added rotate_global function

src/rotation.c

@@ -18,12 +18,12 @@ void sphericToxyz(float *x, float *y, float *z, float x0, float y0, float z0, fl
 struct pdb_values* rotate_global(struct pdb_values* pdb, struct pdb_values* pdbR, struct pdb_values* newPDB, float R, float theta, float phi, float alpha,float beta,float gamma){
     /* This function aims at rotating the pdb parameter and gets its new coordinates
      * in the newPDB parameter.
-     * Let the N axis the rotation of the x axis around the z axis by an alpha angle.
-     * Let the Z axis the rotation of the z axis around the N axis by a beta angle.
+     * Let the N axis the rotation of the x axis about the z axis by an alpha angle.
+     * Let the Z axis the rotation of the z axis about the N axis by a beta angle.
      *
      * The xyz system is centered on the center of mass of the pdb parameter.
-     * We then rotate the pdb by an alpha angle around the axis z, then by a beta
-     * angle around the axis N and finally by a gamma angle around the axis Z.
+     * We then rotate the pdb by an alpha angle about the axis z, then by a beta
+     * angle about the axis N and finally by a gamma angle about the axis Z.
      * The following image available on wikipedia can help to understand the scheme :
      * https://upload.wikimedia.org/wikipedia/commons/thumb/a/a1/Eulerangles.svg/300px-Eulerangles.svg.png
      */
@@ -38,20 +38,19 @@ struct pdb_values* rotate_global(struct pdb_values* pdb, struct pdb_values* pdbR
     float c_g=cos(gamma),s_g=sin(gamma);
 
 
-    /* TODO : This needs to be updated to match global settings */
+    /* Coordinates of the N axis */
     float xN = c_a;
     float yN = s_a;
     float zN = 0;
 
     /* The coordinates of the unit vector for the axis Z can be computed as such :
-     * TODO : To be updated as well !
-     *  xZ : -s_a0 * c_b0
-     *  yZ :  c_a0 * c_b0
-     *  zZ :  s_b0
+     *  xZ : c_b
+     *  yZ : c_a * s_b
+     *  zZ : s_a * s_b
      */
-    float xZ = 0;
-    float yZ = 0;
-    float zZ = 0;
+    float xZ = c_b;
+    float yZ = c_a * s_b;
+    float zZ = s_a * s_b;
 
     if(newPDB == NULL){
         newPDB = allocate_pdb(pdb->nbRes);
@@ -246,8 +245,8 @@ struct pdb_values* rotate_sophie(struct pdb_values* pdb, struct pdb_values* pdbR
 void getAnglesFromCA1andCA5_sophie(struct pdb_values* pdb, float* alpha, float* beta, float* gamma){
     /* In this function, we first need to find the initial angles alpha and beta that correspond
      * to the angles alpha and beta for the first CA of the protein.
-     * Then, we need to apply a rotation alpha around the axis Z, then a rotation beta
-     * around the axis X on the fifth atom CA of the protein.
+     * Then, we need to apply a rotation alpha about the axis Z, then a rotation beta
+     * about the axis X on the fifth atom CA of the protein.
      * The coordinates of the then rotated atom CA 5 will give us the initial angle gamma
      */