/* vim: set ts=4 sts=4 sw=4 noet : */
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#include<stdlib.h>
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#include<math.h>
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#include "general.h"
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#include "vertex.h"
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#include "bond.h"
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#include "triangle.h"
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#include "vesicle.h"
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#include "energy.h"
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#include "timestep.h"
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#include "cell.h"
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#include "bondflip.h"
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//#include "io.h"
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#include<stdio.h>
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#include<string.h>
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#include "constvol.h"
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ts_bool single_bondflip_timestep(ts_vesicle *vesicle, ts_bond *bond, ts_double *rn){
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/*c Vertex and triangle (lm and lp) indexing for bond flip:
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c +----- k-------+ +----- k ------+
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c |lm1 / | \ lp1 | |lm1 / \ lp1 |
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c | / | \ | | / \ |
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c |/ | \ | FLIP |/ lm \ |
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c km lm | lp kp ---> km ---------- kp
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c |\ | / | |\ lp / |
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c | \ | / | | \ / |
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c |lm2 \ | / lp2 | |lm2 \ / lp2 |
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c +------it------+ +----- it -----+
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c
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*/
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ts_vertex *it=bond->vtx1;
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ts_vertex *k=bond->vtx2;
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ts_uint nei,neip,neim;
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ts_uint i,j;
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ts_double oldenergy, delta_energy, dvol=0.0, darea=0.0;
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ts_triangle *lm=NULL,*lp=NULL, *lp1=NULL, *lm2=NULL;
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ts_vertex *kp,*km;
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ts_double delta_energy_cv;
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ts_vertex *constvol_vtx_moved, *constvol_vtx_backup;
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ts_bool retval;
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if(it->neigh_no< 3) return TS_FAIL;
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if(k->neigh_no< 3) return TS_FAIL;
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if(k==NULL || it==NULL){
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fatal("In bondflip, number of neighbours of k or it is less than 3!",999);
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}
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nei=0;
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for(i=0;i<it->neigh_no;i++){ // Finds the nn of it, that is k
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if(it->neigh[i]==k){
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nei=i;
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break;
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}
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}
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neip=nei+1; // I don't like it.. Smells like I must have it in correct order
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neim=nei-1;
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if(neip>=it->neigh_no) neip=0;
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if((ts_int)neim<0) neim=it->neigh_no-1; /* casting is essential... If not
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there the neim is never <0 !!! */
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// fprintf(stderr,"The numbers are: %u %u\n",neip, neim);
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km=it->neigh[neim]; // We located km and kp
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kp=it->neigh[neip];
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if(km==NULL || kp==NULL){
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fatal("In bondflip, cannot determine km and kp!",999);
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}
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// fprintf(stderr,"I WAS HERE! after the 4 vertices are known!\n");
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/* test if the membrane is wrapped too much, so that kp is nearest neighbour of
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* km. If it is true, then don't flip! */
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for(i=0;i<km->neigh_no;i++){
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if(km->neigh[i] == kp) return TS_FAIL;
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}
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// fprintf(stderr,"Membrane didn't wrap too much.. Continue.\n");
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/* if bond would be too long, return... */
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if(vtx_distance_sq(km,kp) > vesicle->dmax ) return TS_FAIL;
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// fprintf(stderr,"Bond will not be too long.. Continue.\n");
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/* we make a bond flip. this is different than in original fortran */
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// find lm, lp
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// 1. step. We find lm and lp from k->tristar !
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for(i=0;i<it->tristar_no;i++){
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for(j=0;j<k->tristar_no;j++){
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if((it->tristar[i] == k->tristar[j])){ //ce gre za skupen trikotnik
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if((it->tristar[i]->vertex[0] == km || it->tristar[i]->vertex[1]
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== km || it->tristar[i]->vertex[2]== km )){
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lm=it->tristar[i];
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// lmidx=i;
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}
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else
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{
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lp=it->tristar[i];
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// lpidx=i;
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}
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}
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}
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}
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if(lm==NULL || lp==NULL) fatal("ts_flip_bond: Cannot find triangles lm and lp!",999);
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//we look for important triangles lp1 and lm2.
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for(i=0;i<k->tristar_no;i++){
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for(j=0;j<kp->tristar_no;j++){
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if((k->tristar[i] == kp->tristar[j]) && k->tristar[i]!=lp){ //ce gre za skupen trikotnik
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lp1=k->tristar[i];
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}
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}
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}
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for(i=0;i<it->tristar_no;i++){
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for(j=0;j<km->tristar_no;j++){
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if((it->tristar[i] == km->tristar[j]) && it->tristar[i]!=lm){ //ce gre za skupen trikotnik
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lm2=it->tristar[i];
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}
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}
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}
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if(lm2==NULL || lp1==NULL) fatal("ts_flip_bond: Cannot find triangles lm2 and lp1!",999);
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/* backup old structure */
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/* need to backup:
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* vertices k, kp, km, it
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* triangles lm, lp, lm2, lp1
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* bond
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*/
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ts_vertex *bck_vtx[4];
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ts_triangle *bck_tria[4];
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ts_bond *bck_bond;
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ts_vertex *orig_vtx[]={k,it,kp,km};
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ts_triangle *orig_tria[]={lm,lp,lm2,lp1};
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//fprintf(stderr,"Backuping!!!\n");
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bck_bond=(ts_bond *)malloc(sizeof(ts_bond));
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for(i=0;i<4;i++){
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/* fprintf(stderr,"vtx neigh[%d]=",i);
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for(j=0;j<orig_vtx[i]->neigh_no;j++) fprintf(stderr," %d", orig_vtx[i]->neigh[j]->idx);
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fprintf(stderr,"\n");
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*/
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bck_vtx[i]=(ts_vertex *)malloc(sizeof(ts_vertex));
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bck_tria[i]=(ts_triangle *)malloc(sizeof(ts_triangle));
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memcpy((void *)bck_vtx[i],(void *)orig_vtx[i],sizeof(ts_vertex));
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memcpy((void *)bck_tria[i],(void *)orig_tria[i],sizeof(ts_triangle));
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/* level 2 pointers */
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bck_vtx[i]->neigh=(ts_vertex **)malloc(orig_vtx[i]->neigh_no*sizeof(ts_vertex *));
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bck_vtx[i]->tristar=(ts_triangle **)malloc(orig_vtx[i]->tristar_no*sizeof(ts_triangle *));
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bck_vtx[i]->bond=(ts_bond **)malloc(orig_vtx[i]->bond_no*sizeof(ts_bond *));
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bck_tria[i]->neigh=(ts_triangle **)malloc(orig_tria[i]->neigh_no*sizeof(ts_triangle *));
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memcpy((void *)bck_vtx[i]->neigh,(void *)orig_vtx[i]->neigh,orig_vtx[i]->neigh_no*sizeof(ts_vertex *));
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memcpy((void *)bck_vtx[i]->tristar,(void *)orig_vtx[i]->tristar,orig_vtx[i]->tristar_no*sizeof(ts_triangle *));
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memcpy((void *)bck_vtx[i]->bond,(void *)orig_vtx[i]->bond,orig_vtx[i]->bond_no*sizeof(ts_bond *));
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memcpy((void *)bck_tria[i]->neigh,(void *)orig_tria[i]->neigh,orig_tria[i]->neigh_no*sizeof(ts_triangle *));
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}
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memcpy(bck_bond,bond,sizeof(ts_bond));
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//fprintf(stderr,"Backup complete!!!\n");
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/* end backup vertex */
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/* Save old energy */
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oldenergy=0;
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oldenergy+=k->xk* k->energy;
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oldenergy+=kp->xk* kp->energy;
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oldenergy+=km->xk* km->energy;
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oldenergy+=it->xk* it->energy;
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//Neigbours of k, it, km, kp don't change its energy.
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if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch>0){dvol = -lm->volume - lp->volume;}
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if(vesicle->tape->constareaswitch==2){darea=-lm->area-lp->area;}
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/* vesicle_volume(vesicle);
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fprintf(stderr,"Volume in the beginning=%1.16e\n", vesicle->volume);
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*/
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/* fix data structure for flipped bond */
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ts_flip_bond(k,it,km,kp, bond,lm, lp, lm2, lp1);
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/* Calculating the new energy */
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delta_energy=0;
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delta_energy+=k->xk* k->energy;
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delta_energy+=kp->xk* kp->energy;
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delta_energy+=km->xk* km->energy;
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delta_energy+=it->xk* it->energy;
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//Neigbours of k, it, km, kp don't change its energy.
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delta_energy-=oldenergy;
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if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch>0){
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dvol = dvol + lm->volume + lp->volume;
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if(vesicle->pswitch==1) delta_energy-= vesicle->pressure*dvol;
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}
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if(vesicle->tape->constareaswitch==2){
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darea=darea+lm->area+lp->area;
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/*check whether the dvol is gt than epsvol */
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if(fabs(vesicle->area+darea-A0)>epsarea){
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//restore old state.
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/* restoration procedure copied from few lines below */
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for(i=0;i<4;i++){
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// fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
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free(orig_vtx[i]->neigh);
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free(orig_vtx[i]->tristar);
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free(orig_vtx[i]->bond);
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free(orig_tria[i]->neigh);
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memcpy((void *)orig_vtx[i],(void *)bck_vtx[i],sizeof(ts_vertex));
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memcpy((void *)orig_tria[i],(void *)bck_tria[i],sizeof(ts_triangle));
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// fprintf(stderr,"Restored vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
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/* level 2 pointers are redirected*/
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}
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memcpy(bond,bck_bond,sizeof(ts_bond));
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for(i=0;i<4;i++){
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free(bck_vtx[i]);
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free(bck_tria[i]);
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/* fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d =",i, orig_vtx[i]->neigh_no );
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for(j=0;j<orig_vtx[i]->neigh_no;j++) fprintf(stderr," %d", orig_vtx[i]->neigh[j]->idx);
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fprintf(stderr,"\n"); */
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}
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free(bck_bond);
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return TS_FAIL;
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}
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}
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if(vesicle->tape->constvolswitch == 2){
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/*check whether the dvol is gt than epsvol */
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if(fabs(vesicle->volume+dvol-V0)>epsvol){
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//restore old state.
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/* restoration procedure copied from few lines below */
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for(i=0;i<4;i++){
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// fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
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free(orig_vtx[i]->neigh);
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free(orig_vtx[i]->tristar);
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free(orig_vtx[i]->bond);
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free(orig_tria[i]->neigh);
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memcpy((void *)orig_vtx[i],(void *)bck_vtx[i],sizeof(ts_vertex));
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memcpy((void *)orig_tria[i],(void *)bck_tria[i],sizeof(ts_triangle));
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// fprintf(stderr,"Restored vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
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/* level 2 pointers are redirected*/
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}
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memcpy(bond,bck_bond,sizeof(ts_bond));
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for(i=0;i<4;i++){
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free(bck_vtx[i]);
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free(bck_tria[i]);
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/* fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d =",i, orig_vtx[i]->neigh_no );
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for(j=0;j<orig_vtx[i]->neigh_no;j++) fprintf(stderr," %d", orig_vtx[i]->neigh[j]->idx);
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fprintf(stderr,"\n"); */
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}
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free(bck_bond);
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return TS_FAIL;
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}
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} else
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if(vesicle->tape->constvolswitch == 1){
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retval=constvolume(vesicle, it, -dvol, &delta_energy_cv, &constvol_vtx_moved,&constvol_vtx_backup);
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if(retval==TS_FAIL){
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/* restoration procedure copied from few lines below */
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for(i=0;i<4;i++){
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// fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
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free(orig_vtx[i]->neigh);
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free(orig_vtx[i]->tristar);
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free(orig_vtx[i]->bond);
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free(orig_tria[i]->neigh);
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memcpy((void *)orig_vtx[i],(void *)bck_vtx[i],sizeof(ts_vertex));
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memcpy((void *)orig_tria[i],(void *)bck_tria[i],sizeof(ts_triangle));
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// fprintf(stderr,"Restored vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
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/* level 2 pointers are redirected*/
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}
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memcpy(bond,bck_bond,sizeof(ts_bond));
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for(i=0;i<4;i++){
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free(bck_vtx[i]);
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free(bck_tria[i]);
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/* fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d =",i, orig_vtx[i]->neigh_no );
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for(j=0;j<orig_vtx[i]->neigh_no;j++) fprintf(stderr," %d", orig_vtx[i]->neigh[j]->idx);
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fprintf(stderr,"\n"); */
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}
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free(bck_bond);
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return TS_FAIL;
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}
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delta_energy+=delta_energy_cv;
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}
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/* MONTE CARLO */
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if(delta_energy>=0){
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#ifdef TS_DOUBLE_DOUBLE
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if(exp(-delta_energy)< drand48())
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#endif
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#ifdef TS_DOUBLE_FLOAT
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if(expf(-delta_energy)< (ts_float)drand48())
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#endif
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#ifdef TS_DOUBLE_LONGDOUBLE
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if(expl(-delta_energy)< (ts_ldouble)drand48())
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#endif
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{
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//not accepted, reverting changes
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//restore all backups
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// fprintf(stderr,"Restoring!!!\n");
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if(vesicle->tape->constvolswitch == 1){
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constvolumerestore(constvol_vtx_moved,constvol_vtx_backup);
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}
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for(i=0;i<4;i++){
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// fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
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free(orig_vtx[i]->neigh);
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free(orig_vtx[i]->tristar);
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free(orig_vtx[i]->bond);
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free(orig_tria[i]->neigh);
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memcpy((void *)orig_vtx[i],(void *)bck_vtx[i],sizeof(ts_vertex));
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memcpy((void *)orig_tria[i],(void *)bck_tria[i],sizeof(ts_triangle));
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// fprintf(stderr,"Restored vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
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/* level 2 pointers are redirected*/
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}
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memcpy(bond,bck_bond,sizeof(ts_bond));
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for(i=0;i<4;i++){
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free(bck_vtx[i]);
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free(bck_tria[i]);
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/* fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d =",i, orig_vtx[i]->neigh_no );
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for(j=0;j<orig_vtx[i]->neigh_no;j++) fprintf(stderr," %d", orig_vtx[i]->neigh[j]->idx);
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fprintf(stderr,"\n"); */
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}
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free(bck_bond);
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// fprintf(stderr,"Restoration complete!!!\n");
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// vesicle_volume(vesicle);
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// fprintf(stderr,"Volume after fail=%1.16e\n", vesicle->volume);
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return TS_FAIL;
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}
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}
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/* IF BONDFLIP ACCEPTED, THEN RETURN SUCCESS! */
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// fprintf(stderr,"SUCCESS!!!\n");
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if(vesicle->tape->constvolswitch == 2){
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vesicle->volume+=dvol;
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} else if(vesicle->tape->constvolswitch == 1){
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constvolumeaccept(vesicle,constvol_vtx_moved,constvol_vtx_backup);
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}
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if(vesicle->tape->constareaswitch==2){
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vesicle->area+=darea;
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}
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// delete all backups
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for(i=0;i<4;i++){
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free(bck_vtx[i]->neigh);
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free(bck_vtx[i]->bond);
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free(bck_vtx[i]->tristar);
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free(bck_vtx[i]);
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free(bck_tria[i]->neigh);
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free(bck_tria[i]);
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/* fprintf(stderr,"Afret backup deletion vtx neigh[%d]=",i);
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for(j=0;j<orig_vtx[i]->neigh_no;j++) fprintf(stderr," %d", orig_vtx[i]->neigh[j]->idx);
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fprintf(stderr,"\n");
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*/
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}
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free(bck_bond);
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// vesicle_volume(vesicle);
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// fprintf(stderr,"Volume after success=%1.16e\n", vesicle->volume);
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return TS_SUCCESS;
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}
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ts_bool ts_flip_bond(ts_vertex *k,ts_vertex *it,ts_vertex *km, ts_vertex *kp,
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ts_bond *bond, ts_triangle *lm, ts_triangle *lp, ts_triangle *lm2, ts_triangle *lp1){
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ts_uint i; //lmidx, lpidx;
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if(k==NULL || it==NULL || km==NULL || kp==NULL){
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fatal("ts_flip_bond: You called me with invalid pointers to vertices",999);
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}
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// 2. step. We change the triangle vertices... (actual bond flip)
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for(i=0;i<3;i++) if(lm->vertex[i]== it) lm->vertex[i]= kp;
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for(i=0;i<3;i++) if(lp->vertex[i]== k) lp->vertex[i]= km;
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//fprintf(stderr,"2. step: actual bondflip made\n");
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// 2a. step. If any changes in triangle calculations must be done, do it here!
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// * normals are recalculated here
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triangle_normal_vector(lp);
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triangle_normal_vector(lm);
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//fprintf(stderr,"2a. step: triangle normals recalculated\n");
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// 3. step. Correct neighbours in vertex_list
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vtx_remove_neighbour(k,it);
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// vtx_remove_neighbour(it,k);
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//fprintf(stderr,"3. step (PROGRESS): removed k and it neighbours\n");
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//Tukaj pa nastopi tezava... Kam dodati soseda?
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vtx_insert_neighbour(km,kp,k);
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vtx_insert_neighbour(kp,km,it);
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// vertex_add_neighbour(km,kp); //pazi na vrstni red.
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// vertex_add_neighbour(kp,km);
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//fprintf(stderr,"3. step: vertex neighbours corrected\n");
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// 3a. step. If any changes to ts_vertex, do it here!
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// bond_length calculatons not required for it is done in energy.c
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// 4. step. Correct bond_list (don't know why I still have it!)
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bond->vtx1=km;
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bond->vtx2=kp;
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//fprintf(stderr,"4. step: bondlist corrected\n");
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// 5. step. Correct neighbouring triangles
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triangle_remove_neighbour(lp,lp1);
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// fprintf(stderr,".\n");
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triangle_remove_neighbour(lp1,lp);
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// fprintf(stderr,".\n");
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triangle_remove_neighbour(lm,lm2);
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// fprintf(stderr,".\n");
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triangle_remove_neighbour(lm2,lm);
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triangle_add_neighbour(lm,lp1);
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triangle_add_neighbour(lp1,lm);
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triangle_add_neighbour(lp,lm2); //Vrstni red?!
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triangle_add_neighbour(lm2,lp);
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//fprintf(stderr,"5. step: triangle neigbours corrected\n");
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// 6. step. Correct tristar for vertices km, kp, k and it
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vertex_add_tristar(km,lp); // Preveri vrstni red!
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vertex_add_tristar(kp,lm);
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vtx_remove_tristar(it,lm);
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vtx_remove_tristar(k,lp);
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//fprintf(stderr,"6. step: tristar corrected\n");
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energy_vertex(k);
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energy_vertex(kp);
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energy_vertex(km);
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energy_vertex(it);
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// END modifications to data structure!
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return TS_SUCCESS;
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}
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