#include #include #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 #include "vertexmove.h" ts_bool single_verticle_timestep(ts_vesicle *vesicle,ts_vertex *vtx,ts_double *rn){ ts_uint i; ts_double dist; ts_vertex *tvtx=(ts_vertex *)malloc(sizeof(ts_vertex)); tvtx->data=init_vertex_data(); ts_bool retval; ts_uint cellidx; ts_double xold,yold,zold; ts_double delta_energy,oenergy; ts_vertex *ovtx; //randomly we move the temporary vertex tvtx->data->x=vtx->data->x+vesicle->stepsize*(2.0*rn[0]-1.0); tvtx->data->y=vtx->data->y+vesicle->stepsize*(2.0*rn[1]-1.0); tvtx->data->z=vtx->data->z+vesicle->stepsize*(2.0*rn[2]-1.0); //check we if some length to neighbours are too much for(i=0;idata->neigh_no;i++){ dist=vtx_distance_sq(tvtx,vtx->data->neigh[i]); if(dist<1.0 || dist>vesicle->dmax) return TS_FAIL; } fprintf(stderr,"Was here!\n"); //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){ return TS_FAIL; } //if all the tests are successful, then we update the vertex position xold=vtx->data->x; yold=vtx->data->y; zold=vtx->data->z; ovtx=malloc(sizeof(ts_vertex)); vtx_copy(ovtx,vtx); vtx->data->x=tvtx->data->x; vtx->data->y=tvtx->data->y; vtx->data->z=tvtx->data->z; delta_energy=0; //update the normals of triangles that share bead i. for(i=0;idata->tristar_no;i++) triangle_normal_vector(vtx->data->tristar[i]); //energy and curvature energy_vertex(vtx); delta_energy=vtx->data->xk*(vtx->data->energy - ovtx->data->energy); //the same is done for neighbouring vertices for(i=0;idata->neigh_no;i++){ oenergy=vtx->data->neigh[i]->data->energy; energy_vertex(vtx->data->neigh[i]); delta_energy+=vtx->data->neigh[i]->data->xk*(vtx->data->neigh[i]->data->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->data->x=xold; vtx->data->y=yold; vtx->data->z=zold; //update the normals of triangles that share bead i. for(i=0;idata->tristar_no;i++) triangle_normal_vector(vtx->data->tristar[i]); //energy and curvature energy_vertex(vtx); //the same is done for neighbouring vertices for(i=0;idata->neigh_no;i++) energy_vertex(vtx->data->neigh[i]); free(ovtx->data->bond_length); free(ovtx->data->bond_length_dual); free(ovtx); return TS_FAIL; } } //END MONTE CARLOOOOOOO //TODO: change cell occupation if necessary! free(ovtx->data->bond_length); free(ovtx->data->bond_length_dual); free(ovtx); return TS_SUCCESS; }