Full write of constant volume plugin

Samo Penic

2019-03-08 2afc2f4f1dd89518995f1b5a539aea932aecab65

Full write of constant volume plugin

 src/general.h

@@ -314,8 +314,8 @@
    ts_double (*vm_energy_after_prepare)(void *vesicle, ts_vertex *vtx);
    ts_double (*vm_energy_after_execute)(void *vesicle, ts_vertex *vtx);
    ts_double (*vm_before_montecarlo_constraint)(void *vesicle, ts_vertex *vtx, ts_vertex *old_vtx);
    ts_double (*vm_new_state_accepted)(void *vesicle, ts_vertex *vtx);
    ts_double (*vm_new_state_rejected)(void *vesicle, ts_vertex *vtx);
    ts_double (*vm_new_state_accepted)(void *vesicle, ts_vertex *vtx, ts_vertex *old_vtx);
    ts_double (*vm_new_state_rejected)(void *vesicle, ts_vertex *vtx, ts_vertex *old_vtx);
    void (*cleanup)(void);
} ts_plugin_function;

@@ -346,6 +346,7 @@
    ts_plugin_chain *vm_energy_before_prepare;
    ts_plugin_chain *vm_energy_after_execute;
    ts_plugin_chain *vm_before_montecarlo_constraint;
    ts_plugin_chain *vm_new_state_accepted;
    ts_plugin_chain *cleanup;
} ts_plugin_chains;


 src/plugins.c

@@ -171,6 +171,9 @@
        if(plist->plugin[i]->function->vm_before_montecarlo_constraint!=NULL){
            plist->chain->vm_before_montecarlo_constraint=plugin_to_chain(plist->chain->vm_before_montecarlo_constraint, plist->plugin[i]);
        }
        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]);
        }
    }
    plist->n=number_of_plugins;
    return plist;

 src/plugins/constant_volume.c

@@ -57,16 +57,12 @@
        if(fabs(vesicle->volume+data->dvol-data->V0)>data->epsvol) return TS_FAIL;
    }
    return TS_SUCCESS;
//    if(vesicle->tape->constvolswitch==2){
//    /*check whether the dvol is gt than epsvol */
//        if(fabs(vesicle->volume+data->dvol-data->V0)>data->epsvol) return TS_FAIL;
//This part doesn't work as expected yet. Delta_energy_cv shoould be accounted for in the total energy change.
}

/*    }else if(vesicle->tape->constvolswitch == 1){
    retval=constvolume(vesicle, vtx, -dvol, &delta_energy_cv, &constvol_vtx_moved,&constvol_vtx_backup);
    if(retval==TS_FAIL){ // if we couldn't move the vertex to assure constant volume
        return TS_FAIL;
    } */
        return TS_SUCCESS;

void vm_new_state_accepted(ts_vesicle *vesicle, ts_vertex *vtx, ts_vertex *old_vtx){
    if(vesicle->tape->constvolswitch >0){
        plugin_data *data=(plugin_data *)vesicle->plist->pointer->plugin->details->data;
        vesicle->volume+=data->dvol;
    }
}

 src/vertexmove.c

@@ -23,7 +23,7 @@
    ts_double delta_energy, oenergy,dvol=0.0, 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;
    ts_vertex backupvtx[20]; // *constvol_vtx_moved=NULL, *constvol_vtx_backup=NULL;
    memcpy((void *)&backupvtx[0],(void *)vtx,sizeof(ts_vertex));

    //random move in a sphere with radius stepsize:
@@ -202,9 +202,9 @@
    }

//    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);
    }
//    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);
@@ -224,18 +224,27 @@

    if(vesicle->tape->constvolswitch == 2){
    vesicle->volume+=dvol;
    } else
    if(vesicle->tape->constvolswitch == 1){
        constvolumeaccept(vesicle,constvol_vtx_moved,constvol_vtx_backup);
    }



    if(vesicle->tape->constareaswitch==2){
        vesicle->area+=darea;
    }
//    if(oldcellidx);
    //END MONTE CARLOOOOOOO
//    vesicle_volume(vesicle);
//    fprintf(stderr,"Volume after success=%1.16e\n", vesicle->volume);


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





    return TS_SUCCESS;
}