Trisurf Monte Carlo simulator
Samo Penic
2014-04-29 b2fa8c6b55c420c079f285224f8d56ed03939767
src/constvol.c
@@ -15,7 +15,6 @@
    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++){
@@ -25,6 +24,11 @@
        for(j=0;j<vtx_moved->neigh_no;j++){
            if(vtx_moved->neigh[j]==vtx_avoid) continue;
/*            for(k=0;k<vtx_moved->neigh[j]->neigh_no;k++){
                if(vtx_moved->neigh[j]->neigh[k]==vtx_avoid) continue;
            }
*/
        }
         
       memcpy((void *)&backupvtx[0],(void *)vtx_moved,sizeof(ts_vertex));
@@ -46,8 +50,8 @@
//        fprintf(stderr,"Sprejet.\n");
        // All checks OK!
            fprintf(stderr, "Step 1 success\n");
        // doing second and final move.
        for(j=0;j<vtx_moved->neigh_no;j++){
           memcpy((void *)&backupvtx[j+1],(void *)vtx_moved->neigh[j],sizeof(ts_vertex));
       }
@@ -74,8 +78,10 @@
            *retEnergy=delta_energy;
            *vtx_backup=backupvtx;
            *vtx_moved_retval=vtx_moved;
            fprintf(stderr, "Preliminary success\n");
            return TS_SUCCESS;
        }        
            fprintf(stderr, "Step 2 success\n");
        //do it again ;)
        dh=Vol*dh/dvol;
      vtx_moved=memcpy((void *)vtx_moved,(void *)&backupvtx[0],sizeof(ts_vertex));
@@ -91,7 +97,16 @@
            continue;
        }
        dvol=0.0;
        for(j=0;j<vtx_moved->tristar_no;j++){
            dvol-=vtx_moved->tristar[j]->volume;
            triangle_normal_vector(vtx_moved->tristar[j]);
            dvol+=vtx_moved->tristar[j]->volume;
        }
            fprintf(stderr, "Step 3a success voldiff=%e\n",voldiff);
        voldiff=dvol-Vol;
            fprintf(stderr, "Step 3b success voldiff=%e\n",voldiff);
        if(fabs(voldiff)/vesicle->volume < vesicle->tape->constvolprecision){
            //calculate energy, return change in energy...
            oenergy=vtx_moved->energy;
@@ -106,12 +121,14 @@
            *retEnergy=delta_energy;
            *vtx_backup=backupvtx;
            *vtx_moved_retval=vtx_moved;
            fprintf(stderr, "DVOL=%e\n",voldiff);
            return TS_SUCCESS;
        }        
    }
    free(backupvtx);
            fprintf(stderr, "fail\n");
    return TS_FAIL;
}