trisurf-ng.git - Gitblit

Samo Penic

2018-06-21 0a1e99fea2e3d92e073231707361932b5af9cd81

commit \| author \| age
7f6076	1	/* vim: set ts=4 sts=4 sw=4 noet : */
aec47d	2	#include<stdlib.h>
SP	3	#include<math.h>
	4	#include "general.h"
	5	#include "vertex.h"
	6	#include "bond.h"
	7	#include "triangle.h"
	8	#include "vesicle.h"
	9	#include "energy.h"
	10	#include "timestep.h"
	11	#include "cell.h"
30ee9c	12	#include "bondflip.h"
aec47d	13	//#include "io.h"
SP	14	#include<stdio.h>
2870ab	15	#include<string.h>
fbcbdf	16	#include "constvol.h"
aec47d	17
SP	18	ts_bool single_bondflip_timestep(ts_vesicle vesicle, ts_bond bond, ts_double *rn){
	19	/*c Vertex and triangle (lm and lp) indexing for bond flip:
	20	c +----- k-------+ +----- k ------+
	21	c \|lm1 / \| \ lp1 \| \|lm1 / \ lp1 \|
	22	c \| / \| \ \| \| / \ \|
	23	c \|/ \| \ \| FLIP \|/ lm \ \|
	24	c km lm \| lp kp ---> km ---------- kp
	25	c \|\ \| / \| \|\ lp / \|
	26	c \| \ \| / \| \| \ / \|
	27	c \|lm2 \ \| / lp2 \| \|lm2 \ / lp2 \|
	28	c +------it------+ +----- it -----+
	29	c
	30	*/
	31	ts_vertex *it=bond->vtx1;
	32	ts_vertex *k=bond->vtx2;
	33	ts_uint nei,neip,neim;
b866cf	34	ts_uint i,j;
c0ae90	35	ts_double oldenergy, delta_energy, dvol=0.0, darea=0.0;
b866cf	36	ts_triangle lm=NULL,lp=NULL, lp1=NULL, lm2=NULL;
aec47d	37
SP	38	ts_vertex kp,km;
fbcbdf	39
SP	40	ts_double delta_energy_cv;
	41	ts_vertex constvol_vtx_moved, constvol_vtx_backup;
	42	ts_bool retval;
620ba7	43	ts_double temp_area=0.0;
aec47d	44
SP	45	if(it->neigh_no< 3) return TS_FAIL;
	46	if(k->neigh_no< 3) return TS_FAIL;
	47	if(k==NULL \|\| it==NULL){
	48	fatal("In bondflip, number of neighbours of k or it is less than 3!",999);
	49	}
	50
30ee9c	51	nei=0;
aec47d	52	for(i=0;i<it->neigh_no;i++){ // Finds the nn of it, that is k
SP	53	if(it->neigh[i]==k){
	54	nei=i;
	55	break;
	56	}
	57	}
	58	neip=nei+1; // I don't like it.. Smells like I must have it in correct order
	59	neim=nei-1;
	60	if(neip>=it->neigh_no) neip=0;
	61	if((ts_int)neim<0) neim=it->neigh_no-1; /* casting is essential... If not
	62	there the neim is never <0 !!! */
	63	// fprintf(stderr,"The numbers are: %u %u\n",neip, neim);
	64	km=it->neigh[neim]; // We located km and kp
	65	kp=it->neigh[neip];
	66
	67	if(km==NULL \|\| kp==NULL){
	68	fatal("In bondflip, cannot determine km and kp!",999);
	69	}
	70
	71	// fprintf(stderr,"I WAS HERE! after the 4 vertices are known!\n");
	72
	73	/* test if the membrane is wrapped too much, so that kp is nearest neighbour of
	74	* km. If it is true, then don't flip! */
	75	for(i=0;i<km->neigh_no;i++){
	76	if(km->neigh[i] == kp) return TS_FAIL;
	77	}
	78	// fprintf(stderr,"Membrane didn't wrap too much.. Continue.\n");
	79	/* if bond would be too long, return... */
30ee9c	80	if(vtx_distance_sq(km,kp) > vesicle->dmax ) return TS_FAIL;
aec47d	81	// fprintf(stderr,"Bond will not be too long.. Continue.\n");
SP	82
	83	/* we make a bond flip. this is different than in original fortran */
b866cf	84	// find lm, lp
aec47d	85	// 1. step. We find lm and lp from k->tristar !
SP	86	for(i=0;i<it->tristar_no;i++){
	87	for(j=0;j<k->tristar_no;j++){
	88	if((it->tristar[i] == k->tristar[j])){ //ce gre za skupen trikotnik
	89	if((it->tristar[i]->vertex[0] == km \|\| it->tristar[i]->vertex[1]
	90	== km \|\| it->tristar[i]->vertex[2]== km )){
	91	lm=it->tristar[i];
	92	// lmidx=i;
	93	}
	94	else
	95	{
	96	lp=it->tristar[i];
	97	// lpidx=i;
	98	}
	99
	100	}
	101	}
	102	}
	103	if(lm==NULL \|\| lp==NULL) fatal("ts_flip_bond: Cannot find triangles lm and lp!",999);
	104
	105	//we look for important triangles lp1 and lm2.
	106
	107	for(i=0;i<k->tristar_no;i++){
	108	for(j=0;j<kp->tristar_no;j++){
	109	if((k->tristar[i] == kp->tristar[j]) && k->tristar[i]!=lp){ //ce gre za skupen trikotnik
	110	lp1=k->tristar[i];
	111	}
	112	}
	113	}
	114
	115	for(i=0;i<it->tristar_no;i++){
	116	for(j=0;j<km->tristar_no;j++){
	117	if((it->tristar[i] == km->tristar[j]) && it->tristar[i]!=lm){ //ce gre za skupen trikotnik
	118	lm2=it->tristar[i];
	119	}
	120	}
	121	}
	122
	123	if(lm2==NULL \|\| lp1==NULL) fatal("ts_flip_bond: Cannot find triangles lm2 and lp1!",999);
2870ab	124
SP	125
	126	/* backup old structure */
	127	/* need to backup:
	128	* vertices k, kp, km, it
	129	* triangles lm, lp, lm2, lp1
	130	* bond
	131	*/
	132	ts_vertex *bck_vtx[4];
	133	ts_triangle *bck_tria[4];
	134	ts_bond *bck_bond;
	135	ts_vertex *orig_vtx[]={k,it,kp,km};
7efbb1	136	ts_triangle *orig_tria[]={lm,lp,lm2,lp1};
2870ab	137
7efbb1	138	//fprintf(stderr,"Backuping!!!\n");
SP	139	bck_bond=(ts_bond *)malloc(sizeof(ts_bond));
2870ab	140	for(i=0;i<4;i++){
7efbb1	141	/* fprintf(stderr,"vtx neigh[%d]=",i);
SP	142	for(j=0;j<orig_vtx[i]->neigh_no;j++) fprintf(stderr," %d", orig_vtx[i]->neigh[j]->idx);
	143	fprintf(stderr,"\n");
	144	*/
2870ab	145	bck_vtx[i]=(ts_vertex *)malloc(sizeof(ts_vertex));
SP	146	bck_tria[i]=(ts_triangle *)malloc(sizeof(ts_triangle));
7efbb1	147	memcpy((void )bck_vtx[i],(void )orig_vtx[i],sizeof(ts_vertex));
SP	148	memcpy((void )bck_tria[i],(void )orig_tria[i],sizeof(ts_triangle));
2870ab	149	/* level 2 pointers */
7efbb1	150
2870ab	151	bck_vtx[i]->neigh=(ts_vertex *)malloc(orig_vtx[i]->neigh_nosizeof(ts_vertex *));
SP	152	bck_vtx[i]->tristar=(ts_triangle *)malloc(orig_vtx[i]->tristar_nosizeof(ts_triangle *));
	153	bck_vtx[i]->bond=(ts_bond *)malloc(orig_vtx[i]->bond_nosizeof(ts_bond *));
	154	bck_tria[i]->neigh=(ts_triangle *)malloc(orig_tria[i]->neigh_nosizeof(ts_triangle *));
	155
7efbb1	156	memcpy((void )bck_vtx[i]->neigh,(void )orig_vtx[i]->neigh,orig_vtx[i]->neigh_nosizeof(ts_vertex ));
SP	157	memcpy((void )bck_vtx[i]->tristar,(void )orig_vtx[i]->tristar,orig_vtx[i]->tristar_nosizeof(ts_triangle ));
	158	memcpy((void )bck_vtx[i]->bond,(void )orig_vtx[i]->bond,orig_vtx[i]->bond_nosizeof(ts_bond ));
b866cf	159
7efbb1	160	memcpy((void )bck_tria[i]->neigh,(void )orig_tria[i]->neigh,orig_tria[i]->neigh_nosizeof(ts_triangle ));
SP	161	}
	162	memcpy(bck_bond,bond,sizeof(ts_bond));
	163	//fprintf(stderr,"Backup complete!!!\n");
	164	/* end backup vertex */
	165
414b8a	166	/* Save old energy */
b866cf	167	oldenergy=0;
M	168	oldenergy+=k->xk* k->energy;
	169	oldenergy+=kp->xk* kp->energy;
	170	oldenergy+=km->xk* km->energy;
	171	oldenergy+=it->xk* it->energy;
032273	172	oldenergy+=bond->energy; /* attraction with neighboring vertices, that have spontaneous curvature */
414b8a	173	//Neigbours of k, it, km, kp don't change its energy.
aec47d	174
1121fa	175	if(vesicle->pswitch == 1 \|\| vesicle->tape->constvolswitch>0){dvol = -lm->volume - lp->volume;}
c0ae90	176	if(vesicle->tape->constareaswitch==2){darea=-lm->area-lp->area;}
dd5aca	177	/* vesicle_volume(vesicle);
SP	178	fprintf(stderr,"Volume in the beginning=%1.16e\n", vesicle->volume);
	179	*/
620ba7	180	if(vesicle->tape->stretchswitch==1){
SP	181	temp_area=vesicle->area-lm->area-lp->area;
	182	}
414b8a	183	/* fix data structure for flipped bond */
032273	184	ts_flip_bond(k,it,km,kp, bond,lm, lp, lm2, lp1, vesicle->tape->w);
aec47d	185
SP	186
b866cf	187	/* Calculating the new energy */
M	188	delta_energy=0;
	189	delta_energy+=k->xk* k->energy;
	190	delta_energy+=kp->xk* kp->energy;
	191	delta_energy+=km->xk* km->energy;
	192	delta_energy+=it->xk* it->energy;
032273	193	delta_energy+=bond->energy; /* attraction with neighboring vertices, that have spontaneous curvature */
414b8a	194	//Neigbours of k, it, km, kp don't change its energy.
7ec6fb	195	if(vesicle->tape->stretchswitch==1){
620ba7	196	/* oldenergy+=lm->energy+lp->energy;
7ec6fb	197	stretchenergy(vesicle,lm);
SP	198	stretchenergy(vesicle,lp);
	199	delta_energy+=lm->energy+lp->energy;
620ba7	200	*/
SP	201	temp_area=temp_area+lm->area+lp->area;
0a1e99	202	delta_energy+=0.5vesicle->tape->xkA0(stretchenergy2(temp_area,vesicle->tlist->a0vesicle->tlist->n)-stretchenergy2(vesicle->area,vesicle->tlist->a0vesicle->tlist->n));
7ec6fb	203	}
414b8a	204
fbcbdf	205	delta_energy-=oldenergy;
1121fa	206	if(vesicle->pswitch == 1 \|\| vesicle->tape->constvolswitch>0){
414b8a	207	dvol = dvol + lm->volume + lp->volume;
fbcbdf	208	if(vesicle->pswitch==1) delta_energy-= vesicle->pressure*dvol;
414b8a	209	}
c0ae90	210	if(vesicle->tape->constareaswitch==2){
SP	211	darea=darea+lm->area+lp->area;
	212	/check whether the dvol is gt than epsvol /
	213	if(fabs(vesicle->area+darea-A0)>epsarea){
	214	//restore old state.
	215	/* restoration procedure copied from few lines below */
	216	for(i=0;i<4;i++){
	217	// fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
	218	free(orig_vtx[i]->neigh);
	219	free(orig_vtx[i]->tristar);
	220	free(orig_vtx[i]->bond);
	221	free(orig_tria[i]->neigh);
	222	memcpy((void )orig_vtx[i],(void )bck_vtx[i],sizeof(ts_vertex));
	223	memcpy((void )orig_tria[i],(void )bck_tria[i],sizeof(ts_triangle));
	224	// fprintf(stderr,"Restored vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
	225	/* level 2 pointers are redirected*/
	226	}
	227	memcpy(bond,bck_bond,sizeof(ts_bond));
	228	for(i=0;i<4;i++){
	229	free(bck_vtx[i]);
	230	free(bck_tria[i]);
	231	/* fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d =",i, orig_vtx[i]->neigh_no );
	232	for(j=0;j<orig_vtx[i]->neigh_no;j++) fprintf(stderr," %d", orig_vtx[i]->neigh[j]->idx);
	233	fprintf(stderr,"\n"); */
	234	}
	235	free(bck_bond);
	236	return TS_FAIL;
	237
	238	}
	239	}
	240
	241
	242
fbcbdf	243
1121fa	244	if(vesicle->tape->constvolswitch == 2){
SP	245	/check whether the dvol is gt than epsvol /
	246	if(fabs(vesicle->volume+dvol-V0)>epsvol){
	247	//restore old state.
	248	/* restoration procedure copied from few lines below */
	249	for(i=0;i<4;i++){
	250	// fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
	251	free(orig_vtx[i]->neigh);
	252	free(orig_vtx[i]->tristar);
	253	free(orig_vtx[i]->bond);
	254	free(orig_tria[i]->neigh);
	255	memcpy((void )orig_vtx[i],(void )bck_vtx[i],sizeof(ts_vertex));
	256	memcpy((void )orig_tria[i],(void )bck_tria[i],sizeof(ts_triangle));
	257	// fprintf(stderr,"Restored vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
	258	/* level 2 pointers are redirected*/
	259	}
	260	memcpy(bond,bck_bond,sizeof(ts_bond));
	261	for(i=0;i<4;i++){
	262	free(bck_vtx[i]);
	263	free(bck_tria[i]);
	264	/* fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d =",i, orig_vtx[i]->neigh_no );
	265	for(j=0;j<orig_vtx[i]->neigh_no;j++) fprintf(stderr," %d", orig_vtx[i]->neigh[j]->idx);
	266	fprintf(stderr,"\n"); */
	267	}
	268	free(bck_bond);
	269	return TS_FAIL;
	270
	271	}
	272
	273	} else
fbcbdf	274	if(vesicle->tape->constvolswitch == 1){
dd5aca	275	retval=constvolume(vesicle, it, -dvol, &delta_energy_cv, &constvol_vtx_moved,&constvol_vtx_backup);
fbcbdf	276	if(retval==TS_FAIL){
SP	277	/* restoration procedure copied from few lines below */
dd5aca	278	for(i=0;i<4;i++){
SP	279	// fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
	280	free(orig_vtx[i]->neigh);
	281	free(orig_vtx[i]->tristar);
	282	free(orig_vtx[i]->bond);
	283	free(orig_tria[i]->neigh);
	284	memcpy((void )orig_vtx[i],(void )bck_vtx[i],sizeof(ts_vertex));
	285	memcpy((void )orig_tria[i],(void )bck_tria[i],sizeof(ts_triangle));
	286	// fprintf(stderr,"Restored vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
	287	/* level 2 pointers are redirected*/
	288	}
	289	memcpy(bond,bck_bond,sizeof(ts_bond));
	290	for(i=0;i<4;i++){
	291	free(bck_vtx[i]);
	292	free(bck_tria[i]);
	293	/* fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d =",i, orig_vtx[i]->neigh_no );
	294	for(j=0;j<orig_vtx[i]->neigh_no;j++) fprintf(stderr," %d", orig_vtx[i]->neigh[j]->idx);
	295	fprintf(stderr,"\n"); */
	296	}
	297	free(bck_bond);
	298	return TS_FAIL;
fbcbdf	299	}
b2fa8c	300	delta_energy+=delta_energy_cv;
fbcbdf	301	}
SP	302
414b8a	303
b866cf	304	/* MONTE CARLO */
M	305	if(delta_energy>=0){
	306	#ifdef TS_DOUBLE_DOUBLE
fbcbdf	307	if(exp(-delta_energy)< drand48())
b866cf	308	#endif
M	309	#ifdef TS_DOUBLE_FLOAT
	310	if(expf(-delta_energy)< (ts_float)drand48())
	311	#endif
	312	#ifdef TS_DOUBLE_LONGDOUBLE
	313	if(expl(-delta_energy)< (ts_ldouble)drand48())
	314	#endif
	315	{
	316	//not accepted, reverting changes
7efbb1	317	//restore all backups
SP	318	// fprintf(stderr,"Restoring!!!\n");
b2fa8c	319	if(vesicle->tape->constvolswitch == 1){
SP	320	constvolumerestore(constvol_vtx_moved,constvol_vtx_backup);
	321	}
aec47d	322
7efbb1	323	for(i=0;i<4;i++){
SP	324	// fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
	325	free(orig_vtx[i]->neigh);
	326	free(orig_vtx[i]->tristar);
	327	free(orig_vtx[i]->bond);
	328	free(orig_tria[i]->neigh);
	329	memcpy((void )orig_vtx[i],(void )bck_vtx[i],sizeof(ts_vertex));
	330	memcpy((void )orig_tria[i],(void )bck_tria[i],sizeof(ts_triangle));
	331	// fprintf(stderr,"Restored vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
	332	/* level 2 pointers are redirected*/
	333	}
	334	memcpy(bond,bck_bond,sizeof(ts_bond));
2870ab	335
7efbb1	336	for(i=0;i<4;i++){
SP	337	free(bck_vtx[i]);
	338	free(bck_tria[i]);
	339	/* fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d =",i, orig_vtx[i]->neigh_no );
	340	for(j=0;j<orig_vtx[i]->neigh_no;j++) fprintf(stderr," %d", orig_vtx[i]->neigh[j]->idx);
	341	fprintf(stderr,"\n"); */
	342	}
2870ab	343
SP	344	free(bck_bond);
fbcbdf	345
7efbb1	346	// fprintf(stderr,"Restoration complete!!!\n");
dd5aca	347	// vesicle_volume(vesicle);
SP	348	// fprintf(stderr,"Volume after fail=%1.16e\n", vesicle->volume);
620ba7	349	/* if(vesicle->tape->stretchswitch==1){
7ec6fb	350	stretchenergy(vesicle,lm);
SP	351	stretchenergy(vesicle,lp);
	352	}
620ba7	353	*/
7efbb1	354	return TS_FAIL;
b866cf	355	}
M	356	}
	357	/* IF BONDFLIP ACCEPTED, THEN RETURN SUCCESS! */
fbcbdf	358	// fprintf(stderr,"SUCCESS!!!\n");
2870ab	359
c0ae90	360	if(vesicle->tape->constvolswitch == 2){
SP	361	vesicle->volume+=dvol;
	362	} else if(vesicle->tape->constvolswitch == 1){
b2fa8c	363	constvolumeaccept(vesicle,constvol_vtx_moved,constvol_vtx_backup);
SP	364	}
c0ae90	365	if(vesicle->tape->constareaswitch==2){
SP	366	vesicle->area+=darea;
	367	}
620ba7	368	if(vesicle->tape->stretchswitch==1){
SP	369	vesicle->area=temp_area;
	370	}
	371
2870ab	372	// delete all backups
SP	373	for(i=0;i<4;i++){
7efbb1	374	free(bck_vtx[i]->neigh);
SP	375	free(bck_vtx[i]->bond);
	376	free(bck_vtx[i]->tristar);
	377	free(bck_vtx[i]);
2870ab	378	free(bck_tria[i]->neigh);
SP	379	free(bck_tria[i]);
7efbb1	380	/* fprintf(stderr,"Afret backup deletion vtx neigh[%d]=",i);
SP	381	for(j=0;j<orig_vtx[i]->neigh_no;j++) fprintf(stderr," %d", orig_vtx[i]->neigh[j]->idx);
	382	fprintf(stderr,"\n");
	383	*/
2870ab	384	}
7efbb1	385	free(bck_bond);
SP	386
dd5aca	387	// vesicle_volume(vesicle);
SP	388	// fprintf(stderr,"Volume after success=%1.16e\n", vesicle->volume);
b866cf	389	return TS_SUCCESS;
aec47d	390	}
SP	391
	392
b866cf	393	ts_bool ts_flip_bond(ts_vertex k,ts_vertex it,ts_vertex km, ts_vertex kp,
032273	394	ts_bond bond, ts_triangle lm, ts_triangle lp, ts_triangle lm2, ts_triangle *lp1, ts_double w_energy){
b866cf	395
M	396	ts_uint i; //lmidx, lpidx;
	397	if(k==NULL \|\| it==NULL \|\| km==NULL \|\| kp==NULL){
	398	fatal("ts_flip_bond: You called me with invalid pointers to vertices",999);
	399	}
aec47d	400	// 2. step. We change the triangle vertices... (actual bond flip)
SP	401	for(i=0;i<3;i++) if(lm->vertex[i]== it) lm->vertex[i]= kp;
	402	for(i=0;i<3;i++) if(lp->vertex[i]== k) lp->vertex[i]= km;
e19e79	403	//fprintf(stderr,"2. step: actual bondflip made\n");
aec47d	404	// 2a. step. If any changes in triangle calculations must be done, do it here!
SP	405	// * normals are recalculated here
	406	triangle_normal_vector(lp);
	407	triangle_normal_vector(lm);
e19e79	408	//fprintf(stderr,"2a. step: triangle normals recalculated\n");
aec47d	409	// 3. step. Correct neighbours in vertex_list
SP	410
	411
30ee9c	412	vtx_remove_neighbour(k,it);
306559	413	// vtx_remove_neighbour(it,k);
e19e79	414	//fprintf(stderr,"3. step (PROGRESS): removed k and it neighbours\n");
306559	415
aec47d	416	//Tukaj pa nastopi tezava... Kam dodati soseda?
30ee9c	417	vtx_insert_neighbour(km,kp,k);
SP	418	vtx_insert_neighbour(kp,km,it);
aec47d	419	// vertex_add_neighbour(km,kp); //pazi na vrstni red.
SP	420	// vertex_add_neighbour(kp,km);
e19e79	421	//fprintf(stderr,"3. step: vertex neighbours corrected\n");
aec47d	422
SP	423	// 3a. step. If any changes to ts_vertex, do it here!
	424	// bond_length calculatons not required for it is done in energy.c
	425
	426	// 4. step. Correct bond_list (don't know why I still have it!)
	427	bond->vtx1=km;
	428	bond->vtx2=kp;
	429	//fprintf(stderr,"4. step: bondlist corrected\n");
	430
	431
	432	// 5. step. Correct neighbouring triangles
	433
	434	triangle_remove_neighbour(lp,lp1);
e19e79	435	// fprintf(stderr,".\n");
aec47d	436	triangle_remove_neighbour(lp1,lp);
SP	437	// fprintf(stderr,".\n");
	438	triangle_remove_neighbour(lm,lm2);
	439	// fprintf(stderr,".\n");
	440	triangle_remove_neighbour(lm2,lm);
	441
	442	triangle_add_neighbour(lm,lp1);
	443	triangle_add_neighbour(lp1,lm);
	444	triangle_add_neighbour(lp,lm2); //Vrstni red?!
	445	triangle_add_neighbour(lm2,lp);
	446
	447	//fprintf(stderr,"5. step: triangle neigbours corrected\n");
	448
	449
	450	// 6. step. Correct tristar for vertices km, kp, k and it
	451	vertex_add_tristar(km,lp); // Preveri vrstni red!
	452	vertex_add_tristar(kp,lm);
30ee9c	453	vtx_remove_tristar(it,lm);
SP	454	vtx_remove_tristar(k,lp);
aec47d	455	//fprintf(stderr,"6. step: tristar corrected\n");
SP	456	energy_vertex(k);
	457	energy_vertex(kp);
	458	energy_vertex(km);
	459	energy_vertex(it);
032273	460	attraction_bond_energy(bond, w_energy);
aec47d	461	// END modifications to data structure!
SP	462	return TS_SUCCESS;
	463	}