#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>
|
|
ts_bool single_bondflip_timestep(ts_vesicle *vesicle, ts_bond *bond, ts_double *rn){
|
/*c Vertex and triangle (lm and lp) indexing for bond flip:
|
c +----- k-------+ +----- k ------+
|
c |lm1 / | \ lp1 | |lm1 / \ lp1 |
|
c | / | \ | | / \ |
|
c |/ | \ | FLIP |/ lm \ |
|
c km lm | lp kp ---> km ---------- kp
|
c |\ | / | |\ lp / |
|
c | \ | / | | \ / |
|
c |lm2 \ | / lp2 | |lm2 \ / lp2 |
|
c +------it------+ +----- it -----+
|
c
|
*/
|
ts_vertex *it=bond->vtx1;
|
ts_vertex *k=bond->vtx2;
|
ts_uint nei,neip,neim;
|
ts_uint i,j;
|
ts_double oldenergy, delta_energy;
|
// ts_triangle *lm=NULL,*lp=NULL, *lp1=NULL, *lp2=NULL, *lm1=NULL, *lm2=NULL;
|
|
ts_vertex *kp,*km;
|
|
if(it->neigh_no< 3) return TS_FAIL;
|
if(k->neigh_no< 3) return TS_FAIL;
|
if(k==NULL || it==NULL){
|
fatal("In bondflip, number of neighbours of k or it is less than 3!",999);
|
}
|
|
|
for(i=0;i<it->neigh_no;i++){ // Finds the nn of it, that is k
|
if(it->neigh[i]==k){
|
nei=i;
|
break;
|
}
|
}
|
neip=nei+1; // I don't like it.. Smells like I must have it in correct order
|
neim=nei-1;
|
if(neip>=it->neigh_no) neip=0;
|
if((ts_int)neim<0) neim=it->neigh_no-1; /* casting is essential... If not
|
there the neim is never <0 !!! */
|
// fprintf(stderr,"The numbers are: %u %u\n",neip, neim);
|
km=it->neigh[neim]; // We located km and kp
|
kp=it->neigh[neip];
|
|
if(km==NULL || kp==NULL){
|
fatal("In bondflip, cannot determine km and kp!",999);
|
}
|
|
// fprintf(stderr,"I WAS HERE! after the 4 vertices are known!\n");
|
|
/* test if the membrane is wrapped too much, so that kp is nearest neighbour of
|
* km. If it is true, then don't flip! */
|
for(i=0;i<km->neigh_no;i++){
|
if(km->neigh[i] == kp) return TS_FAIL;
|
}
|
// fprintf(stderr,"Membrane didn't wrap too much.. Continue.\n");
|
/* if bond would be too long, return... */
|
if(vertex_distance_sq(km,kp) > vesicle->dmax ) return TS_FAIL;
|
// fprintf(stderr,"Bond will not be too long.. Continue.\n");
|
|
/* we make a bond flip. this is different than in original fortran */
|
// 0. step. Get memory prior the flip
|
oldenergy=0;
|
oldenergy+=k->xk* k->energy;
|
oldenergy+=kp->xk* kp->energy;
|
oldenergy+=km->xk* km->energy;
|
oldenergy+=it->xk* it->energy;
|
// for(i=0;i<k->neigh_no;i++) oldenergy+=k->neigh[i]->xk*k->neigh[i]->energy;
|
// for(i=0;i<kp->neigh_no;i++) oldenergy+=kp->neigh[i]->xk*kp->neigh[i]->energy;
|
// for(i=0;i<km->neigh_no;i++) oldenergy+=km->neigh[i]->xk*km->neigh[i]->energy;
|
// for(i=0;i<it->neigh_no;i++) oldenergy+=it->neigh[i]->xk*it->neigh[i]->energy;
|
/*
|
fprintf(stderr,"*** Naslov k=%d\n",k);
|
fprintf(stderr,"*** Naslov it=%d\n",it);
|
fprintf(stderr,"*** Naslov km=%d\n",km);
|
fprintf(stderr,"*** Naslov kp=%d\n",kp);
|
|
for(i=0;i<k->neigh_no;i++)
|
fprintf(stderr,"k sosed=%d\n",k->neigh[i]);
|
for(i=0;i<it->neigh_no;i++)
|
fprintf(stderr,"it sosed=%d\n",it->neigh[i]);
|
|
for(i=0;i<km->neigh_no;i++)
|
fprintf(stderr,"km sosed=%d\n",km->neigh[i]);
|
for(i=0;i<kp->neigh_no;i++)
|
fprintf(stderr,"kp sosed=%d\n",kp->neigh[i]);
|
|
|
*/
|
// fprintf(stderr,"I WAS HERE! Before bondflip!\n");
|
ts_flip_bond(k,it,km,kp, bond);
|
// fprintf(stderr,"I WAS HERE! Bondflip successful!\n");
|
|
/* Calculating the new energy */
|
delta_energy=0;
|
for(i=0;i<k->neigh_no;i++) energy_vertex(k->neigh[i]);
|
for(i=0;i<kp->neigh_no;i++) energy_vertex(kp->neigh[i]);
|
for(i=0;i<km->neigh_no;i++) energy_vertex(km->neigh[i]);
|
for(i=0;i<it->neigh_no;i++) energy_vertex(it->neigh[i]);
|
delta_energy+=k->xk* k->energy;
|
delta_energy+=kp->xk* kp->energy;
|
delta_energy+=km->xk* km->energy;
|
delta_energy+=it->xk* it->energy;
|
// for(i=0;i<k->neigh_no;i++) delta_energy+=k->neigh[i]->xk*k->neigh[i]->energy;
|
// for(i=0;i<kp->neigh_no;i++) delta_energy+=kp->neigh[i]->xk*kp->neigh[i]->energy;
|
// for(i=0;i<km->neigh_no;i++) delta_energy+=km->neigh[i]->xk*km->neigh[i]->energy;
|
// for(i=0;i<it->neigh_no;i++) delta_energy+=it->neigh[i]->xk*it->neigh[i]->energy;
|
delta_energy-=oldenergy;
|
// fprintf(stderr,"I WAS HERE! Got energy!\n");
|
/* MONTE CARLO */
|
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
|
// fprintf(stderr,"Failed to move, due to MC\n");
|
|
// ts_flip_bond(km,kp,it,k, bond);
|
ts_flip_bond(kp,km,k,it, bond);
|
|
|
/*
|
fprintf(stderr,"*** Naslov k=%d\n",k);
|
fprintf(stderr,"*** Naslov it=%d\n",it);
|
fprintf(stderr,"*** Naslov km=%d\n",km);
|
fprintf(stderr,"*** Naslov kp=%d\n",kp);
|
for(i=0;i<k->neigh_no;i++)
|
fprintf(stderr,"k sosed=%d\n",k->neigh[i]);
|
for(i=0;i<it->neigh_no;i++)
|
fprintf(stderr,"it sosed=%d\n",it->neigh[i]);
|
|
|
for(i=0;i<km->neigh_no;i++)
|
fprintf(stderr,"km sosed=%d\n",km->neigh[i]);
|
for(i=0;i<kp->neigh_no;i++)
|
fprintf(stderr,"kp sosed=%d\n",kp->neigh[i]);
|
*/
|
|
|
|
// fprintf(stderr,"Reverted condition!\n");
|
return TS_FAIL;
|
}
|
}
|
// fprintf(stderr,"Success\n");
|
|
|
/* IF BONDFLIP ACCEPTED, THEN RETURN SUCCESS! */
|
return TS_SUCCESS;
|
}
|
|
|
ts_bool ts_flip_bond(ts_vertex *k,ts_vertex *it,ts_vertex *km, ts_vertex *kp,
|
ts_bond *bond){
|
|
ts_triangle *lm=NULL,*lp=NULL, *lp1=NULL, *lm2=NULL;
|
ts_uint i,j, lmidx, lpidx;
|
if(k==NULL || it==NULL || km==NULL || kp==NULL){
|
fatal("ts_flip_bond: You called me with invalid pointers to vertices",999);
|
}
|
// 1. step. We find lm and lp from k->tristar !
|
for(i=0;i<it->tristar_no;i++){
|
for(j=0;j<k->tristar_no;j++){
|
if((it->tristar[i] == k->tristar[j])){ //ce gre za skupen trikotnik
|
if((it->tristar[i]->vertex[0] == km || it->tristar[i]->vertex[1]
|
== km || it->tristar[i]->vertex[2]== km )){
|
lm=it->tristar[i];
|
// lmidx=i;
|
}
|
else
|
{
|
lp=it->tristar[i];
|
// lpidx=i;
|
}
|
|
}
|
}
|
}
|
if(lm==NULL || lp==NULL) fatal("ts_flip_bond: Cannot find triangles lm and lp!",999);
|
|
//we look for important triangles lp1 and lm2.
|
|
for(i=0;i<k->tristar_no;i++){
|
for(j=0;j<kp->tristar_no;j++){
|
if((k->tristar[i] == kp->tristar[j]) && k->tristar[i]!=lp){ //ce gre za skupen trikotnik
|
lp1=k->tristar[i];
|
}
|
}
|
}
|
|
for(i=0;i<it->tristar_no;i++){
|
for(j=0;j<km->tristar_no;j++){
|
if((it->tristar[i] == km->tristar[j]) && it->tristar[i]!=lm){ //ce gre za skupen trikotnik
|
lm2=it->tristar[i];
|
}
|
}
|
}
|
/*
|
// DEBUG TESTING!
|
fprintf(stderr,"*** Naslov k=%d\n",k);
|
fprintf(stderr,"*** Naslov it=%d\n",it);
|
fprintf(stderr,"*** Naslov km=%d\n",km);
|
fprintf(stderr,"*** Naslov kp=%d\n",kp);
|
|
for(i=0;i<k->neigh_no;i++)
|
fprintf(stderr,"k sosed=%d\n",k->neigh[i]);
|
for(i=0;i<it->neigh_no;i++)
|
fprintf(stderr,"it sosed=%d\n",it->neigh[i]);
|
|
|
// END DEBUG TESTING!
|
*/
|
if(lm2==NULL || lp1==NULL) fatal("ts_flip_bond: Cannot find triangles lm2 and lp1!",999);
|
|
|
//fprintf(stderr,"1. step: lm, lm2, lp1 and lp found!\n");
|
|
/*
|
//DEBUG TESTING
|
fprintf(stderr,"--- Naslov lm=%d",lm);
|
|
|
fprintf(stderr," vtxs(%d, %d, %d)\n",lm->vertex[0],lm->vertex[1], lm->vertex[2]);
|
fprintf(stderr,"--- Naslov lp=%d",lp);
|
fprintf(stderr," vtxs(%d, %d, %d)\n",lp->vertex[0],lp->vertex[1], lp->vertex[2]);
|
fprintf(stderr,"--- Naslov lm2=%d",lm2);
|
fprintf(stderr," vtxs(%d, %d, %d)\n",lm2->vertex[0],lm2->vertex[1], lm2->vertex[2]);
|
fprintf(stderr,"--- Naslov lp1=%d",lp1);
|
fprintf(stderr," vtxs(%d, %d, %d)\n",lp1->vertex[0],lp1->vertex[1], lp1->vertex[2]);
|
|
for(i=0;i<lm->neigh_no;i++)
|
fprintf(stderr,"lm sosed=%d\n",lm->neigh[i]);
|
for(i=0;i<lp->neigh_no;i++)
|
fprintf(stderr,"lp sosed=%d\n",lp->neigh[i]);
|
// END DEBUG TESTING
|
*/
|
/*
|
// DEBUG TESTING!
|
|
for(i=0;i<3;i++){
|
|
if(lp1->neigh[i]==lp) fprintf(stderr,"Nasel sem par lp1->lp\n");
|
if(lp->neigh[i]==lp1) fprintf(stderr,"Nasel sem par lp->lp1\n");
|
if(lm2->neigh[i]==lm) fprintf(stderr,"Nasel sem par lm2->lm\n");
|
if(lm->neigh[i]==lm2) fprintf(stderr,"Nasel sem par lm->lm2\n");
|
}
|
// END DEBUG TESTING!
|
*/
|
|
|
// 2. step. We change the triangle vertices... (actual bond flip)
|
for(i=0;i<3;i++) if(lm->vertex[i]== it) lm->vertex[i]= kp;
|
for(i=0;i<3;i++) if(lp->vertex[i]== k) lp->vertex[i]= km;
|
//fprintf(stderr,"2. step: actual bondflip made\n");
|
// 2a. step. If any changes in triangle calculations must be done, do it here!
|
// * normals are recalculated here
|
triangle_normal_vector(lp);
|
triangle_normal_vector(lm);
|
// 3. step. Correct neighbours in vertex_list
|
|
|
vertex_remove_neighbour(k,it);
|
vertex_remove_neighbour(it,k);
|
//Tukaj pa nastopi tezava... Kam dodati soseda?
|
vertex_insert_neighbour(km,kp,k);
|
vertex_insert_neighbour(kp,km,it);
|
// vertex_add_neighbour(km,kp); //pazi na vrstni red.
|
// vertex_add_neighbour(kp,km);
|
//fprintf(stderr,"3. step: vertex neighbours corrected\n");
|
|
// 3a. step. If any changes to ts_vertex, do it here!
|
// bond_length calculatons not required for it is done in energy.c
|
|
// 4. step. Correct bond_list (don't know why I still have it!)
|
bond->vtx1=km;
|
bond->vtx2=kp;
|
//fprintf(stderr,"4. step: bondlist corrected\n");
|
|
|
// 5. step. Correct neighbouring triangles
|
|
triangle_remove_neighbour(lp,lp1);
|
// fprintf(stderr,".\n");
|
triangle_remove_neighbour(lp1,lp);
|
// fprintf(stderr,".\n");
|
triangle_remove_neighbour(lm,lm2);
|
// fprintf(stderr,".\n");
|
triangle_remove_neighbour(lm2,lm);
|
|
triangle_add_neighbour(lm,lp1);
|
triangle_add_neighbour(lp1,lm);
|
triangle_add_neighbour(lp,lm2); //Vrstni red?!
|
triangle_add_neighbour(lm2,lp);
|
|
//fprintf(stderr,"5. step: triangle neigbours corrected\n");
|
|
|
// 6. step. Correct tristar for vertices km, kp, k and it
|
vertex_add_tristar(km,lp); // Preveri vrstni red!
|
vertex_add_tristar(kp,lm);
|
vertex_remove_tristar(it,lm);
|
vertex_remove_tristar(k,lp);
|
//fprintf(stderr,"6. step: tristar corrected\n");
|
|
/*
|
//DEBUG TESTING
|
fprintf(stderr,"--- Naslov lm=%d",lm);
|
|
|
fprintf(stderr," vtxs(%d, %d, %d)\n",lm->vertex[0],lm->vertex[1], lm->vertex[2]);
|
fprintf(stderr,"--- Naslov lp=%d",lp);
|
fprintf(stderr," vtxs(%d, %d, %d)\n",lp->vertex[0],lp->vertex[1], lp->vertex[2]);
|
fprintf(stderr,"--- Naslov lm2=%d",lm2);
|
fprintf(stderr," vtxs(%d, %d, %d)\n",lm2->vertex[0],lm2->vertex[1], lm2->vertex[2]);
|
fprintf(stderr,"--- Naslov lp1=%d",lp1);
|
fprintf(stderr," vtxs(%d, %d, %d)\n",lp1->vertex[0],lp1->vertex[1], lp1->vertex[2]);
|
|
for(i=0;i<lm->neigh_no;i++)
|
fprintf(stderr,"lm sosed=%d\n",lm->neigh[i]);
|
for(i=0;i<lp->neigh_no;i++)
|
fprintf(stderr,"lp sosed=%d\n",lp->neigh[i]);
|
// END DEBUG TESTING
|
*/
|
energy_vertex(k);
|
energy_vertex(kp);
|
energy_vertex(km);
|
energy_vertex(it);
|
|
|
// END modifications to data structure!
|
|
|
return TS_SUCCESS;
|
}
|
