#include<stdlib.h>
|
#include<math.h>
|
#include "general.h"
|
#include "vertex.h"
|
#include "bond.h"
|
#include "triangle.h"
|
#include "vesicle.h"
|
#include "energy.h"
|
#include "timestep.h"
|
#include "cell.h"
|
//#include "io.h"
|
#include<stdio.h>
|
#include "vertexmove.h"
|
#include <string.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 xold,yold,zold;
|
ts_double delta_energy,oenergy;
|
ts_vertex *ovtx;
|
ts_vertex *tvtx=(ts_vertex *)calloc(1,sizeof(ts_vertex));
|
|
//This will hold all the information of vtx and its neighbours
|
ts_vertex **backupvtx=(ts_vertex **)calloc(vtx->neigh_no+1,sizeof(ts_vertex *));
|
|
//randomly we move the temporary vertex
|
tvtx->x=vtx->x+vesicle->stepsize*(2.0*rn[0]-1.0);
|
tvtx->y=vtx->y+vesicle->stepsize*(2.0*rn[1]-1.0);
|
tvtx->z=vtx->z+vesicle->stepsize*(2.0*rn[2]-1.0);
|
//check we if some length to neighbours are too much
|
for(i=0;i<vtx->neigh_no;i++){
|
dist=vtx_distance_sq(tvtx,vtx->neigh[i]);
|
if(dist<1.0 || dist>vesicle->dmax) {
|
vtx_free(tvtx);
|
// fprintf(stderr,"Fail 1, dist=%f, vesicle->dmax=%f\n", dist, vesicle->dmax);
|
return TS_FAIL;
|
}
|
}
|
//self avoidance check with distant vertices
|
cellidx=vertex_self_avoidance(vesicle, tvtx);
|
//check occupation number
|
retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx,tvtx);
|
if(retval==TS_FAIL){
|
vtx_free(tvtx);
|
// fprintf(stderr,"Fail 2\n");
|
return TS_FAIL;
|
}
|
|
|
//if all the tests are successful, then we update the vertex position
|
backupvtx[0]=(ts_vertex *)malloc(sizeof(ts_vertex));
|
backupvtx[0]=(ts_vertex *)memcpy((void *)backupvtx[0],(void *)vtx,sizeof(ts_vertex));
|
|
for(i=0;i<vtx->neigh_no;i++){
|
backupvtx[i+1]=(ts_vertex *)malloc(sizeof(ts_vertex));
|
backupvtx[i+1]=memcpy((void *)backupvtx[i+1],(void *)vtx->neigh[i],sizeof(ts_vertex));
|
}
|
// fprintf(stderr,"CREATED\n");
|
|
|
// xold=vtx->x;
|
// yold=vtx->y;
|
// zold=vtx->z;
|
ovtx=malloc(sizeof(ts_vertex));
|
vtx_copy(ovtx,vtx);
|
vtx->x=tvtx->x;
|
vtx->y=tvtx->y;
|
vtx->z=tvtx->z;
|
|
delta_energy=0;
|
//update the normals of triangles that share bead i.
|
for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
|
//energy and curvature
|
energy_vertex(vtx);
|
delta_energy=vtx->xk*(vtx->energy - ovtx->energy);
|
//the same is done for neighbouring vertices
|
for(i=0;i<vtx->neigh_no;i++){
|
oenergy=vtx->neigh[i]->energy;
|
energy_vertex(vtx->neigh[i]);
|
delta_energy+=vtx->neigh[i]->xk*(vtx->neigh[i]->energy-oenergy);
|
}
|
// fprintf(stderr, "DE=%f\n",delta_energy);
|
//MONTE CARLOOOOOOOO
|
if(delta_energy>=0){
|
#ifdef TS_DOUBLE_DOUBLE
|
if(exp(-delta_energy)< drand48() )
|
#endif
|
#ifdef TS_DOUBLE_FLOAT
|
if(expf(-delta_energy)< (ts_float)drand48())
|
#endif
|
#ifdef TS_DOUBLE_LONGDOUBLE
|
if(expl(-delta_energy)< (ts_ldouble)drand48())
|
#endif
|
{
|
//not accepted, reverting changes
|
// vtx->x=xold;
|
// vtx->y=yold;
|
// vtx->z=zold;
|
|
vtx=memcpy((void *)vtx,(void *)backupvtx[0],sizeof(ts_vertex));
|
free(backupvtx[0]);
|
for(i=0;i<vtx->neigh_no;i++){
|
vtx->neigh[i]=memcpy((void *)vtx->neigh[i],(void *)backupvtx[i+1],sizeof(ts_vertex));
|
free(backupvtx[i+1]);
|
}
|
free(backupvtx);
|
// fprintf(stderr,"Reverted\n");
|
|
//update the normals of triangles that share bead i.
|
for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
|
//energy and curvature
|
// energy_vertex(vtx);
|
//the same is done for neighbouring vertices
|
// for(i=0;i<vtx->neigh_no;i++) energy_vertex(vtx->neigh[i]);
|
// free(ovtx->bond_length);
|
free(ovtx->bond_length_dual);
|
free(ovtx);
|
vtx_free(tvtx);
|
|
return TS_FAIL;
|
}
|
}
|
//END MONTE CARLOOOOOOO
|
|
//TODO: change cell occupation if necessary!
|
// fprintf(stderr,"Success!!\n");
|
free(ovtx->bond_length);
|
free(ovtx->bond_length_dual);
|
free(ovtx);
|
vtx_free(tvtx);
|
free(backupvtx[0]);
|
for(i=0;i<vtx->neigh_no;i++){
|
free(backupvtx[i+1]);
|
}
|
free(backupvtx);
|
// fprintf(stderr,"Accepted\n");
|
return TS_SUCCESS;
|
}
|
