubeVectors of axis %d and %d and not orthogonal, aborting.\n", axis[0], axis[1]);
+        return(128);
+      }
+        
       
       angle = Projection(Tubevector[axis[1]], Vector[axis[0]]);
@@ -1098 +1104 @@
       x3 = 
       fprintf(stdout, "%d: %d\t%d vs. %lg\t%lg\n",i, ((int)(x1+x1/fabs(x1)*.5)), ((int)(x2+x2/fabs(x2)*.5)), (x1), (x2));
-      if (( fabs( ((int)(x1+x1/fabs(x1)*.5)) - (x1) ) < 1e-3) && ( fabs( ((int)(x2+x2/fabs(x2)*.5)) - (x2) ) < 1e-3 )) {
+      if (( fabs( ((int)(x1+x1/fabs(x1)*.5)) - (x1) ) < 1e-6) && ( fabs( ((int)(x2+x2/fabs(x2)*.5)) - (x2) ) < 1e-6 )) {
         gsl_blas_dscal((double)i, u);
         break;
@@ -1123 +1129 @@
     gsl_vector_set(v,1,(double)chiral[1]);
     gsl_blas_dgemv(CblasNoTrans, 1.0, M, u, 0.0, eval);
-    gsl_blas_dgemv(CblasTrans, 1.0, M, v, 0.0, u);
+    gsl_blas_dgemv(CblasNoTrans, 1.0, M, v, 0.0, u);
     x1=1.;
     gsl_blas_ddot(u,eval,&x1);
@@ -1135 +1141 @@
     gsl_vector_free(u);
     gsl_eigen_symmv_free(w);    
+
+    if (fabs(x1) > 1e-6) {
+      fprintf(stderr,"Resulting TubeVectors of axis %d and %d and not orthogonal, aborting.\n", axis[0], axis[1]);
+      return(128);
+    }
 
     // retrieve seed ...