Constant volume in bondflip need lots of debugging

Samo Penic

2014-04-29 fbcbdf4093644e43688d9a44d6553d7153d8a2eb

 src/constvol.c

@@ -9,15 +9,15 @@
#include "vertex.h"
#include "cell.h"

ts_bool constvolume(ts_vesicle *vesicle, ts_vertex *vtx_avoid, ts_double Vol, ts_double *retEnergy, ts_vertex *vtx_moved, ts_vertex *vtx_backup){

ts_bool constvolume(ts_vesicle *vesicle, ts_vertex *vtx_avoid, ts_double Vol, ts_double *retEnergy, ts_vertex **vtx_moved_retval, ts_vertex **vtx_backup){
    ts_vertex *vtx_moved;
    ts_uint vtxind,i,j;
    ts_uint Ntries=20;
   ts_vertex *backupvtx;
    ts_double Rv, dh, dvol, voldiff, oenergy,delta_energy;

    backupvtx=(ts_vertex *)calloc(sizeof(ts_vertex),10);

    ts_double l0 = (1.0 + sqrt(vesicle->dmax))/2.0; //make this a global constant if necessary
    for(i=0;i<Ntries;i++){
        vtxind=rand() % vesicle->vlist->n;
        vtx_moved=vesicle->vlist->vtx[vtxind];
@@ -26,21 +26,24 @@
        for(j=0;j<vtx_moved->neigh_no;j++){
            if(vtx_moved->neigh[j]==vtx_avoid) continue;
        }
        
         
       memcpy((void *)&backupvtx[0],(void *)vtx_moved,sizeof(ts_vertex));
        //move vertex in specified direction. first try, test move!

        Rv=sqrt(pow(vtx_moved->x,2)+pow(vtx_moved->y,2)+pow(vtx_moved->z,2));
        dh=2*Rv*vesicle->dmax/sqrt(3);
       vtx_moved->x=vtx_moved->x*(1-dh/Rv);
       vtx_moved->y=vtx_moved->y*(1-dh/Rv);
       vtx_moved->z=vtx_moved->z*(1-dh/Rv);
        dh=2.0*Vol/(sqrt(3.0)*l0*l0);
//        fprintf(stderr,"Prej (x,y,z)=(%e,%e,%e).\n",vtx_moved->x,vtx_moved->y,vtx_moved->z);
       vtx_moved->x=vtx_moved->x*(1.0-dh/Rv);
       vtx_moved->y=vtx_moved->y*(1.0-dh/Rv);
       vtx_moved->z=vtx_moved->z*(1.0-dh/Rv);
//        fprintf(stderr,"Potem (x,y,z)=(%e,%e,%e). Vol=%e\n",vtx_moved->x,vtx_moved->y,vtx_moved->z,Vol);

        //check for constraints
          if(constvolConstraintCheck(vesicle, vtx_moved)==TS_FAIL){
          vtx_moved=memcpy((void *)vtx_moved,(void *)&backupvtx[0],sizeof(ts_vertex));
            continue;
        }
//        fprintf(stderr,"Sprejet.\n");

        // All checks OK!

@@ -69,7 +72,8 @@
                delta_energy+=vtx_moved->neigh[i]->xk*(vtx_moved->neigh[i]->energy-oenergy);
            }
            *retEnergy=delta_energy;
            vtx_backup=backupvtx;
            *vtx_backup=backupvtx;
            *vtx_moved_retval=vtx_moved;
            return TS_SUCCESS;
        }        
        //do it again ;)
@@ -100,7 +104,8 @@
                delta_energy+=vtx_moved->neigh[i]->xk*(vtx_moved->neigh[i]->energy-oenergy);
            }
            *retEnergy=delta_energy;
            vtx_backup=backupvtx;
            *vtx_backup=backupvtx;
            *vtx_moved_retval=vtx_moved;
            return TS_SUCCESS;
        }        

@@ -145,16 +150,23 @@

ts_bool constvolumerestore(ts_vertex *vtx_moved,ts_vertex *vtx_backup){
    ts_uint j;
    for(j=0;j<vtx_moved->neigh_no;j++){
    memcpy((void *)vtx_moved,(void *)&vtx_backup[0],sizeof(ts_vertex));
     for(j=0;j<vtx_moved->neigh_no;j++){
               memcpy((void *)vtx_moved->neigh[j],(void *)&vtx_backup[j+1],sizeof(ts_vertex));
           }
           vtx_moved=memcpy((void *)vtx_moved,(void *)&vtx_backup[0],sizeof(ts_vertex));

   }
    free(vtx_backup);
    return TS_SUCCESS;
}

ts_bool constvolumeaccept(ts_vertex *vtx_moved, ts_vertex *vtx_backup){

ts_bool constvolumeaccept(ts_vesicle *vesicle,ts_vertex *vtx_moved, ts_vertex *vtx_backup){
    ts_bool retval;
   ts_uint cellidx=vertex_self_avoidance(vesicle, vtx_moved);
    if(vtx_moved->cell!=vesicle->clist->cell[cellidx]){
      retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx_moved);
      if(retval==TS_SUCCESS) cell_remove_vertex(vtx_backup[0].cell,vtx_moved);
		
   }
    free(vtx_backup);

    return TS_SUCCESS;
}