trisurf-ng.git - Gitblit

Samo Penic

2018-09-25 5eefcc281fda031d322599fd7094da4fc8450948

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
267cf1	102	// plane confinement test
SP	103	if(vesicle->tape->plane_confinement_switch){
5eefcc	104	if(vtx->z > vesicle->confinement_plane.z_max \|\| vtx->z < vesicle->confinement_plane.z_min){
267cf1	105	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
SP	106	return TS_FAIL;
	107	}
	108	}
c0ae90	109	//if all the tests are successful, then energy for vtx and neighbours is calculated
1ad6d1	110	for(i=0;i<vtx->neigh_no;i++){
dcd350	111	memcpy((void )&backupvtx[i+1],(void )vtx->neigh[i],sizeof(ts_vertex));
1ad6d1	112	}
aec47d	113
1121fa	114	if(vesicle->pswitch == 1 \|\| vesicle->tape->constvolswitch>0){
414b8a	115	for(i=0;i<vtx->tristar_no;i++) dvol-=vtx->tristar[i]->volume;
c0ae90	116	}
SP	117
	118	if(vesicle->tape->constareaswitch==2){
	119	for(i=0;i<vtx->tristar_no;i++) darea-=vtx->tristar[i]->area;
	120
	121	}
a63f17	122
aec47d	123	delta_energy=0;
fe5069	124
SP	125	// vesicle_volume(vesicle);
	126	// fprintf(stderr,"Volume in the beginning=%1.16e\n", vesicle->volume);
43c042	127
aec47d	128	//update the normals of triangles that share bead i.
8f6a69	129	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
a63f17	130	oenergy=vtx->energy;
aec47d	131	energy_vertex(vtx);
a63f17	132	delta_energy=vtx->xk*(vtx->energy - oenergy);
aec47d	133	//the same is done for neighbouring vertices
8f6a69	134	for(i=0;i<vtx->neigh_no;i++){
SP	135	oenergy=vtx->neigh[i]->energy;
	136	energy_vertex(vtx->neigh[i]);
	137	delta_energy+=vtx->neigh[i]->xk*(vtx->neigh[i]->energy-oenergy);
aec47d	138	}
414b8a	139
1121fa	140	if(vesicle->pswitch == 1 \|\| vesicle->tape->constvolswitch >0){
414b8a	141	for(i=0;i<vtx->tristar_no;i++) dvol+=vtx->tristar[i]->volume;
fbcbdf	142	if(vesicle->pswitch==1) delta_energy-=vesicle->pressure*dvol;
414b8a	143	};
43c042	144
c0ae90	145	if(vesicle->tape->constareaswitch==2){
SP	146	/* check whether the darea is gt epsarea */
	147	for(i=0;i<vtx->tristar_no;i++) darea+=vtx->tristar[i]->area;
	148	if(fabs(vesicle->area+darea-A0)>epsarea){
	149	//restore old state.
	150	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
	151	for(i=0;i<vtx->neigh_no;i++){
	152	vtx->neigh[i]=memcpy((void )vtx->neigh[i],(void )&backupvtx[i+1],sizeof(ts_vertex));
	153	}
	154	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
	155	//fprintf(stderr,"fajlam!\n");
	156	return TS_FAIL;
	157	}
	158
	159
	160	}
1121fa	161
SP	162	if(vesicle->tape->constvolswitch==2){
	163	/check whether the dvol is gt than epsvol /
	164	//fprintf(stderr,"DVOL=%1.16e\n",dvol);
	165	if(fabs(vesicle->volume+dvol-V0)>epsvol){
	166	//restore old state.
	167	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
	168	for(i=0;i<vtx->neigh_no;i++){
	169	vtx->neigh[i]=memcpy((void )vtx->neigh[i],(void )&backupvtx[i+1],sizeof(ts_vertex));
	170	}
	171	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
	172	//fprintf(stderr,"fajlam!\n");
	173	return TS_FAIL;
	174	}
	175
	176	} else
fe5069	177	// vesicle_volume(vesicle);
SP	178	// fprintf(stderr,"Volume before=%1.16e\n", vesicle->volume);
fbcbdf	179	if(vesicle->tape->constvolswitch == 1){
fe5069	180	retval=constvolume(vesicle, vtx, -dvol, &delta_energy_cv, &constvol_vtx_moved,&constvol_vtx_backup);
fbcbdf	181	if(retval==TS_FAIL){ // if we couldn't move the vertex to assure constant volume
SP	182	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
	183	for(i=0;i<vtx->neigh_no;i++){
	184	vtx->neigh[i]=memcpy((void )vtx->neigh[i],(void )&backupvtx[i+1],sizeof(ts_vertex));
	185	}
	186	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
fe5069	187	// fprintf(stderr,"fajlam!\n");
fbcbdf	188	return TS_FAIL;
SP	189	}
fe5069	190	// vesicle_volume(vesicle);
SP	191	// fprintf(stderr,"Volume after=%1.16e\n", vesicle->volume);
	192	// fprintf(stderr,"Volume after-dvol=%1.16e\n", vesicle->volume-dvol);
	193	// fprintf(stderr,"Denergy before=%e\n",delta_energy);
	194
fbcbdf	195	delta_energy+=delta_energy_cv;
fe5069	196	// fprintf(stderr,"Denergy after=%e\n",delta_energy);
fbcbdf	197	}
250de4	198	/* Vertices with spontaneous curvature may have spontaneous force perpendicular to the surface of the vesicle. additional delta energy is calculated in this function */
SP	199	delta_energy+=direct_force_energy(vesicle,vtx,backupvtx);
304510	200	/* No poly-bond energy for now!
fedf2b	201	if(vtx->grafted_poly!=NULL){
M	202	delta_energy+=
	203	(pow(sqrt(vtx_distance_sq(vtx, vtx->grafted_poly->vlist->vtx[0])-1),2)-
	204	pow(sqrt(vtx_distance_sq(&backupvtx[0], vtx->grafted_poly->vlist->vtx[0])-1),2)) *vtx->grafted_poly->k;
	205	}
304510	206	*/
314f2d	207	// fprintf(stderr, "DE=%f\n",delta_energy);
aec47d	208	//MONTE CARLOOOOOOOO
e5858f	209	// if(vtx->c!=0.0) printf("DE=%f\n",delta_energy);
267cf1	210	// plane confinement
SP	211	if(vesicle->tape->plane_confinement_switch){
	212	//if planes are not close enough, then repusion force is on
	213	if(vesicle->confinement_plane.z_max-vesicle->confinement_plane.z_min > vesicle->tape->plane_d){
5eefcc	214	//ts_fprintf(stderr,"force!!!\n");
SP	215	delta_energy-=vesicle->tape->plane_F * ( 1.0/pow(backupvtx->z-vesicle->confinement_plane.z_min,2) + 1.0/pow(-backupvtx->z+vesicle->confinement_plane.z_max,2) );
	216	delta_energy+=vesicle->tape->plane_F * ( 1.0/pow(vtx->z-vesicle->confinement_plane.z_min,2) + +1.0/pow(-vtx->z+vesicle->confinement_plane.z_max,2) );
267cf1	217
SP	218	}
	219	}
	220	// end plane confinement
aec47d	221	if(delta_energy>=0){
SP	222	#ifdef TS_DOUBLE_DOUBLE
3de289	223	if(exp(-delta_energy)< drand48())
aec47d	224	#endif
SP	225	#ifdef TS_DOUBLE_FLOAT
	226	if(expf(-delta_energy)< (ts_float)drand48())
	227	#endif
	228	#ifdef TS_DOUBLE_LONGDOUBLE
	229	if(expl(-delta_energy)< (ts_ldouble)drand48())
	230	#endif
	231	{
	232	//not accepted, reverting changes
fbcbdf	233	// fprintf(stderr,"MC failed\n");
dcd350	234	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
1ad6d1	235	for(i=0;i<vtx->neigh_no;i++){
a63f17	236	vtx->neigh[i]=memcpy((void )vtx->neigh[i],(void )&backupvtx[i+1],sizeof(ts_vertex));
1ad6d1	237	}
SP	238
aec47d	239	//update the normals of triangles that share bead i.
dcd350	240	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
1ad6d1	241
fe5069	242	// fprintf(stderr, "before vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z);
43c042	243	if(vesicle->tape->constvolswitch == 1){
958e0e	244	constvolumerestore(constvol_vtx_moved,constvol_vtx_backup);
43c042	245	}
fe5069	246	// fprintf(stderr, "after vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z);
dd5aca	247	// vesicle_volume(vesicle);
SP	248	// fprintf(stderr,"Volume after fail=%1.16e\n", vesicle->volume);
aec47d	249	return TS_FAIL;
SP	250	}
	251	}
2b14da	252	//accepted
fbcbdf	253	// fprintf(stderr,"MC accepted\n");
a63f17	254	// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
SP	255	if(vtx->cell!=vesicle->clist->cell[cellidx]){
	256	retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
	257	// if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
	258	if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx[0].cell,vtx);
	259
	260	}
2b14da	261
1121fa	262	if(vesicle->tape->constvolswitch == 2){
SP	263	vesicle->volume+=dvol;
	264	} else
43c042	265	if(vesicle->tape->constvolswitch == 1){
fbcbdf	266	constvolumeaccept(vesicle,constvol_vtx_moved,constvol_vtx_backup);
43c042	267	}
c0ae90	268
SP	269	if(vesicle->tape->constareaswitch==2){
	270	vesicle->area+=darea;
	271	}
a63f17	272	// if(oldcellidx);
aec47d	273	//END MONTE CARLOOOOOOO
dd5aca	274	// vesicle_volume(vesicle);
SP	275	// fprintf(stderr,"Volume after success=%1.16e\n", vesicle->volume);
aec47d	276	return TS_SUCCESS;
SP	277	}
	278
fedf2b	279
M	280	ts_bool single_poly_vertex_move(ts_vesicle vesicle,ts_poly poly,ts_vertex vtx,ts_double rn){
	281	ts_uint i;
	282	ts_bool retval;
	283	ts_uint cellidx;
304510	284	// ts_double delta_energy;
fedf2b	285	ts_double costheta,sintheta,phi,r;
304510	286	ts_double dist;
fedf2b	287	//This will hold all the information of vtx and its neighbours
M	288	ts_vertex backupvtx;
304510	289	// ts_bond backupbond[2];
fedf2b	290	memcpy((void )&backupvtx,(void )vtx,sizeof(ts_vertex));
M	291
	292	//random move in a sphere with radius stepsize:
	293	r=vesicle->stepsize*rn[0];
	294	phi=rn[1]2M_PI;
	295	costheta=2*rn[2]-1;
	296	sintheta=sqrt(1-pow(costheta,2));
	297	vtx->x=vtx->x+rsinthetacos(phi);
	298	vtx->y=vtx->y+rsinthetasin(phi);
	299	vtx->z=vtx->z+r*costheta;
	300
	301
	302	//distance with neighbours check
304510	303	for(i=0;i<vtx->neigh_no;i++){
M	304	dist=vtx_distance_sq(vtx,vtx->neigh[i]);
	305	if(dist<1.0 \|\| dist>vesicle->dmax) {
	306	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	307	return TS_FAIL;
	308	}
	309	}
	310
	311	// Distance with grafted vesicle-vertex check:
	312	if(vtx==poly->vlist->vtx[0]){
	313	dist=vtx_distance_sq(vtx,poly->grafted_vtx);
	314	if(dist<1.0 \|\| dist>vesicle->dmax) {
	315	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	316	return TS_FAIL;
	317	}
	318	}
	319
fedf2b	320
M	321	//self avoidance check with distant vertices
	322	cellidx=vertex_self_avoidance(vesicle, vtx);
	323	//check occupation number
	324	retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
	325
	326	if(retval==TS_FAIL){
	327	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	328	return TS_FAIL;
	329	}
	330
	331
	332	//if all the tests are successful, then energy for vtx and neighbours is calculated
304510	333	/* Energy ignored for now!
fedf2b	334	delta_energy=0;
M	335	for(i=0;i<vtx->bond_no;i++){
	336	memcpy((void )&backupbond[i],(void )vtx->bond[i],sizeof(ts_bond));
	337
	338	vtx->bond[i]->bond_length=sqrt(vtx_distance_sq(vtx->bond[i]->vtx1,vtx->bond[i]->vtx2));
	339	bond_energy(vtx->bond[i],poly);
	340	delta_energy+= vtx->bond[i]->energy - backupbond[i].energy;
	341	}
	342
	343	if(vtx==poly->vlist->vtx[0]){
	344	delta_energy+=
	345	(pow(sqrt(vtx_distance_sq(vtx, poly->grafted_vtx)-1),2)-
	346	pow(sqrt(vtx_distance_sq(&backupvtx, poly->grafted_vtx)-1),2)) *poly->k;
	347
	348	}
	349
	350
	351	if(delta_energy>=0){
	352	#ifdef TS_DOUBLE_DOUBLE
	353	if(exp(-delta_energy)< drand48() )
	354	#endif
	355	#ifdef TS_DOUBLE_FLOAT
	356	if(expf(-delta_energy)< (ts_float)drand48())
	357	#endif
	358	#ifdef TS_DOUBLE_LONGDOUBLE
	359	if(expl(-delta_energy)< (ts_ldouble)drand48())
	360	#endif
	361	{
	362	//not accepted, reverting changes
	363	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	364	for(i=0;i<vtx->bond_no;i++){
	365	vtx->bond[i]=memcpy((void )vtx->bond[i],(void )&backupbond[i],sizeof(ts_bond));
	366	}
	367
	368	return TS_FAIL;
	369	}
	370	}
304510	371	*/
fedf2b	372
M	373	// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
	374	if(vtx->cell!=vesicle->clist->cell[cellidx]){
	375	retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
	376	// if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
	377	if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx.cell,vtx);
	378	}
	379	// if(oldcellidx);
	380	//END MONTE CARLOOOOOOO
	381	return TS_SUCCESS;
	382	}
58230a	383
M	384
	385
	386
	387	ts_bool single_filament_vertex_move(ts_vesicle vesicle,ts_poly poly,ts_vertex vtx,ts_double rn){
	388	ts_uint i;
	389	ts_bool retval;
	390	ts_uint cellidx;
b30f45	391	ts_double delta_energy;
58230a	392	ts_double costheta,sintheta,phi,r;
M	393	ts_double dist[2];
	394	//This will hold all the information of vtx and its neighbours
b30f45	395	ts_vertex backupvtx,backupneigh[2];
58230a	396	ts_bond backupbond[2];
b30f45	397
M	398	//backup vertex:
58230a	399	memcpy((void )&backupvtx,(void )vtx,sizeof(ts_vertex));
M	400
	401	//random move in a sphere with radius stepsize:
	402	r=vesicle->stepsize*rn[0];
	403	phi=rn[1]2M_PI;
	404	costheta=2*rn[2]-1;
	405	sintheta=sqrt(1-pow(costheta,2));
	406	vtx->x=vtx->x+rsinthetacos(phi);
	407	vtx->y=vtx->y+rsinthetasin(phi);
	408	vtx->z=vtx->z+r*costheta;
	409
	410
	411	//distance with neighbours check
	412	for(i=0;i<vtx->bond_no;i++){
	413	dist[i]=vtx_distance_sq(vtx->bond[i]->vtx1,vtx->bond[i]->vtx2);
	414	if(dist[i]<1.0 \|\| dist[i]>vesicle->dmax) {
	415	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	416	return TS_FAIL;
	417	}
	418	}
	419
fe24d2	420	// TODO: Maybe faster if checks only nucleus-neighboring cells
M	421	// Nucleus penetration check:
	422	if (vtx->xvtx->x + vtx->yvtx->y + vtx->z*vtx->z < vesicle->R_nucleus){
	423	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	424	return TS_FAIL;
	425	}
	426
58230a	427
M	428	//self avoidance check with distant vertices
	429	cellidx=vertex_self_avoidance(vesicle, vtx);
	430	//check occupation number
	431	retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
	432	if(retval==TS_FAIL){
	433	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	434	return TS_FAIL;
	435	}
	436
	437	//backup bonds
	438	for(i=0;i<vtx->bond_no;i++){
	439	memcpy(&backupbond[i],vtx->bond[i], sizeof(ts_bond));
	440	vtx->bond[i]->bond_length=sqrt(dist[i]);
	441	bond_vector(vtx->bond[i]);
b30f45	442	}
M	443
	444	//backup neighboring vertices:
	445	for(i=0;i<vtx->neigh_no;i++){
	446	memcpy(&backupneigh[i],vtx->neigh[i], sizeof(ts_vertex));
58230a	447	}
M	448
	449	//if all the tests are successful, then energy for vtx and neighbours is calculated
b30f45	450	delta_energy=0;
M	451
	452	if(vtx->bond_no == 2){
	453	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;
	454	delta_energy += vtx->energy - backupvtx.energy;
58230a	455	}
M	456
b30f45	457	for(i=0;i<vtx->neigh_no;i++){
M	458	if(vtx->neigh[i]->bond_no == 2){
	459	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;
	460	delta_energy += vtx->neigh[i]->energy - backupneigh[i].energy;
	461	}
58230a	462	}
M	463
b30f45	464	// poly->k is filament persistence length (in units l_min)
M	465	delta_energy *= poly->k;
58230a	466
M	467	if(delta_energy>=0){
	468	#ifdef TS_DOUBLE_DOUBLE
	469	if(exp(-delta_energy)< drand48() )
	470	#endif
	471	#ifdef TS_DOUBLE_FLOAT
	472	if(expf(-delta_energy)< (ts_float)drand48())
	473	#endif
	474	#ifdef TS_DOUBLE_LONGDOUBLE
	475	if(expl(-delta_energy)< (ts_ldouble)drand48())
	476	#endif
	477	{
	478	//not accepted, reverting changes
	479	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
b30f45	480	for(i=0;i<vtx->neigh_no;i++){
M	481	memcpy(vtx->neigh[i],&backupneigh[i],sizeof(ts_vertex));
	482	}
58230a	483	for(i=0;i<vtx->bond_no;i++){
b30f45	484	vtx->bond[i]=memcpy((void )vtx->bond[i],(void )&backupbond[i],sizeof(ts_bond));
58230a	485	}
M	486
	487	return TS_FAIL;
	488	}
	489	}
	490
b30f45	491
58230a	492	// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
M	493	if(vtx->cell!=vesicle->clist->cell[cellidx]){
	494	retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
	495	// if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
	496	if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx.cell,vtx);
	497	}
	498	// if(oldcellidx);
	499	//END MONTE CARLOOOOOOO
	500	return TS_SUCCESS;
	501	}