trisurf-ng.git - Gitblit

Samo Penic

2018-12-11 0dd5baa7166ab9abd7ef2d6b374e72beab03ef2a

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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	}
88bdd7	91
SP	92	// plane confinement check whether the new position of vertex will be out of bounds
	93	if(vesicle->tape->plane_confinement_switch){
	94	if(vtx->z>vesicle->confinement_plane.z_max \|\| vtx->z<vesicle->confinement_plane.z_min){
	95	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
	96	return TS_FAIL;
	97	}
	98	}
bac004	99	//#undef SQ
fe24d2	100	//self avoidance check with distant vertices
M	101	cellidx=vertex_self_avoidance(vesicle, vtx);
	102	//check occupation number
	103	retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
	104
aec47d	105	if(retval==TS_FAIL){
dcd350	106	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
aec47d	107	return TS_FAIL;
SP	108	}
1ad6d1	109
SP	110
c0ae90	111	//if all the tests are successful, then energy for vtx and neighbours is calculated
1ad6d1	112	for(i=0;i<vtx->neigh_no;i++){
dcd350	113	memcpy((void )&backupvtx[i+1],(void )vtx->neigh[i],sizeof(ts_vertex));
1ad6d1	114	}
aec47d	115
1121fa	116	if(vesicle->pswitch == 1 \|\| vesicle->tape->constvolswitch>0){
414b8a	117	for(i=0;i<vtx->tristar_no;i++) dvol-=vtx->tristar[i]->volume;
c0ae90	118	}
SP	119
	120	if(vesicle->tape->constareaswitch==2){
	121	for(i=0;i<vtx->tristar_no;i++) darea-=vtx->tristar[i]->area;
	122
	123	}
a63f17	124
aec47d	125	delta_energy=0;
0dd5ba	126
SP	127
fe5069	128	// vesicle_volume(vesicle);
SP	129	// fprintf(stderr,"Volume in the beginning=%1.16e\n", vesicle->volume);
43c042	130
aec47d	131	//update the normals of triangles that share bead i.
8f6a69	132	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
a63f17	133	oenergy=vtx->energy;
aec47d	134	energy_vertex(vtx);
a63f17	135	delta_energy=vtx->xk*(vtx->energy - oenergy);
aec47d	136	//the same is done for neighbouring vertices
8f6a69	137	for(i=0;i<vtx->neigh_no;i++){
SP	138	oenergy=vtx->neigh[i]->energy;
	139	energy_vertex(vtx->neigh[i]);
	140	delta_energy+=vtx->neigh[i]->xk*(vtx->neigh[i]->energy-oenergy);
aec47d	141	}
414b8a	142
1121fa	143	if(vesicle->pswitch == 1 \|\| vesicle->tape->constvolswitch >0){
414b8a	144	for(i=0;i<vtx->tristar_no;i++) dvol+=vtx->tristar[i]->volume;
fbcbdf	145	if(vesicle->pswitch==1) delta_energy-=vesicle->pressure*dvol;
414b8a	146	};
43c042	147
c0ae90	148	if(vesicle->tape->constareaswitch==2){
SP	149	/* check whether the darea is gt epsarea */
	150	for(i=0;i<vtx->tristar_no;i++) darea+=vtx->tristar[i]->area;
	151	if(fabs(vesicle->area+darea-A0)>epsarea){
	152	//restore old state.
	153	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
	154	for(i=0;i<vtx->neigh_no;i++){
	155	vtx->neigh[i]=memcpy((void )vtx->neigh[i],(void )&backupvtx[i+1],sizeof(ts_vertex));
	156	}
	157	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
	158	//fprintf(stderr,"fajlam!\n");
	159	return TS_FAIL;
	160	}
	161
	162
	163	}
1121fa	164
SP	165	if(vesicle->tape->constvolswitch==2){
	166	/check whether the dvol is gt than epsvol /
	167	//fprintf(stderr,"DVOL=%1.16e\n",dvol);
	168	if(fabs(vesicle->volume+dvol-V0)>epsvol){
	169	//restore old state.
	170	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
	171	for(i=0;i<vtx->neigh_no;i++){
	172	vtx->neigh[i]=memcpy((void )vtx->neigh[i],(void )&backupvtx[i+1],sizeof(ts_vertex));
	173	}
	174	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
	175	//fprintf(stderr,"fajlam!\n");
	176	return TS_FAIL;
	177	}
	178
	179	} else
fe5069	180	// vesicle_volume(vesicle);
SP	181	// fprintf(stderr,"Volume before=%1.16e\n", vesicle->volume);
fbcbdf	182	if(vesicle->tape->constvolswitch == 1){
fe5069	183	retval=constvolume(vesicle, vtx, -dvol, &delta_energy_cv, &constvol_vtx_moved,&constvol_vtx_backup);
fbcbdf	184	if(retval==TS_FAIL){ // if we couldn't move the vertex to assure constant volume
SP	185	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
	186	for(i=0;i<vtx->neigh_no;i++){
	187	vtx->neigh[i]=memcpy((void )vtx->neigh[i],(void )&backupvtx[i+1],sizeof(ts_vertex));
	188	}
	189	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
fe5069	190	// fprintf(stderr,"fajlam!\n");
fbcbdf	191	return TS_FAIL;
SP	192	}
fe5069	193	// vesicle_volume(vesicle);
SP	194	// fprintf(stderr,"Volume after=%1.16e\n", vesicle->volume);
	195	// fprintf(stderr,"Volume after-dvol=%1.16e\n", vesicle->volume-dvol);
	196	// fprintf(stderr,"Denergy before=%e\n",delta_energy);
	197
fbcbdf	198	delta_energy+=delta_energy_cv;
fe5069	199	// fprintf(stderr,"Denergy after=%e\n",delta_energy);
fbcbdf	200	}
250de4	201	/* Vertices with spontaneous curvature may have spontaneous force perpendicular to the surface of the vesicle. additional delta energy is calculated in this function */
SP	202	delta_energy+=direct_force_energy(vesicle,vtx,backupvtx);
304510	203	/* No poly-bond energy for now!
fedf2b	204	if(vtx->grafted_poly!=NULL){
M	205	delta_energy+=
	206	(pow(sqrt(vtx_distance_sq(vtx, vtx->grafted_poly->vlist->vtx[0])-1),2)-
	207	pow(sqrt(vtx_distance_sq(&backupvtx[0], vtx->grafted_poly->vlist->vtx[0])-1),2)) *vtx->grafted_poly->k;
	208	}
304510	209	*/
0dd5ba	210
SP	211	// plane confinement energy due to compressing force
	212	if(vesicle->tape->plane_confinement_switch){
	213	if(vesicle->confinement_plane.force_switch){
	214	//substract old energy
	215	if(abs(vesicle->tape->plane_d/2.0-vesicle->confinement_plane.z_max)>1e-10) {
	216	delta_energy-=vesicle->tape->plane_F / pow(vesicle->confinement_plane.z_max-backupvtx[0].z,2);
	217	delta_energy+=vesicle->tape->plane_F / pow(vesicle->confinement_plane.z_max-vtx->z,2);
	218	}
	219	if(abs(-vesicle->tape->plane_d/2.0-vesicle->confinement_plane.z_min)>1e-10) {
	220	delta_energy-=vesicle->tape->plane_F / pow(vesicle->confinement_plane.z_min-backupvtx[0].z,2);
	221	delta_energy+=vesicle->tape->plane_F / pow(vesicle->confinement_plane.z_min-vtx->z,2);
	222	}
	223	}
	224	}
	225
314f2d	226	// fprintf(stderr, "DE=%f\n",delta_energy);
aec47d	227	//MONTE CARLOOOOOOOO
e5858f	228	// if(vtx->c!=0.0) printf("DE=%f\n",delta_energy);
aec47d	229	if(delta_energy>=0){
SP	230	#ifdef TS_DOUBLE_DOUBLE
3de289	231	if(exp(-delta_energy)< drand48())
aec47d	232	#endif
SP	233	#ifdef TS_DOUBLE_FLOAT
	234	if(expf(-delta_energy)< (ts_float)drand48())
	235	#endif
	236	#ifdef TS_DOUBLE_LONGDOUBLE
	237	if(expl(-delta_energy)< (ts_ldouble)drand48())
	238	#endif
	239	{
	240	//not accepted, reverting changes
fbcbdf	241	// fprintf(stderr,"MC failed\n");
dcd350	242	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
1ad6d1	243	for(i=0;i<vtx->neigh_no;i++){
a63f17	244	vtx->neigh[i]=memcpy((void )vtx->neigh[i],(void )&backupvtx[i+1],sizeof(ts_vertex));
1ad6d1	245	}
SP	246
aec47d	247	//update the normals of triangles that share bead i.
dcd350	248	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
1ad6d1	249
fe5069	250	// fprintf(stderr, "before vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z);
43c042	251	if(vesicle->tape->constvolswitch == 1){
958e0e	252	constvolumerestore(constvol_vtx_moved,constvol_vtx_backup);
43c042	253	}
fe5069	254	// fprintf(stderr, "after vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z);
dd5aca	255	// vesicle_volume(vesicle);
SP	256	// fprintf(stderr,"Volume after fail=%1.16e\n", vesicle->volume);
aec47d	257	return TS_FAIL;
SP	258	}
	259	}
2b14da	260	//accepted
fbcbdf	261	// fprintf(stderr,"MC accepted\n");
a63f17	262	// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
SP	263	if(vtx->cell!=vesicle->clist->cell[cellidx]){
	264	retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
	265	// if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
	266	if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx[0].cell,vtx);
	267
	268	}
2b14da	269
1121fa	270	if(vesicle->tape->constvolswitch == 2){
SP	271	vesicle->volume+=dvol;
	272	} else
43c042	273	if(vesicle->tape->constvolswitch == 1){
fbcbdf	274	constvolumeaccept(vesicle,constvol_vtx_moved,constvol_vtx_backup);
43c042	275	}
c0ae90	276
SP	277	if(vesicle->tape->constareaswitch==2){
	278	vesicle->area+=darea;
	279	}
a63f17	280	// if(oldcellidx);
aec47d	281	//END MONTE CARLOOOOOOO
dd5aca	282	// vesicle_volume(vesicle);
SP	283	// fprintf(stderr,"Volume after success=%1.16e\n", vesicle->volume);
aec47d	284	return TS_SUCCESS;
SP	285	}
	286
fedf2b	287
M	288	ts_bool single_poly_vertex_move(ts_vesicle vesicle,ts_poly poly,ts_vertex vtx,ts_double rn){
	289	ts_uint i;
	290	ts_bool retval;
	291	ts_uint cellidx;
304510	292	// ts_double delta_energy;
fedf2b	293	ts_double costheta,sintheta,phi,r;
304510	294	ts_double dist;
fedf2b	295	//This will hold all the information of vtx and its neighbours
M	296	ts_vertex backupvtx;
304510	297	// ts_bond backupbond[2];
fedf2b	298	memcpy((void )&backupvtx,(void )vtx,sizeof(ts_vertex));
M	299
	300	//random move in a sphere with radius stepsize:
	301	r=vesicle->stepsize*rn[0];
	302	phi=rn[1]2M_PI;
	303	costheta=2*rn[2]-1;
	304	sintheta=sqrt(1-pow(costheta,2));
	305	vtx->x=vtx->x+rsinthetacos(phi);
	306	vtx->y=vtx->y+rsinthetasin(phi);
	307	vtx->z=vtx->z+r*costheta;
	308
	309
	310	//distance with neighbours check
304510	311	for(i=0;i<vtx->neigh_no;i++){
M	312	dist=vtx_distance_sq(vtx,vtx->neigh[i]);
	313	if(dist<1.0 \|\| dist>vesicle->dmax) {
	314	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	315	return TS_FAIL;
	316	}
	317	}
	318
	319	// Distance with grafted vesicle-vertex check:
	320	if(vtx==poly->vlist->vtx[0]){
	321	dist=vtx_distance_sq(vtx,poly->grafted_vtx);
	322	if(dist<1.0 \|\| dist>vesicle->dmax) {
	323	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	324	return TS_FAIL;
	325	}
	326	}
	327
fedf2b	328
M	329	//self avoidance check with distant vertices
	330	cellidx=vertex_self_avoidance(vesicle, vtx);
	331	//check occupation number
	332	retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
	333
	334	if(retval==TS_FAIL){
	335	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	336	return TS_FAIL;
	337	}
	338
	339
	340	//if all the tests are successful, then energy for vtx and neighbours is calculated
304510	341	/* Energy ignored for now!
fedf2b	342	delta_energy=0;
M	343	for(i=0;i<vtx->bond_no;i++){
	344	memcpy((void )&backupbond[i],(void )vtx->bond[i],sizeof(ts_bond));
	345
	346	vtx->bond[i]->bond_length=sqrt(vtx_distance_sq(vtx->bond[i]->vtx1,vtx->bond[i]->vtx2));
	347	bond_energy(vtx->bond[i],poly);
	348	delta_energy+= vtx->bond[i]->energy - backupbond[i].energy;
	349	}
	350
	351	if(vtx==poly->vlist->vtx[0]){
	352	delta_energy+=
	353	(pow(sqrt(vtx_distance_sq(vtx, poly->grafted_vtx)-1),2)-
	354	pow(sqrt(vtx_distance_sq(&backupvtx, poly->grafted_vtx)-1),2)) *poly->k;
	355
	356	}
	357
	358
	359	if(delta_energy>=0){
	360	#ifdef TS_DOUBLE_DOUBLE
	361	if(exp(-delta_energy)< drand48() )
	362	#endif
	363	#ifdef TS_DOUBLE_FLOAT
	364	if(expf(-delta_energy)< (ts_float)drand48())
	365	#endif
	366	#ifdef TS_DOUBLE_LONGDOUBLE
	367	if(expl(-delta_energy)< (ts_ldouble)drand48())
	368	#endif
	369	{
	370	//not accepted, reverting changes
	371	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	372	for(i=0;i<vtx->bond_no;i++){
	373	vtx->bond[i]=memcpy((void )vtx->bond[i],(void )&backupbond[i],sizeof(ts_bond));
	374	}
	375
	376	return TS_FAIL;
	377	}
	378	}
304510	379	*/
fedf2b	380
M	381	// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
	382	if(vtx->cell!=vesicle->clist->cell[cellidx]){
	383	retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
	384	// if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
	385	if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx.cell,vtx);
	386	}
	387	// if(oldcellidx);
	388	//END MONTE CARLOOOOOOO
	389	return TS_SUCCESS;
	390	}
58230a	391
M	392
	393
	394
	395	ts_bool single_filament_vertex_move(ts_vesicle vesicle,ts_poly poly,ts_vertex vtx,ts_double rn){
	396	ts_uint i;
	397	ts_bool retval;
	398	ts_uint cellidx;
b30f45	399	ts_double delta_energy;
58230a	400	ts_double costheta,sintheta,phi,r;
M	401	ts_double dist[2];
	402	//This will hold all the information of vtx and its neighbours
b30f45	403	ts_vertex backupvtx,backupneigh[2];
58230a	404	ts_bond backupbond[2];
b30f45	405
M	406	//backup vertex:
58230a	407	memcpy((void )&backupvtx,(void )vtx,sizeof(ts_vertex));
M	408
	409	//random move in a sphere with radius stepsize:
	410	r=vesicle->stepsize*rn[0];
	411	phi=rn[1]2M_PI;
	412	costheta=2*rn[2]-1;
	413	sintheta=sqrt(1-pow(costheta,2));
	414	vtx->x=vtx->x+rsinthetacos(phi);
	415	vtx->y=vtx->y+rsinthetasin(phi);
	416	vtx->z=vtx->z+r*costheta;
	417
	418
	419	//distance with neighbours check
	420	for(i=0;i<vtx->bond_no;i++){
	421	dist[i]=vtx_distance_sq(vtx->bond[i]->vtx1,vtx->bond[i]->vtx2);
	422	if(dist[i]<1.0 \|\| dist[i]>vesicle->dmax) {
	423	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	424	return TS_FAIL;
	425	}
	426	}
	427
fe24d2	428	// TODO: Maybe faster if checks only nucleus-neighboring cells
M	429	// Nucleus penetration check:
	430	if (vtx->xvtx->x + vtx->yvtx->y + vtx->z*vtx->z < vesicle->R_nucleus){
	431	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	432	return TS_FAIL;
	433	}
	434
58230a	435
M	436	//self avoidance check with distant vertices
	437	cellidx=vertex_self_avoidance(vesicle, vtx);
	438	//check occupation number
	439	retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
	440	if(retval==TS_FAIL){
	441	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	442	return TS_FAIL;
	443	}
	444
	445	//backup bonds
	446	for(i=0;i<vtx->bond_no;i++){
	447	memcpy(&backupbond[i],vtx->bond[i], sizeof(ts_bond));
	448	vtx->bond[i]->bond_length=sqrt(dist[i]);
	449	bond_vector(vtx->bond[i]);
b30f45	450	}
M	451
	452	//backup neighboring vertices:
	453	for(i=0;i<vtx->neigh_no;i++){
	454	memcpy(&backupneigh[i],vtx->neigh[i], sizeof(ts_vertex));
58230a	455	}
M	456
	457	//if all the tests are successful, then energy for vtx and neighbours is calculated
b30f45	458	delta_energy=0;
M	459
	460	if(vtx->bond_no == 2){
	461	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;
	462	delta_energy += vtx->energy - backupvtx.energy;
58230a	463	}
M	464
b30f45	465	for(i=0;i<vtx->neigh_no;i++){
M	466	if(vtx->neigh[i]->bond_no == 2){
	467	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;
	468	delta_energy += vtx->neigh[i]->energy - backupneigh[i].energy;
	469	}
58230a	470	}
M	471
b30f45	472	// poly->k is filament persistence length (in units l_min)
M	473	delta_energy *= poly->k;
58230a	474
M	475	if(delta_energy>=0){
	476	#ifdef TS_DOUBLE_DOUBLE
	477	if(exp(-delta_energy)< drand48() )
	478	#endif
	479	#ifdef TS_DOUBLE_FLOAT
	480	if(expf(-delta_energy)< (ts_float)drand48())
	481	#endif
	482	#ifdef TS_DOUBLE_LONGDOUBLE
	483	if(expl(-delta_energy)< (ts_ldouble)drand48())
	484	#endif
	485	{
	486	//not accepted, reverting changes
	487	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
b30f45	488	for(i=0;i<vtx->neigh_no;i++){
M	489	memcpy(vtx->neigh[i],&backupneigh[i],sizeof(ts_vertex));
	490	}
58230a	491	for(i=0;i<vtx->bond_no;i++){
b30f45	492	vtx->bond[i]=memcpy((void )vtx->bond[i],(void )&backupbond[i],sizeof(ts_bond));
58230a	493	}
M	494
	495	return TS_FAIL;
	496	}
	497	}
	498
b30f45	499
58230a	500	// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
M	501	if(vtx->cell!=vesicle->clist->cell[cellidx]){
	502	retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
	503	// if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
	504	if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx.cell,vtx);
	505	}
	506	// if(oldcellidx);
	507	//END MONTE CARLOOOOOOO
	508	return TS_SUCCESS;
	509	}