Many new plugins :D

Samo Penic

2019-02-28 b5cd8cc72380e9ca576ec942753391df85a2a436

 src/vertexmove.c

@@ -9,96 +9,52 @@
#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;
    ts_double delta_energy, delta_energy_cv,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;
   memcpy((void *)&backupvtx[0],(void *)vtx,sizeof(ts_vertex));
    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);
   }
*/
    //random move in a sphere with radius stepsize:
    r=vesicle->stepsize*rn[0];
    phi=rn[1]*2*M_PI;
    costheta=2*rn[2]-1;
    sintheta=sqrt(1-pow(costheta,2));
    vtx->x=vtx->x+r*sintheta*cos(phi);
    vtx->y=vtx->y+r*sintheta*sin(phi);
    vtx->z=vtx->z+r*costheta;

       //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];
   phi=rn[1]*2*M_PI;
   costheta=2*rn[2]-1;
   sintheta=sqrt(1-pow(costheta,2));
   vtx->x=vtx->x+r*sintheta*cos(phi);
   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) {
// plane confinement check whether the new position of vertex will be out of bounds
   if(vesicle->tape->plane_confinement_switch){
      if(vtx->z>vesicle->confinement_plane.z_max || vtx->z<vesicle->confinement_plane.z_min){
      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:
//#define SQ(x) x*x
if(vesicle->R_nucleus>0.0){
   if ((vtx->x-vesicle->nucleus_center[0])*(vtx->x-vesicle->nucleus_center[0])+ (vtx->y-vesicle->nucleus_center[1])*(vtx->y-vesicle->nucleus_center[1]) + (vtx->z-vesicle->nucleus_center[2])*(vtx->z-vesicle->nucleus_center[2]) < vesicle->R_nucleus){
      vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
      return TS_FAIL;
   }
} else if(vesicle->R_nucleusX>0.0){
//   fprintf(stderr,"DEBUG, (Rx, Ry,Rz)^2=(%f,%f,%f)\n",vesicle->R_nucleusX, vesicle->R_nucleusY, vesicle->R_nucleusZ);
//   if (SQ(vtx->x-vesicle->nucleus_center[0])/vesicle->R_nucleusX + SQ(vtx->y-vesicle->nucleus_center[1])/vesicle->R_nucleusY + SQ(vtx->z-vesicle->nucleus_center[2])/vesicle->R_nucleusZ < 1.0){
   if ((vtx->x-vesicle->nucleus_center[0])*(vtx->x-vesicle->nucleus_center[0])/vesicle->R_nucleusX + (vtx->y-vesicle->nucleus_center[1])*(vtx->y-vesicle->nucleus_center[1])/vesicle->R_nucleusY + (vtx->z-vesicle->nucleus_center[2])*(vtx->z-vesicle->nucleus_center[2])/vesicle->R_nucleusZ < 1.0){
//   if (SQ(vtx->x)/vesicle->R_nucleusX + SQ(vtx->y)/vesicle->R_nucleusY + SQ(vtx->z)/vesicle->R_nucleusZ < 1.0){
      vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
      return TS_FAIL;
/* Entry point for plugin vm_hard_constraint() function */
   ts_plugin_chain *ptr=vesicle->plist->chain->vm_hard_constraint;
   while(ptr!=NULL){
      retval = ptr->plugin->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;
      }
      ptr=ptr->next;
   }

}
//#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;
    } 
   
 
//if all the tests are successful, then energy for vtx and neighbours is calculated
   for(i=0;i<vtx->neigh_no;i++){
@@ -113,9 +69,13 @@
      for(i=0;i<vtx->tristar_no;i++) darea-=vtx->tristar[i]->area;
    
    }

   //stretching energy 1 of 3
   if(vesicle->tape->stretchswitch==1){
      for(i=0;i<vtx->tristar_no;i++) dstretchenergy-=vtx->tristar[i]->energy;
   }
    delta_energy=0;
    


//    vesicle_volume(vesicle);
//    fprintf(stderr,"Volume in the beginning=%1.16e\n", vesicle->volume);

@@ -189,6 +149,19 @@
    delta_energy+=delta_energy_cv;
//    fprintf(stderr,"Denergy after=%e\n",delta_energy);
    }
/* Vertices with spontaneous curvature may have spontaneous force perpendicular to the surface of the vesicle. additional delta energy is calculated in this function */
   delta_energy+=direct_force_energy(vesicle,vtx,backupvtx);

   //stretching energy 2 of 3
   if(vesicle->tape->stretchswitch==1){
      for(i=0;i<vtx->tristar_no;i++){ 
         stretchenergy(vesicle, vtx->tristar[i]);
         dstretchenergy+=vtx->tristar[i]->energy;
         }
   }

   delta_energy+=dstretchenergy;	
		
/* No poly-bond energy for now!
   if(vtx->grafted_poly!=NULL){
      delta_energy+=
@@ -196,6 +169,22 @@
         pow(sqrt(vtx_distance_sq(&backupvtx[0], vtx->grafted_poly->vlist->vtx[0])-1),2)) *vtx->grafted_poly->k;
   }
*/

// plane confinement energy due to compressing force
   if(vesicle->tape->plane_confinement_switch){
      if(vesicle->confinement_plane.force_switch){
         //substract old energy
         if(abs(vesicle->tape->plane_d/2.0-vesicle->confinement_plane.z_max)>1e-10) {
            delta_energy-=vesicle->tape->plane_F / pow(vesicle->confinement_plane.z_max-backupvtx[0].z,2);
            delta_energy+=vesicle->tape->plane_F / pow(vesicle->confinement_plane.z_max-vtx->z,2);
         }
         if(abs(-vesicle->tape->plane_d/2.0-vesicle->confinement_plane.z_min)>1e-10) {
            delta_energy-=vesicle->tape->plane_F / pow(vesicle->confinement_plane.z_min-backupvtx[0].z,2);
            delta_energy+=vesicle->tape->plane_F / pow(vesicle->confinement_plane.z_min-vtx->z,2);
         }
      }
   }

//   fprintf(stderr, "DE=%f\n",delta_energy);
    //MONTE CARLOOOOOOOO
//   if(vtx->c!=0.0) printf("DE=%f\n",delta_energy);
@@ -219,6 +208,12 @@
   
    //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++){ 
         stretchenergy(vesicle,vtx->tristar[i]);
         }
   }

//    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){
@@ -233,6 +228,7 @@
   //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);