Constant volume works. CAVEAT: in centermass I had to recalculate all norma...

Samo Penic

2014-04-30 3de2893d882d2c407375146376fbf9bb54f33e8b

Constant volume works. CAVEAT: in centermass I had to recalculate all normals of triangles again! This could influence behaviour of the system.

 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;

 src/frame.c

@@ -3,6 +3,8 @@
#include "cell.h"
#include "frame.h"


#include "triangle.h"
ts_bool centermass(ts_vesicle *vesicle){
    ts_uint i,j, n=vesicle->vlist->n;
    ts_vertex **vtx=vesicle->vlist->vtx;
@@ -44,6 +46,11 @@
    vesicle->cm[1]=0.0;
    vesicle->cm[2]=0.0;

    for(i=0;i<vesicle->tlist->n;i++){
        triangle_normal_vector(vesicle->tlist->tria[i]);
    }


    return TS_SUCCESS;
}


 src/tape

@@ -17,7 +17,7 @@
pressure=0.0

#Constant volume constraint (0 disable constant volume, 1 enable)
constvolswitch=1
constvolswitch=0
constvolprecision=1e-14



 src/timestep.c

@@ -32,11 +32,16 @@
    for(i=start_iteration;i<inititer+iterations;i++){
        vmsr=0.0;
        bfsr=0.0;
/*    vesicle_volume(vesicle);
    fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume); */
        for(j=0;j<mcsweeps;j++){
            single_timestep(vesicle, &vmsrt, &bfsrt);
            vmsr+=vmsrt;
            bfsr+=bfsrt;
        }
/*
    vesicle_volume(vesicle);
    fprintf(stderr,"Volume after TS=%1.16e\n", vesicle->volume); */
        vmsr/=(ts_double)mcsweeps;
        bfsr/=(ts_double)mcsweeps;
        centermass(vesicle);
@@ -87,6 +92,8 @@
}

ts_bool single_timestep(ts_vesicle *vesicle,ts_double *vmsr, ts_double *bfsr){
//    vesicle_volume(vesicle);
//    fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume);
    ts_bool retval;
    ts_double rnvec[3];
    ts_uint i,j, b;
@@ -105,6 +112,7 @@
        //find a bond and return a pointer to a bond...
        //call single_bondflip_timestep...
        retval=single_bondflip_timestep(vesicle,vesicle->blist->bond[b],rnvec);
       //     b++; retval=TS_FAIL;
    if(retval==TS_SUCCESS) bfsrcnt++;        
    }

@@ -131,6 +139,8 @@
//    printf("Bondflip success rate in one sweep: %d/%d=%e\n", cnt,3*vesicle->blist->n,(double)cnt/(double)vesicle->blist->n/3.0);
    *vmsr=(ts_double)vmsrcnt/(ts_double)vesicle->vlist->n;
    *bfsr=(ts_double)bfsrcnt/(ts_double)vesicle->vlist->n/3.0;
//    vesicle_volume(vesicle);
//    fprintf(stderr,"Volume after TS=%1.16e\n", vesicle->volume);
    return TS_SUCCESS;
}


 src/vertexmove.c

@@ -150,7 +150,7 @@
    //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())