trisurf-ng.git - Gitblit

Added comments for spontaneous curvature in energy.c and tape

Samo Penic

2017-09-19 e6efc61995516174081e923004477e3ff0853515

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"
	12	//#include "io.h"
9166cb	13	#include "io.h"
aec47d	14	#include<stdio.h>
SP	15	#include "vertexmove.h"
1ad6d1	16	#include <string.h>
43c042	17	#include "constvol.h"
aec47d	18
fedf2b	19	ts_bool single_verticle_timestep(ts_vesicle vesicle,ts_vertex vtx,ts_double *rn){
aec47d	20	ts_uint i;
SP	21	ts_double dist;
	22	ts_bool retval;
	23	ts_uint cellidx;
c0ae90	24	ts_double delta_energy, delta_energy_cv,oenergy,dvol=0.0, darea=0.0;
ed31fe	25	ts_double costheta,sintheta,phi,r;
1ad6d1	26	//This will hold all the information of vtx and its neighbours
958e0e	27	ts_vertex backupvtx[20], constvol_vtx_moved=NULL, constvol_vtx_backup=NULL;
dcd350	28	memcpy((void )&backupvtx[0],(void )vtx,sizeof(ts_vertex));
a63f17	29
SP	30	//Some stupid tests for debugging cell occupation!
	31	/* cellidx=vertex_self_avoidance(vesicle, vtx);
	32	if(vesicle->clist->cell[cellidx]==vtx->cell){
	33	fprintf(stderr,"Idx match!\n");
	34	} else {
	35	fprintf(stderr,"***** Idx don't match!\n");
	36	fatal("ENding.",1);
	37	}
	38	*/
	39
352fad	40	//temporarly moving the vertex
672ae4	41	// vtx->x=vtx->x+vesicle->stepsize(2.0rn[0]-1.0);
SP	42	// vtx->y=vtx->y+vesicle->stepsize(2.0rn[1]-1.0);
	43	// vtx->z=vtx->z+vesicle->stepsize(2.0rn[2]-1.0);
	44
c0ae90	45	//random move in a sphere with radius stepsize:
ed31fe	46	r=vesicle->stepsize*rn[0];
M	47	phi=rn[1]2M_PI;
	48	costheta=2*rn[2]-1;
	49	sintheta=sqrt(1-pow(costheta,2));
672ae4	50	vtx->x=vtx->x+rsinthetacos(phi);
SP	51	vtx->y=vtx->y+rsinthetasin(phi);
	52	vtx->z=vtx->z+r*costheta;
	53
	54
c0ae90	55	//distance with neighbours check
8f6a69	56	for(i=0;i<vtx->neigh_no;i++){
352fad	57	dist=vtx_distance_sq(vtx,vtx->neigh[i]);
8f6a69	58	if(dist<1.0 \|\| dist>vesicle->dmax) {
c0ae90	59	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
SP	60	return TS_FAIL;
8f6a69	61	}
aec47d	62	}
304510	63
M	64	// Distance with grafted poly-vertex check:
	65	if(vtx->grafted_poly!=NULL){
	66	dist=vtx_distance_sq(vtx,vtx->grafted_poly->vlist->vtx[0]);
	67	if(dist<1.0 \|\| dist>vesicle->dmax) {
	68	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
	69	return TS_FAIL;
	70	}
	71	}
	72
fe24d2	73	// TODO: Maybe faster if checks only nucleus-neighboring cells
M	74	// Nucleus penetration check:
bac004	75	//#define SQ(x) x*x
37791b	76	if(vesicle->R_nucleus>0.0){
bac004	77	if ((vtx->x-vesicle->nucleus_center[0])(vtx->x-vesicle->nucleus_center[0])+ (vtx->y-vesicle->nucleus_center[1])(vtx->y-vesicle->nucleus_center[1]) + (vtx->z-vesicle->nucleus_center[2])*(vtx->z-vesicle->nucleus_center[2]) < vesicle->R_nucleus){
fe24d2	78	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
M	79	return TS_FAIL;
	80	}
37791b	81	} else if(vesicle->R_nucleusX>0.0){
SP	82	// fprintf(stderr,"DEBUG, (Rx, Ry,Rz)^2=(%f,%f,%f)\n",vesicle->R_nucleusX, vesicle->R_nucleusY, vesicle->R_nucleusZ);
bac004	83	// if (SQ(vtx->x-vesicle->nucleus_center[0])/vesicle->R_nucleusX + SQ(vtx->y-vesicle->nucleus_center[1])/vesicle->R_nucleusY + SQ(vtx->z-vesicle->nucleus_center[2])/vesicle->R_nucleusZ < 1.0){
SP	84	if ((vtx->x-vesicle->nucleus_center[0])(vtx->x-vesicle->nucleus_center[0])/vesicle->R_nucleusX + (vtx->y-vesicle->nucleus_center[1])(vtx->y-vesicle->nucleus_center[1])/vesicle->R_nucleusY + (vtx->z-vesicle->nucleus_center[2])*(vtx->z-vesicle->nucleus_center[2])/vesicle->R_nucleusZ < 1.0){
	85	// if (SQ(vtx->x)/vesicle->R_nucleusX + SQ(vtx->y)/vesicle->R_nucleusY + SQ(vtx->z)/vesicle->R_nucleusZ < 1.0){
37791b	86	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
SP	87	return TS_FAIL;
	88	}
	89
	90	}
bac004	91	//#undef SQ
fe24d2	92	//self avoidance check with distant vertices
M	93	cellidx=vertex_self_avoidance(vesicle, vtx);
	94	//check occupation number
	95	retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
	96
aec47d	97	if(retval==TS_FAIL){
dcd350	98	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
aec47d	99	return TS_FAIL;
SP	100	}
1ad6d1	101
SP	102
c0ae90	103	//if all the tests are successful, then energy for vtx and neighbours is calculated
1ad6d1	104	for(i=0;i<vtx->neigh_no;i++){
dcd350	105	memcpy((void )&backupvtx[i+1],(void )vtx->neigh[i],sizeof(ts_vertex));
1ad6d1	106	}
aec47d	107
1121fa	108	if(vesicle->pswitch == 1 \|\| vesicle->tape->constvolswitch>0){
414b8a	109	for(i=0;i<vtx->tristar_no;i++) dvol-=vtx->tristar[i]->volume;
c0ae90	110	}
SP	111
	112	if(vesicle->tape->constareaswitch==2){
	113	for(i=0;i<vtx->tristar_no;i++) darea-=vtx->tristar[i]->area;
	114
	115	}
a63f17	116
aec47d	117	delta_energy=0;
fe5069	118
SP	119	// vesicle_volume(vesicle);
	120	// fprintf(stderr,"Volume in the beginning=%1.16e\n", vesicle->volume);
43c042	121
aec47d	122	//update the normals of triangles that share bead i.
8f6a69	123	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
a63f17	124	oenergy=vtx->energy;
aec47d	125	energy_vertex(vtx);
a63f17	126	delta_energy=vtx->xk*(vtx->energy - oenergy);
aec47d	127	//the same is done for neighbouring vertices
8f6a69	128	for(i=0;i<vtx->neigh_no;i++){
SP	129	oenergy=vtx->neigh[i]->energy;
	130	energy_vertex(vtx->neigh[i]);
	131	delta_energy+=vtx->neigh[i]->xk*(vtx->neigh[i]->energy-oenergy);
aec47d	132	}
414b8a	133
1121fa	134	if(vesicle->pswitch == 1 \|\| vesicle->tape->constvolswitch >0){
414b8a	135	for(i=0;i<vtx->tristar_no;i++) dvol+=vtx->tristar[i]->volume;
fbcbdf	136	if(vesicle->pswitch==1) delta_energy-=vesicle->pressure*dvol;
414b8a	137	};
43c042	138
c0ae90	139	if(vesicle->tape->constareaswitch==2){
SP	140	/* check whether the darea is gt epsarea */
	141	for(i=0;i<vtx->tristar_no;i++) darea+=vtx->tristar[i]->area;
	142	if(fabs(vesicle->area+darea-A0)>epsarea){
	143	//restore old state.
	144	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
	145	for(i=0;i<vtx->neigh_no;i++){
	146	vtx->neigh[i]=memcpy((void )vtx->neigh[i],(void )&backupvtx[i+1],sizeof(ts_vertex));
	147	}
	148	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
	149	//fprintf(stderr,"fajlam!\n");
	150	return TS_FAIL;
	151	}
	152
	153
	154	}
1121fa	155
SP	156	if(vesicle->tape->constvolswitch==2){
	157	/check whether the dvol is gt than epsvol /
	158	//fprintf(stderr,"DVOL=%1.16e\n",dvol);
	159	if(fabs(vesicle->volume+dvol-V0)>epsvol){
	160	//restore old state.
	161	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
	162	for(i=0;i<vtx->neigh_no;i++){
	163	vtx->neigh[i]=memcpy((void )vtx->neigh[i],(void )&backupvtx[i+1],sizeof(ts_vertex));
	164	}
	165	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
	166	//fprintf(stderr,"fajlam!\n");
	167	return TS_FAIL;
	168	}
	169
	170	} else
fe5069	171	// vesicle_volume(vesicle);
SP	172	// fprintf(stderr,"Volume before=%1.16e\n", vesicle->volume);
fbcbdf	173	if(vesicle->tape->constvolswitch == 1){
fe5069	174	retval=constvolume(vesicle, vtx, -dvol, &delta_energy_cv, &constvol_vtx_moved,&constvol_vtx_backup);
fbcbdf	175	if(retval==TS_FAIL){ // if we couldn't move the vertex to assure constant volume
SP	176	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
	177	for(i=0;i<vtx->neigh_no;i++){
	178	vtx->neigh[i]=memcpy((void )vtx->neigh[i],(void )&backupvtx[i+1],sizeof(ts_vertex));
	179	}
	180	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
fe5069	181	// fprintf(stderr,"fajlam!\n");
fbcbdf	182	return TS_FAIL;
SP	183	}
fe5069	184	// vesicle_volume(vesicle);
SP	185	// fprintf(stderr,"Volume after=%1.16e\n", vesicle->volume);
	186	// fprintf(stderr,"Volume after-dvol=%1.16e\n", vesicle->volume-dvol);
	187	// fprintf(stderr,"Denergy before=%e\n",delta_energy);
	188
fbcbdf	189	delta_energy+=delta_energy_cv;
fe5069	190	// fprintf(stderr,"Denergy after=%e\n",delta_energy);
fbcbdf	191	}
250de4	192	/* Vertices with spontaneous curvature may have spontaneous force perpendicular to the surface of the vesicle. additional delta energy is calculated in this function */
SP	193	delta_energy+=direct_force_energy(vesicle,vtx,backupvtx);
304510	194	/* No poly-bond energy for now!
fedf2b	195	if(vtx->grafted_poly!=NULL){
M	196	delta_energy+=
	197	(pow(sqrt(vtx_distance_sq(vtx, vtx->grafted_poly->vlist->vtx[0])-1),2)-
	198	pow(sqrt(vtx_distance_sq(&backupvtx[0], vtx->grafted_poly->vlist->vtx[0])-1),2)) *vtx->grafted_poly->k;
	199	}
304510	200	*/
314f2d	201	// fprintf(stderr, "DE=%f\n",delta_energy);
aec47d	202	//MONTE CARLOOOOOOOO
e5858f	203	// if(vtx->c!=0.0) printf("DE=%f\n",delta_energy);
aec47d	204	if(delta_energy>=0){
SP	205	#ifdef TS_DOUBLE_DOUBLE
3de289	206	if(exp(-delta_energy)< drand48())
aec47d	207	#endif
SP	208	#ifdef TS_DOUBLE_FLOAT
	209	if(expf(-delta_energy)< (ts_float)drand48())
	210	#endif
	211	#ifdef TS_DOUBLE_LONGDOUBLE
	212	if(expl(-delta_energy)< (ts_ldouble)drand48())
	213	#endif
	214	{
	215	//not accepted, reverting changes
fbcbdf	216	// fprintf(stderr,"MC failed\n");
dcd350	217	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
1ad6d1	218	for(i=0;i<vtx->neigh_no;i++){
a63f17	219	vtx->neigh[i]=memcpy((void )vtx->neigh[i],(void )&backupvtx[i+1],sizeof(ts_vertex));
1ad6d1	220	}
SP	221
aec47d	222	//update the normals of triangles that share bead i.
dcd350	223	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
1ad6d1	224
fe5069	225	// fprintf(stderr, "before vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z);
43c042	226	if(vesicle->tape->constvolswitch == 1){
958e0e	227	constvolumerestore(constvol_vtx_moved,constvol_vtx_backup);
43c042	228	}
fe5069	229	// fprintf(stderr, "after vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z);
dd5aca	230	// vesicle_volume(vesicle);
SP	231	// fprintf(stderr,"Volume after fail=%1.16e\n", vesicle->volume);
aec47d	232	return TS_FAIL;
SP	233	}
	234	}
2b14da	235	//accepted
fbcbdf	236	// fprintf(stderr,"MC accepted\n");
a63f17	237	// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
SP	238	if(vtx->cell!=vesicle->clist->cell[cellidx]){
	239	retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
	240	// if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
	241	if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx[0].cell,vtx);
	242
	243	}
2b14da	244
1121fa	245	if(vesicle->tape->constvolswitch == 2){
SP	246	vesicle->volume+=dvol;
	247	} else
43c042	248	if(vesicle->tape->constvolswitch == 1){
fbcbdf	249	constvolumeaccept(vesicle,constvol_vtx_moved,constvol_vtx_backup);
43c042	250	}
c0ae90	251
SP	252	if(vesicle->tape->constareaswitch==2){
	253	vesicle->area+=darea;
	254	}
a63f17	255	// if(oldcellidx);
aec47d	256	//END MONTE CARLOOOOOOO
dd5aca	257	// vesicle_volume(vesicle);
SP	258	// fprintf(stderr,"Volume after success=%1.16e\n", vesicle->volume);
aec47d	259	return TS_SUCCESS;
SP	260	}
	261
fedf2b	262
M	263	ts_bool single_poly_vertex_move(ts_vesicle vesicle,ts_poly poly,ts_vertex vtx,ts_double rn){
	264	ts_uint i;
	265	ts_bool retval;
	266	ts_uint cellidx;
304510	267	// ts_double delta_energy;
fedf2b	268	ts_double costheta,sintheta,phi,r;
304510	269	ts_double dist;
fedf2b	270	//This will hold all the information of vtx and its neighbours
M	271	ts_vertex backupvtx;
304510	272	// ts_bond backupbond[2];
fedf2b	273	memcpy((void )&backupvtx,(void )vtx,sizeof(ts_vertex));
M	274
	275	//random move in a sphere with radius stepsize:
	276	r=vesicle->stepsize*rn[0];
	277	phi=rn[1]2M_PI;
	278	costheta=2*rn[2]-1;
	279	sintheta=sqrt(1-pow(costheta,2));
	280	vtx->x=vtx->x+rsinthetacos(phi);
	281	vtx->y=vtx->y+rsinthetasin(phi);
	282	vtx->z=vtx->z+r*costheta;
	283
	284
	285	//distance with neighbours check
304510	286	for(i=0;i<vtx->neigh_no;i++){
M	287	dist=vtx_distance_sq(vtx,vtx->neigh[i]);
	288	if(dist<1.0 \|\| dist>vesicle->dmax) {
	289	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	290	return TS_FAIL;
	291	}
	292	}
	293
	294	// Distance with grafted vesicle-vertex check:
	295	if(vtx==poly->vlist->vtx[0]){
	296	dist=vtx_distance_sq(vtx,poly->grafted_vtx);
	297	if(dist<1.0 \|\| dist>vesicle->dmax) {
	298	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	299	return TS_FAIL;
	300	}
	301	}
	302
fedf2b	303
M	304	//self avoidance check with distant vertices
	305	cellidx=vertex_self_avoidance(vesicle, vtx);
	306	//check occupation number
	307	retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
	308
	309	if(retval==TS_FAIL){
	310	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	311	return TS_FAIL;
	312	}
	313
	314
	315	//if all the tests are successful, then energy for vtx and neighbours is calculated
304510	316	/* Energy ignored for now!
fedf2b	317	delta_energy=0;
M	318	for(i=0;i<vtx->bond_no;i++){
	319	memcpy((void )&backupbond[i],(void )vtx->bond[i],sizeof(ts_bond));
	320
	321	vtx->bond[i]->bond_length=sqrt(vtx_distance_sq(vtx->bond[i]->vtx1,vtx->bond[i]->vtx2));
	322	bond_energy(vtx->bond[i],poly);
	323	delta_energy+= vtx->bond[i]->energy - backupbond[i].energy;
	324	}
	325
	326	if(vtx==poly->vlist->vtx[0]){
	327	delta_energy+=
	328	(pow(sqrt(vtx_distance_sq(vtx, poly->grafted_vtx)-1),2)-
	329	pow(sqrt(vtx_distance_sq(&backupvtx, poly->grafted_vtx)-1),2)) *poly->k;
	330
	331	}
	332
	333
	334	if(delta_energy>=0){
	335	#ifdef TS_DOUBLE_DOUBLE
	336	if(exp(-delta_energy)< drand48() )
	337	#endif
	338	#ifdef TS_DOUBLE_FLOAT
	339	if(expf(-delta_energy)< (ts_float)drand48())
	340	#endif
	341	#ifdef TS_DOUBLE_LONGDOUBLE
	342	if(expl(-delta_energy)< (ts_ldouble)drand48())
	343	#endif
	344	{
	345	//not accepted, reverting changes
	346	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	347	for(i=0;i<vtx->bond_no;i++){
	348	vtx->bond[i]=memcpy((void )vtx->bond[i],(void )&backupbond[i],sizeof(ts_bond));
	349	}
	350
	351	return TS_FAIL;
	352	}
	353	}
304510	354	*/
fedf2b	355
M	356	// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
	357	if(vtx->cell!=vesicle->clist->cell[cellidx]){
	358	retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
	359	// if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
	360	if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx.cell,vtx);
	361	}
	362	// if(oldcellidx);
	363	//END MONTE CARLOOOOOOO
	364	return TS_SUCCESS;
	365	}
58230a	366
M	367
	368
	369
	370	ts_bool single_filament_vertex_move(ts_vesicle vesicle,ts_poly poly,ts_vertex vtx,ts_double rn){
	371	ts_uint i;
	372	ts_bool retval;
	373	ts_uint cellidx;
b30f45	374	ts_double delta_energy;
58230a	375	ts_double costheta,sintheta,phi,r;
M	376	ts_double dist[2];
	377	//This will hold all the information of vtx and its neighbours
b30f45	378	ts_vertex backupvtx,backupneigh[2];
58230a	379	ts_bond backupbond[2];
b30f45	380
M	381	//backup vertex:
58230a	382	memcpy((void )&backupvtx,(void )vtx,sizeof(ts_vertex));
M	383
	384	//random move in a sphere with radius stepsize:
	385	r=vesicle->stepsize*rn[0];
	386	phi=rn[1]2M_PI;
	387	costheta=2*rn[2]-1;
	388	sintheta=sqrt(1-pow(costheta,2));
	389	vtx->x=vtx->x+rsinthetacos(phi);
	390	vtx->y=vtx->y+rsinthetasin(phi);
	391	vtx->z=vtx->z+r*costheta;
	392
	393
	394	//distance with neighbours check
	395	for(i=0;i<vtx->bond_no;i++){
	396	dist[i]=vtx_distance_sq(vtx->bond[i]->vtx1,vtx->bond[i]->vtx2);
	397	if(dist[i]<1.0 \|\| dist[i]>vesicle->dmax) {
	398	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	399	return TS_FAIL;
	400	}
	401	}
	402
fe24d2	403	// TODO: Maybe faster if checks only nucleus-neighboring cells
M	404	// Nucleus penetration check:
	405	if (vtx->xvtx->x + vtx->yvtx->y + vtx->z*vtx->z < vesicle->R_nucleus){
	406	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	407	return TS_FAIL;
	408	}
	409
58230a	410
M	411	//self avoidance check with distant vertices
	412	cellidx=vertex_self_avoidance(vesicle, vtx);
	413	//check occupation number
	414	retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
	415	if(retval==TS_FAIL){
	416	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	417	return TS_FAIL;
	418	}
	419
	420	//backup bonds
	421	for(i=0;i<vtx->bond_no;i++){
	422	memcpy(&backupbond[i],vtx->bond[i], sizeof(ts_bond));
	423	vtx->bond[i]->bond_length=sqrt(dist[i]);
	424	bond_vector(vtx->bond[i]);
b30f45	425	}
M	426
	427	//backup neighboring vertices:
	428	for(i=0;i<vtx->neigh_no;i++){
	429	memcpy(&backupneigh[i],vtx->neigh[i], sizeof(ts_vertex));
58230a	430	}
M	431
	432	//if all the tests are successful, then energy for vtx and neighbours is calculated
b30f45	433	delta_energy=0;
M	434
	435	if(vtx->bond_no == 2){
	436	vtx->energy = -(vtx->bond[0]->xvtx->bond[1]->x + vtx->bond[0]->yvtx->bond[1]->y + vtx->bond[0]->z*vtx->bond[1]->z)/vtx->bond[0]->bond_length/vtx->bond[1]->bond_length;
	437	delta_energy += vtx->energy - backupvtx.energy;
58230a	438	}
M	439
b30f45	440	for(i=0;i<vtx->neigh_no;i++){
M	441	if(vtx->neigh[i]->bond_no == 2){
	442	vtx->neigh[i]->energy = -(vtx->neigh[i]->bond[0]->xvtx->neigh[i]->bond[1]->x + vtx->neigh[i]->bond[0]->yvtx->neigh[i]->bond[1]->y + vtx->neigh[i]->bond[0]->z*vtx->neigh[i]->bond[1]->z)/vtx->neigh[i]->bond[0]->bond_length/vtx->neigh[i]->bond[1]->bond_length;
	443	delta_energy += vtx->neigh[i]->energy - backupneigh[i].energy;
	444	}
58230a	445	}
M	446
b30f45	447	// poly->k is filament persistence length (in units l_min)
M	448	delta_energy *= poly->k;
58230a	449
M	450	if(delta_energy>=0){
	451	#ifdef TS_DOUBLE_DOUBLE
	452	if(exp(-delta_energy)< drand48() )
	453	#endif
	454	#ifdef TS_DOUBLE_FLOAT
	455	if(expf(-delta_energy)< (ts_float)drand48())
	456	#endif
	457	#ifdef TS_DOUBLE_LONGDOUBLE
	458	if(expl(-delta_energy)< (ts_ldouble)drand48())
	459	#endif
	460	{
	461	//not accepted, reverting changes
	462	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
b30f45	463	for(i=0;i<vtx->neigh_no;i++){
M	464	memcpy(vtx->neigh[i],&backupneigh[i],sizeof(ts_vertex));
	465	}
58230a	466	for(i=0;i<vtx->bond_no;i++){
b30f45	467	vtx->bond[i]=memcpy((void )vtx->bond[i],(void )&backupbond[i],sizeof(ts_bond));
58230a	468	}
M	469
	470	return TS_FAIL;
	471	}
	472	}
	473
b30f45	474
58230a	475	// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
M	476	if(vtx->cell!=vesicle->clist->cell[cellidx]){
	477	retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
	478	// if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
	479	if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx.cell,vtx);
	480	}
	481	// if(oldcellidx);
	482	//END MONTE CARLOOOOOOO
	483	return TS_SUCCESS;
	484	}