Isak's proposal for stretching energy calculation, take 1

Samo Penic

2018-06-21 620ba72765eda244ca3f3806b8ad709929e74b3c

 src/vertexmove.c

@@ -22,6 +22,7 @@
    ts_bool retval; 
    ts_uint cellidx; 
    ts_double delta_energy, delta_energy_cv,oenergy,dvol=0.0, darea=0.0, dstretchenergy=0.0;
    ts_double temp_area=0.0; //for stretching
    ts_double costheta,sintheta,phi,r;
   //This will hold all the information of vtx and its neighbours
   ts_vertex backupvtx[20], *constvol_vtx_moved=NULL, *constvol_vtx_backup=NULL;
@@ -115,7 +116,13 @@
    }
   //stretching energy 1 of 3
   if(vesicle->tape->stretchswitch==1){
      for(i=0;i<vtx->tristar_no;i++) dstretchenergy-=vtx->tristar[i]->energy;
      temp_area=vesicle->area;
      dstretchenergy-=stretchenergy2(vesicle->area,vesicle->tlist->a0*vesicle->tlist->n);
      for(i=0;i<vtx->tristar_no;i++){
         temp_area-=vtx->tristar[i]->area;
      }
      //0.5*vesicle->tape->xkA0*pow((vesicle->area-vesicle->tlist->a0*vesicle->tlist->n),2)/(vesicle->tlist->a0*vesicle->tlist->n);
      //for(i=0;i<vtx->tristar_no;i++) dstretchenergy-=vtx->tristar[i]->energy;
   }
    delta_energy=0;
    
@@ -197,10 +204,12 @@

   //stretching energy 2 of 3
   if(vesicle->tape->stretchswitch==1){
      for(i=0;i<vtx->tristar_no;i++){ 
         stretchenergy(vesicle, vtx->tristar[i]);
         dstretchenergy+=vtx->tristar[i]->energy;
      for(i=0;i<vtx->tristar_no;i++){
         temp_area+=vtx->tristar[i]->area; 
         }
      dstretchenergy+=stretchenergy2(temp_area,vesicle->tlist->a0*vesicle->tlist->n);
      dstretchenergy=0.5*vesicle->tape->xkA0*dstretchenergy;
		
   }

   delta_energy+=dstretchenergy;   
@@ -235,13 +244,13 @@
   
    //update the normals of triangles that share bead i.
   for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
   //stretching energy 3 of 3
/*   //stretching energy 3 of 3
   if(vesicle->tape->stretchswitch==1){
      for(i=0;i<vtx->tristar_no;i++){ 
         stretchenergy(vesicle,vtx->tristar[i]);
         }
   }

*/
//    fprintf(stderr, "before vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z);
    if(vesicle->tape->constvolswitch == 1){
        constvolumerestore(constvol_vtx_moved,constvol_vtx_backup);
@@ -272,6 +281,10 @@
    if(vesicle->tape->constareaswitch==2){
        vesicle->area+=darea;
    }
   //stretching energy 3 of 3
   if(vesicle->tape->stretchswitch==1){
      vesicle->area=temp_area;
   }
//   if(oldcellidx);
    //END MONTE CARLOOOOOOO
//    vesicle_volume(vesicle);