HEX rotation matrix

src/rotation.c

@@ -72,9 +72,9 @@ struct pdb_values* rotate_HEX(struct pdb_values* pdb, struct pdb_values* pdbR, s
     for(i=0;i<pdb->nbRes;i++){
         for(j=0;j<pdb->residues[i].nbAtom;j++){
 
-            xi = pdb->residues[i].x[j] - pdb->centerX;
-            yi = pdb->residues[i].y[j] - pdb->centerY;
-            zi = pdb->residues[i].z[j] - pdb->centerZ;
+            xi = pdb->residues[i].x[j]; // - pdb->centerX;
+            yi = pdb->residues[i].y[j]; // - pdb->centerY;
+            zi = pdb->residues[i].z[j]; // - pdb->centerZ;
 
 
             /* alpha rotation of the residue */
@@ -93,12 +93,16 @@ struct pdb_values* rotate_HEX(struct pdb_values* pdb, struct pdb_values* pdbR, s
             z3i = (xZ*zZ*(1.0-c_g)-yZ*s_g)*x2i + (yZ*zZ*(1.0-c_g)+xZ*s_g)*y2i + (zZ*zZ+(1.0-zZ*zZ)*c_g) *z2i;
 
 
+            x3i = (c_a*c_b*c_g-s_a*s_g) * xi + (-c_a*c_b*s_g-s_a*c_g) * yi + (c_a*s_b) * zi;
+            y3i = (c_a*s_g+s_a*c_b*c_g) * xi + (-s_a*c_b*s_g+c_a*c_g) * yi + (s_a*s_b) * zi;
+            z3i = (-s_b*c_g) * xi            + (s_b*s_g) * yi              + (c_b) * zi;
+
             /* Now the residue has been rotated, and we need to translate it
              * to its final destination
              */
-            newPDB->residues[i].x[j] = x3i + newX;
-            newPDB->residues[i].y[j] = y3i + newY;
-            newPDB->residues[i].z[j] = z3i + newZ;
+            newPDB->residues[i].x[j] = x3i + trans_X;
+            newPDB->residues[i].y[j] = y3i + trans_Y;
+            newPDB->residues[i].z[j] = z3i + trans_Z;
 
             /* We also translate the coordinates of the first and fifth CA, even
              * though they are not used afterwards. This is for the sake of