An attempt of adding hard constraints plugin to the simulator. It seems it ...

Samo Penic

2019-02-27 51b4f09bca802c4941700c78c5733ce968ddc7c6

 src/vertexmove.c

@@ -9,16 +9,15 @@
#include "energy.h"
#include "timestep.h"
#include "cell.h"
//#include "io.h"
#include "io.h"
#include<stdio.h>
#include "vertexmove.h"
#include <string.h>
#include "constvol.h"
#include "plugins.h"

ts_bool single_verticle_timestep(ts_vesicle *vesicle,ts_vertex *vtx,ts_double *rn){
    ts_uint i;
    ts_double dist;
    ts_bool retval; 
    ts_uint cellidx; 
    ts_double delta_energy, delta_energy_cv,oenergy,dvol=0.0, darea=0.0, dstretchenergy=0.0;
@@ -26,21 +25,6 @@
   //This will hold all the information of vtx and its neighbours
   ts_vertex backupvtx[20], *constvol_vtx_moved=NULL, *constvol_vtx_backup=NULL;
   memcpy((void *)&backupvtx[0],(void *)vtx,sizeof(ts_vertex));

   //Some stupid tests for debugging cell occupation!
/*        cellidx=vertex_self_avoidance(vesicle, vtx);
   if(vesicle->clist->cell[cellidx]==vtx->cell){
      fprintf(stderr,"Idx match!\n");
   } else {
      fprintf(stderr,"***** Idx don't match!\n");
      fatal("ENding.",1);
   }
*/

       //temporarly moving the vertex
//   vtx->x=vtx->x+vesicle->stepsize*(2.0*rn[0]-1.0);
//       vtx->y=vtx->y+vesicle->stepsize*(2.0*rn[1]-1.0);
//       vtx->z=vtx->z+vesicle->stepsize*(2.0*rn[2]-1.0);

//random move in a sphere with radius stepsize:
   r=vesicle->stepsize*rn[0];
@@ -51,24 +35,6 @@
   vtx->y=vtx->y+r*sintheta*sin(phi);
   vtx->z=vtx->z+r*costheta;


//distance with neighbours check
    for(i=0;i<vtx->neigh_no;i++){
        dist=vtx_distance_sq(vtx,vtx->neigh[i]);
        if(dist<1.0 || dist>vesicle->dmax) {
          vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
          return TS_FAIL;
      }
    }

// Distance with grafted poly-vertex check:	
   if(vtx->grafted_poly!=NULL){
      dist=vtx_distance_sq(vtx,vtx->grafted_poly->vlist->vtx[0]);
        if(dist<1.0 || dist>vesicle->dmax) {
      vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
      return TS_FAIL;
      }
   }

// TODO: Maybe faster if checks only nucleus-neighboring cells
// Nucleus penetration check:
@@ -97,16 +63,16 @@
      }
   }
//#undef SQ
//self avoidance check with distant vertices
   cellidx=vertex_self_avoidance(vesicle, vtx);
   //check occupation number
   retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);

    if(retval==TS_FAIL){
      vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
        return TS_FAIL;
    } 
   
/* Entry point for plugin vm_hard_constraint() function */
   for(i=0; i<vesicle->plist->n;i++){
      retval = vesicle->plist->plugin[i]->function->vm_hard_constraint(vesicle,vtx,&backupvtx[0]);
      if(retval==TS_FAIL){
         vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
         return TS_FAIL;
      }
   }

 
//if all the tests are successful, then energy for vtx and neighbours is calculated
   for(i=0;i<vtx->neigh_no;i++){
@@ -280,6 +246,7 @@
   //accepted   
 //   fprintf(stderr,"MC accepted\n");
//   oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
   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);