Added possibility of internal pegs. It can break the system however

Samo Penic

2016-07-11 e984829db39b2778e4f66c34524329ad09749c45

 src/constvol.c

@@ -1,3 +1,4 @@
/* vim: set ts=4 sts=4 sw=4 noet : */
#include<stdlib.h>
#include<stdio.h>
#include<string.h>
@@ -12,7 +13,7 @@
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=3;
    ts_uint Ntries=100;
   ts_vertex *backupvtx;
    ts_double Rv, dh, dvol, volFirst, voldiff, oenergy,delta_energy;
    backupvtx=(ts_vertex *)calloc(sizeof(ts_vertex),10);
@@ -20,13 +21,22 @@
    for(i=0;i<Ntries;i++){
        vtxind=rand() % vesicle->vlist->n;
        vtx_moved=vesicle->vlist->vtx[vtxind];
        /* chosen vertex must not be a nearest neighbour. TODO: probably must
        /* chosen vertex must not be a nearest neighbour. WASTODO: probably must.
         * DONE: solved below, when using different algorithm.
         * extend search in case of bondflip */
        if(vtx_moved==vtx_avoid) continue;
/*        if(vtx_moved==vtx_avoid) continue;
        for(j=0;j<vtx_moved->neigh_no;j++){
            if(vtx_moved->neigh[j]==vtx_avoid) continue;
        }
         
*/
/* different check of nearest neighbour (and second nearest neighbour) check.
 * Checking the distance between vertex and vertex to be moved to assure
 * constant volume. Solves upper todo problem. */

        if(vtx_distance_sq(vtx_moved,vtx_avoid)<16.0*vesicle->dmax){
            continue;
        }
        
       memcpy((void *)&backupvtx[0],(void *)vtx_moved,sizeof(ts_vertex));

        //move vertex in specified direction. first try, test move!
@@ -36,16 +46,16 @@
       vtx_moved->y=vtx_moved->y*(1.0-dh/Rv);
       vtx_moved->z=vtx_moved->z*(1.0-dh/Rv);


//SKIPPING FIRST CHECK of CONSTRAINTS. This is not a final move.
        //check for constraints
          if(constvolConstraintCheck(vesicle, vtx_moved)==TS_FAIL){
/*          if(constvolConstraintCheck(vesicle, vtx_moved)==TS_FAIL){
          vtx_moved=memcpy((void *)vtx_moved,(void *)&backupvtx[0],sizeof(ts_vertex));
            continue;
        }
//            continue;
                break;
        }  */
        // 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;
@@ -86,13 +96,11 @@
       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]);
            continue;
//            continue;
                break;
        }

        dvol=volFirst;
@@ -104,6 +112,10 @@
        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 +171,11 @@
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;