Changeset 961e9c for util

Timestamp:

Jan 31, 2010, 5:43:36 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

4737be

Parents:

09ed91

Message:

FIX: NanoCreator - GCD() failed on zero arguments, fixed length of tubes.

• BUGFIX: GCD() did not check for its arguments being zero before division.
• FIX: The length of the constructed tubes did not match theoretical values (from printout of www.atomistix.com table)
  • The problem was that the found (c,d) values were not divided by their GCD values. Hence, NTs became too long.
• Nanotubes (12,m) now are all confirmed with respect to radius, length and atom count against the atomistix.com table

Location:

util/src

Files:

• NanoCreator.c (modified) (6 diffs)
• NanoCreator.h (modified) (1 diff)

util/src/NanoCreator.c

@@ -520 +520 @@
 {
   int c;
+  if ((a == 0) && (b == 0))
+    return 1;
+  else if (a == 0)
+    return b;
+  else if (b == 0)
+    return a;
   do {
     c = a % b;        /* Rest of integer divison */
@@ -677 +683 @@
   char *CellBuffer = NULL, *SheetBuffer = NULL, *TubeBuffer = NULL, *bufptr = NULL;
   double *randomness = NULL, percentage; // array with percentages for presence in sheet and beyond
-  int i,j, ggT;
+  int i,j, ggT, ggTsmall;
   int length;
 
@@ -876 +882 @@
 
     do {
-      fprintf(stdout, "\nNow specify the two natural numbers (m n) defining the chiral angle, \nif the result is crap, try flipping to (m,n): ");
+      fprintf(stdout, "\nNow specify the two natural numbers (n m) defining the chiral angle, \nif the result is crap, try flipping to (n,m): ");
       fscanf(stdin, "%d %d", &chiral[0], &chiral[1]);
-      ggT = GCD(2*chiral[1]+chiral[0],2*chiral[0]+chiral[1]);
+      ggTsmall = GCD(chiral[0],chiral[1]);
+      ggT = GCD(2*chiral[0]+chiral[1],2*chiral[1]+chiral[0]);
+      fprintf(stdout, "Greatest Common Denominator of (n, m) is %d\n", ggTsmall);
       fprintf(stdout, "Greatest Common Denominator of (2n+m, 2m+n) is %d\n", ggT);
       fprintf(stdout, "chiral0: %d\tchiral1: %d\n", chiral[0], chiral[1]);
       for (i=0;i<NDIM;i++) {
-        Tubevector[axis[0]][i] = (double)chiral[0] * Vector[axis[0]][i] + (double)chiral[1] * Vector[axis[1]][i];
-        //Tubevector[axis[0]][i] = chiral[0] * Vector[axis[0]][i] + chiral[1] * Vector[axis[1]][i];
+//        Tubevector[axis[0]][i] = (double)chiral[0] * Vector[axis[0]][i] + (double)chiral[1] * Vector[axis[1]][i];
+        Tubevector[axis[0]][i] = chiral[0] * Vector[axis[0]][i] + chiral[1] * Vector[axis[1]][i];
         //Tubevector[axis[0]][i] = (2.*chiral[0]+chiral[1])/(double)ggT * Vector[axis[0]][i] + (-chiral[0]-2.*chiral[1])/(double)ggT * Vector[axis[1]][i];
         //Tubevector[axis[1]][i] = -chiral[1] * Vector[axis[0]][i] + chiral[0] * Vector[axis[1]][i];
-        Tubevector[axis[1]][i] = (double)chiral[0] * OrthoVector[axis[0]][i] - (double)chiral[1] * OrthoVector[axis[1]][i];
+//        Tubevector[axis[1]][i] = (double)chiral[0] * OrthoVector[axis[0]][i] - (double)chiral[1] * OrthoVector[axis[1]][i];
+        Tubevector[axis[1]][i] = (2.*chiral[0]+chiral[1])/(double)ggT * Vector[axis[0]][i] + (-chiral[0]-2.*chiral[1])/(double)ggT * Vector[axis[1]][i];
         //Tubevector[axis[1]][i] = (-chiral[0]-2.*chiral[1])/(double)ggT * Vector[axis[0]][i] + (2.*chiral[0]+chiral[1])/(double)ggT * Vector[axis[1]][i];
 //        fprintf(stderr, "Tubevector[axis[0]][i] = (double)chiral[0] * Vector[axis[0]][i] + (double)chiral[1] * Vector[axis[1]][i]\n = %lg * %lg + %lg * %lg = %lg + %lg = %lg\n\n",
@@ -926 +935 @@
         x1 = gsl_vector_get(u,0)*(double)i;
         x2 = gsl_vector_get(u,1)*(double)i;
-        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-6) && ( fabs( ((int)(x2+x2/fabs(x2)*.5)) - (x2) ) < 1e-6 )) {
@@ -933 +941 @@
         }
       }
-      fprintf(stdout, "(c,d) = (%lg,%lg)\n",gsl_vector_get(u,0), gsl_vector_get(u,1));
-
-      // get length
+      x1 = fabs(gsl_vector_get(u,0));
+      x2 = fabs(gsl_vector_get(u,1));
+      fprintf(stdout, "(c,d) = (%lg,%lg)\n",((int)(x1+x1/fabs(x1)*.5)), ((int)(x2+x2/fabs(x2)*.5)));
+      j = GCD(((int)(x1+x1/fabs(x1)*.5)), ((int)(x2+x2/fabs(x2)*.5)));
+      fprintf(stdout, "GCD(%d,%d) = %i", ((int)(x1+x1/fabs(x1)*.5)), ((int)(x2+x2/fabs(x2)*.5)), j);
+      for (i=0;i<2;i++)
+        gsl_vector_set(u,i, gsl_vector_get(u,i)/(double)j);
+        // get length
       double x[NDIM];
       for (i=0;i<NDIM;i++)
@@ -1325 +1338 @@
               fprintf(SheetFile, "%s\t%5.5lg\t%5.5lg\t%5.5lg\n", atombuffer[nr].name, coord[0], coord[1], coord[2]);
               // rotate to align the sheet in xy plane
-              x1 = coord[0]*cos(-angle) + coord[1] * sin(-angle);
-              x2 = coord[0]*(-sin(-angle)) + coord[1] * cos(-angle);
+              x1 = coord[0]*cos(angle) + coord[1] * sin(angle);
+              x2 = coord[0]*(-sin(angle)) + coord[1] * cos(angle);
               x3 = coord[2];
               fprintf(SheetFileAligned, "%s\t%5.5lg\t%5.5lg\t%5.5lg\n", atombuffer[nr].name, x1, x2, x3);

util/src/NanoCreator.h

@@ -2 +2 @@
 #define NANOCREATOR_H_
 
-#define MYEPSILON 1e-13
+#define MYEPSILON 1e-1
 
 struct Atoms