Polymers thermicaly move now! HArmonic potential added.

Miha

2014-02-06 fedf2b217113800a15f367e111e2dbcad4a3c92c

 src/triangle.c

@@ -147,11 +147,13 @@
        //fatal("In triangle_remove_neighbour: Specified neighbour does not exist for given triangle",3);
    }
    tria->neigh_no--;
//   fprintf(stderr,"*** tria_number=%d\n",tria->neigh_no);
    tria->neigh=(ts_triangle **)realloc(tria->neigh,tria->neigh_no*sizeof(ts_triangle *));
   if(tria->neigh == NULL){
      fatal("Reallocation of memory failed during removal of vertex neighbour in triangle_remove_neighbour",100);
   }
/* we repeat the procedure for neighbour */
   j=0;
    for(i=0;i<ntria->neigh_no;i++){
        if(ntria->neigh[i]!=tria){
            ntria->neigh[j]=ntria->neigh[i];
@@ -163,6 +165,7 @@
        //fatal("In triangle_remove_neighbour: Specified neighbour does not exist for given triangle",3);
    }
    ntria->neigh_no--;
//   fprintf(stderr,"*** ntria_number=%d\n",ntria->neigh_no);
    ntria->neigh=(ts_triangle **)realloc(ntria->neigh,ntria->neigh_no*sizeof(ts_triangle *));
   if(ntria->neigh == NULL){
      fatal("Reallocation of memory failed during removal of vertex neighbour in triangle_remove_neighbour",100);
@@ -194,12 +197,12 @@
  */
ts_bool triangle_normal_vector(ts_triangle *tria){
   ts_double x21,x31,y21,y31,z21,z31,xden;
   x21=tria->vertex[1]->data->x - tria->vertex[0]->data->x;
   x31=tria->vertex[2]->data->x - tria->vertex[0]->data->x;
   y21=tria->vertex[1]->data->y - tria->vertex[0]->data->y;
   y31=tria->vertex[2]->data->y - tria->vertex[0]->data->y;
   z21=tria->vertex[1]->data->z - tria->vertex[0]->data->z;
   z31=tria->vertex[2]->data->z - tria->vertex[0]->data->z;
   x21=tria->vertex[1]->x - tria->vertex[0]->x;
   x31=tria->vertex[2]->x - tria->vertex[0]->x;
   y21=tria->vertex[1]->y - tria->vertex[0]->y;
   y31=tria->vertex[2]->y - tria->vertex[0]->y;
   z21=tria->vertex[1]->z - tria->vertex[0]->z;
   z31=tria->vertex[2]->z - tria->vertex[0]->z;

   tria->xnorm=y21*z31 - z21*y31;
   tria->ynorm=z21*x31 - x21*z31;
@@ -219,6 +222,18 @@
   tria->xnorm=tria->xnorm/xden;
   tria->ynorm=tria->ynorm/xden;
   tria->znorm=tria->znorm/xden;   

/*  Here it is an excellent point to recalculate volume of the triangle and
 *  store it into datastructure. Volume is required at least by constant volume
 *  calculation of vertex move and bondflip and spherical harmonics. */
    tria->volume=(tria->vertex[0]->x+ tria->vertex[1]->x + tria->vertex[2]->x) * tria->xnorm + 
       (tria->vertex[0]->y+ tria->vertex[1]->y + tria->vertex[2]->y) * tria->ynorm + 
    (tria->vertex[0]->z+ tria->vertex[1]->z + tria->vertex[2]->z) * tria->znorm;
    tria->volume=-xden*tria->volume/18.0;
/*  Also, area can be calculated in each triangle */
    tria->area=xden/2;


   return TS_SUCCESS;
}