Trisurf Monte Carlo simulator
Samo Penic
2014-05-06 7d5e22d9eda3020e8b2b3fd8a70f25306561b401
src/constvol.c
@@ -43,9 +43,6 @@
        }
        // All checks OK!
        for(j=0;j<vtx_moved->neigh_no;j++){
           memcpy((void *)&backupvtx[j+1],(void *)vtx_moved->neigh[j],sizeof(ts_vertex));
       }
        dvol=0.0;
        for(j=0;j<vtx_moved->tristar_no;j++){
            dvol-=vtx_moved->tristar[j]->volume;
@@ -86,9 +83,6 @@
       vtx_moved->z=vtx_moved->z*(1-dh/Rv);
        //check for constraints
        if(constvolConstraintCheck(vesicle, vtx_moved)==TS_FAIL){
           for(j=0;j<vtx_moved->neigh_no;j++){
               memcpy((void *)vtx_moved->neigh[j],(void *)&backupvtx[j+1],sizeof(ts_vertex));
           }
           vtx_moved=memcpy((void *)vtx_moved,(void *)&backupvtx[0],sizeof(ts_vertex));
            //also, restore normals
            for(j=0;j<vtx_moved->tristar_no;j++) triangle_normal_vector(vtx_moved->tristar[j]);
@@ -104,6 +98,10 @@
        if(fabs(voldiff)/vesicle->volume < vesicle->tape->constvolprecision){
            //calculate energy, return change in energy...
//            fprintf(stderr, "Constvol success! %e\n",voldiff);
            for(j=0;j<vtx_moved->neigh_no;j++){
           memcpy((void *)&backupvtx[j+1],(void *)vtx_moved->neigh[j],sizeof(ts_vertex));
           }
            oenergy=vtx_moved->energy;
            energy_vertex(vtx_moved);
            delta_energy=vtx_moved->xk*(vtx_moved->energy - oenergy);
@@ -159,10 +157,11 @@
ts_bool constvolumerestore(ts_vertex *vtx_moved,ts_vertex *vtx_backup){
    ts_uint 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));
   }
    for(j=0;j<vtx_moved->tristar_no;j++) triangle_normal_vector(vtx_moved->tristar[j]);
     for(j=0;j<vtx_moved->neigh_no;j++){
              // memcpy((void *)vtx_moved->neigh[j],(void *)&vtx_backup[j+1],sizeof(ts_vertex));
                 energy_vertex(vtx_moved->neigh[j]);
   }
    free(vtx_backup);
    return TS_SUCCESS;