Full write of constant volume plugin

Samo Penic

2019-03-08 7522b886602380764ce76f1d2244fad11bd1054f

Full write of constant volume plugin

 src/general.h

@@ -347,6 +347,7 @@
    ts_plugin_chain *vm_energy_after_execute;
    ts_plugin_chain *vm_before_montecarlo_constraint;
    ts_plugin_chain *vm_new_state_accepted;
    ts_plugin_chain *vm_new_state_rejected;
    ts_plugin_chain *cleanup;
} ts_plugin_chains;


 src/plugins.c

@@ -174,6 +174,9 @@
        if(plist->plugin[i]->function->vm_new_state_accepted!=NULL){
            plist->chain->vm_new_state_accepted=plugin_to_chain(plist->chain->vm_new_state_accepted, plist->plugin[i]);
        }
        if(plist->plugin[i]->function->vm_new_state_rejected!=NULL){
            plist->chain->vm_new_state_rejected=plugin_to_chain(plist->chain->vm_new_state_rejected, plist->plugin[i]);
        }
    }
    plist->n=number_of_plugins;
    return plist;

 src/vertexmove.c

@@ -20,7 +20,7 @@
    ts_uint i;
    ts_bool retval; 
    ts_uint cellidx; 
    ts_double delta_energy, oenergy,dvol=0.0, darea=0.0, dstretchenergy=0.0;
    ts_double delta_energy, oenergy, darea=0.0, dstretchenergy=0.0;
    ts_double costheta,sintheta,phi,r;
    //This will hold all the information of vtx and its neighbours
    ts_vertex backupvtx[20]; // *constvol_vtx_moved=NULL, *constvol_vtx_backup=NULL;
@@ -185,8 +185,7 @@
        if(expl(-delta_energy)< (ts_ldouble)drand48())
#endif
    {
    //not accepted, reverting changes
  //  fprintf(stderr,"MC failed\n");
/*************************************************** MC step rejected **************************************************************/
    vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
    for(i=0;i<vtx->neigh_no;i++){
        vtx->neigh[i]=memcpy((void *)vtx->neigh[i],(void *)&backupvtx[i+1],sizeof(ts_vertex));
@@ -194,6 +193,7 @@
    
    //update the normals of triangles that share bead i.
   for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);

    //stretching energy 3 of 3
    if(vesicle->tape->stretchswitch==1){
        for(i=0;i<vtx->tristar_no;i++){ 
@@ -201,31 +201,26 @@
            }
    }

//    fprintf(stderr, "before vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z);
//    if(vesicle->tape->constvolswitch == 1){
//        constvolumerestore(constvol_vtx_moved,constvol_vtx_backup);
//    }
//    fprintf(stderr, "after vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z);
//    vesicle_volume(vesicle);
//    fprintf(stderr,"Volume after fail=%1.16e\n", vesicle->volume);


/* Entry point for plugin vm_before_montecarlo_constraint() function */
    vesicle->plist->pointer=vesicle->plist->chain->vm_new_state_rejected;
    while(vesicle->plist->pointer!=NULL){
        vesicle->plist->pointer->plugin->function->vm_new_state_rejected(vesicle,vtx, &backupvtx[0]);
        vesicle->plist->pointer=vesicle->plist->pointer->next;
    }
/* End of vm_before_montecarlo_constraint() */


    return TS_FAIL; 
    }
}
    //accepted	
 //   fprintf(stderr,"MC accepted\n");
//    oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
/*************************************************** MC step accepted **************************************************************/
    cellidx=vertex_self_avoidance(vesicle, vtx);
    if(vtx->cell!=vesicle->clist->cell[cellidx]){
        retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
//        if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
        if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx[0].cell,vtx);
		
    }

    if(vesicle->tape->constvolswitch == 2){
    vesicle->volume+=dvol;
    } 



    if(vesicle->tape->constareaswitch==2){
@@ -241,14 +236,13 @@
    }
/* End of vm_before_montecarlo_constraint() */





    return TS_SUCCESS;
}





ts_bool single_poly_vertex_move(ts_vesicle *vesicle,ts_poly *poly,ts_vertex *vtx,ts_double *rn){
    ts_uint i;
    ts_bool retval;