Added calculation of epsV.

Samo Penic

2014-09-10 a549778bfece819cf0b599168c571e400e6eb67d

 src/vertexmove.c

@@ -92,14 +92,14 @@
   memcpy((void *)&backupvtx[i+1],(void *)vtx->neigh[i],sizeof(ts_vertex));
   }

   if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch==1){
   if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch>0){
      for(i=0;i<vtx->tristar_no;i++) dvol-=vtx->tristar[i]->volume;
   };

    delta_energy=0;

 
//    fprintf(stderr,"Success for now.\n");
    
//    vesicle_volume(vesicle);
//    fprintf(stderr,"Volume in the beginning=%1.16e\n", vesicle->volume);

    //update the normals of triangles that share bead i.
    for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
@@ -113,11 +113,29 @@
        delta_energy+=vtx->neigh[i]->xk*(vtx->neigh[i]->energy-oenergy);
    }

   if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch == 1){
   if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch >0){
      for(i=0;i<vtx->tristar_no;i++) dvol+=vtx->tristar[i]->volume;
        if(vesicle->pswitch==1) delta_energy-=vesicle->pressure*dvol;
   };


   if(vesicle->tape->constvolswitch==2){
      /*check whether the dvol is gt than epsvol */
         //fprintf(stderr,"DVOL=%1.16e\n",dvol);
      if(fabs(vesicle->volume+dvol-V0)>epsvol){
         //restore old state.
          vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
              for(i=0;i<vtx->neigh_no;i++){
                 vtx->neigh[i]=memcpy((void *)vtx->neigh[i],(void *)&backupvtx[i+1],sizeof(ts_vertex));
              }
                  for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]); 
                  //fprintf(stderr,"fajlam!\n");
                  return TS_FAIL;
      }

   } else
//    vesicle_volume(vesicle);
//    fprintf(stderr,"Volume before=%1.16e\n", vesicle->volume);
   if(vesicle->tape->constvolswitch == 1){
        retval=constvolume(vesicle, vtx, -dvol, &delta_energy_cv, &constvol_vtx_moved,&constvol_vtx_backup);
        if(retval==TS_FAIL){ // if we couldn't move the vertex to assure constant volume
@@ -126,9 +144,16 @@
              vtx->neigh[i]=memcpy((void *)vtx->neigh[i],(void *)&backupvtx[i+1],sizeof(ts_vertex));
           }
            for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]); 
 //           fprintf(stderr,"fajlam!\n");
            return TS_FAIL;
        }
//    vesicle_volume(vesicle);
//    fprintf(stderr,"Volume after=%1.16e\n", vesicle->volume);
//    fprintf(stderr,"Volume after-dvol=%1.16e\n", vesicle->volume-dvol);
//    fprintf(stderr,"Denergy before=%e\n",delta_energy);
    
    delta_energy+=delta_energy_cv;
//    fprintf(stderr,"Denergy after=%e\n",delta_energy);
    }
/* No poly-bond energy for now!
   if(vtx->grafted_poly!=NULL){
@@ -141,7 +166,7 @@
    //MONTE CARLOOOOOOOO
    if(delta_energy>=0){
#ifdef TS_DOUBLE_DOUBLE
        if(exp(-delta_energy)< drand48() )
        if(exp(-delta_energy)< drand48())
#endif
#ifdef TS_DOUBLE_FLOAT
        if(expf(-delta_energy)< (ts_float)drand48())
@@ -160,9 +185,13 @@
    //update the normals of triangles that share bead i.
   for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(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);
    }
//    fprintf(stderr, "after vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z);
//    vesicle_volume(vesicle);
//    fprintf(stderr,"Volume after fail=%1.16e\n", vesicle->volume);
    return TS_FAIL; 
    }
}
@@ -176,11 +205,16 @@
      
   }

    if(vesicle->tape->constvolswitch == 2){
   vesicle->volume+=dvol;
    } else
    if(vesicle->tape->constvolswitch == 1){
        constvolumeaccept(vesicle,constvol_vtx_moved,constvol_vtx_backup);
    }
//   if(oldcellidx);
    //END MONTE CARLOOOOOOO
//    vesicle_volume(vesicle);
//    fprintf(stderr,"Volume after success=%1.16e\n", vesicle->volume);
    return TS_SUCCESS;
}