trisurf-ng.git - Gitblit

Samo Penic

2018-09-23 267cf14b1ced6fce480e4292131a987a1802e28a

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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	}
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){
	104	if(vtx->z >= vesicle->confinement_plane.z_max \|\| vtx->z <= vesicle->confinement_plane.z_min){
	105	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
	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){
	214	delta_energy+=vesicle->tape->plane_F * 1.0/( (backupvtx->z-vesicle->confinement_plane.z_min) + (backupvtx->z-vesicle->confinement_plane.z_max) );
	215	delta_energy+=-(vesicle->tape->plane_F * 1.0/( (vtx->z-vesicle->confinement_plane.z_min) + (vtx->z-vesicle->confinement_plane.z_max) ) );
	216
	217	}
	218	}
	219	// end plane confinement
aec47d	220	if(delta_energy>=0){
SP	221	#ifdef TS_DOUBLE_DOUBLE
3de289	222	if(exp(-delta_energy)< drand48())
aec47d	223	#endif
SP	224	#ifdef TS_DOUBLE_FLOAT
	225	if(expf(-delta_energy)< (ts_float)drand48())
	226	#endif
	227	#ifdef TS_DOUBLE_LONGDOUBLE
	228	if(expl(-delta_energy)< (ts_ldouble)drand48())
	229	#endif
	230	{
	231	//not accepted, reverting changes
fbcbdf	232	// fprintf(stderr,"MC failed\n");
dcd350	233	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
1ad6d1	234	for(i=0;i<vtx->neigh_no;i++){
a63f17	235	vtx->neigh[i]=memcpy((void )vtx->neigh[i],(void )&backupvtx[i+1],sizeof(ts_vertex));
1ad6d1	236	}
SP	237
aec47d	238	//update the normals of triangles that share bead i.
dcd350	239	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
1ad6d1	240
fe5069	241	// fprintf(stderr, "before vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z);
43c042	242	if(vesicle->tape->constvolswitch == 1){
958e0e	243	constvolumerestore(constvol_vtx_moved,constvol_vtx_backup);
43c042	244	}
fe5069	245	// fprintf(stderr, "after vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z);
dd5aca	246	// vesicle_volume(vesicle);
SP	247	// fprintf(stderr,"Volume after fail=%1.16e\n", vesicle->volume);
aec47d	248	return TS_FAIL;
SP	249	}
	250	}
2b14da	251	//accepted
fbcbdf	252	// fprintf(stderr,"MC accepted\n");
a63f17	253	// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
SP	254	if(vtx->cell!=vesicle->clist->cell[cellidx]){
	255	retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
	256	// if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
	257	if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx[0].cell,vtx);
	258
	259	}
2b14da	260
1121fa	261	if(vesicle->tape->constvolswitch == 2){
SP	262	vesicle->volume+=dvol;
	263	} else
43c042	264	if(vesicle->tape->constvolswitch == 1){
fbcbdf	265	constvolumeaccept(vesicle,constvol_vtx_moved,constvol_vtx_backup);
43c042	266	}
c0ae90	267
SP	268	if(vesicle->tape->constareaswitch==2){
	269	vesicle->area+=darea;
	270	}
a63f17	271	// if(oldcellidx);
aec47d	272	//END MONTE CARLOOOOOOO
dd5aca	273	// vesicle_volume(vesicle);
SP	274	// fprintf(stderr,"Volume after success=%1.16e\n", vesicle->volume);
aec47d	275	return TS_SUCCESS;
SP	276	}
	277
fedf2b	278
M	279	ts_bool single_poly_vertex_move(ts_vesicle vesicle,ts_poly poly,ts_vertex vtx,ts_double rn){
	280	ts_uint i;
	281	ts_bool retval;
	282	ts_uint cellidx;
304510	283	// ts_double delta_energy;
fedf2b	284	ts_double costheta,sintheta,phi,r;
304510	285	ts_double dist;
fedf2b	286	//This will hold all the information of vtx and its neighbours
M	287	ts_vertex backupvtx;
304510	288	// ts_bond backupbond[2];
fedf2b	289	memcpy((void )&backupvtx,(void )vtx,sizeof(ts_vertex));
M	290
	291	//random move in a sphere with radius stepsize:
	292	r=vesicle->stepsize*rn[0];
	293	phi=rn[1]2M_PI;
	294	costheta=2*rn[2]-1;
	295	sintheta=sqrt(1-pow(costheta,2));
	296	vtx->x=vtx->x+rsinthetacos(phi);
	297	vtx->y=vtx->y+rsinthetasin(phi);
	298	vtx->z=vtx->z+r*costheta;
	299
	300
	301	//distance with neighbours check
304510	302	for(i=0;i<vtx->neigh_no;i++){
M	303	dist=vtx_distance_sq(vtx,vtx->neigh[i]);
	304	if(dist<1.0 \|\| dist>vesicle->dmax) {
	305	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	306	return TS_FAIL;
	307	}
	308	}
	309
	310	// Distance with grafted vesicle-vertex check:
	311	if(vtx==poly->vlist->vtx[0]){
	312	dist=vtx_distance_sq(vtx,poly->grafted_vtx);
	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
fedf2b	319
M	320	//self avoidance check with distant vertices
	321	cellidx=vertex_self_avoidance(vesicle, vtx);
	322	//check occupation number
	323	retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
	324
	325	if(retval==TS_FAIL){
	326	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	327	return TS_FAIL;
	328	}
	329
	330
	331	//if all the tests are successful, then energy for vtx and neighbours is calculated
304510	332	/* Energy ignored for now!
fedf2b	333	delta_energy=0;
M	334	for(i=0;i<vtx->bond_no;i++){
	335	memcpy((void )&backupbond[i],(void )vtx->bond[i],sizeof(ts_bond));
	336
	337	vtx->bond[i]->bond_length=sqrt(vtx_distance_sq(vtx->bond[i]->vtx1,vtx->bond[i]->vtx2));
	338	bond_energy(vtx->bond[i],poly);
	339	delta_energy+= vtx->bond[i]->energy - backupbond[i].energy;
	340	}
	341
	342	if(vtx==poly->vlist->vtx[0]){
	343	delta_energy+=
	344	(pow(sqrt(vtx_distance_sq(vtx, poly->grafted_vtx)-1),2)-
	345	pow(sqrt(vtx_distance_sq(&backupvtx, poly->grafted_vtx)-1),2)) *poly->k;
	346
	347	}
	348
	349
	350	if(delta_energy>=0){
	351	#ifdef TS_DOUBLE_DOUBLE
	352	if(exp(-delta_energy)< drand48() )
	353	#endif
	354	#ifdef TS_DOUBLE_FLOAT
	355	if(expf(-delta_energy)< (ts_float)drand48())
	356	#endif
	357	#ifdef TS_DOUBLE_LONGDOUBLE
	358	if(expl(-delta_energy)< (ts_ldouble)drand48())
	359	#endif
	360	{
	361	//not accepted, reverting changes
	362	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	363	for(i=0;i<vtx->bond_no;i++){
	364	vtx->bond[i]=memcpy((void )vtx->bond[i],(void )&backupbond[i],sizeof(ts_bond));
	365	}
	366
	367	return TS_FAIL;
	368	}
	369	}
304510	370	*/
fedf2b	371
M	372	// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
	373	if(vtx->cell!=vesicle->clist->cell[cellidx]){
	374	retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
	375	// if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
	376	if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx.cell,vtx);
	377	}
	378	// if(oldcellidx);
	379	//END MONTE CARLOOOOOOO
	380	return TS_SUCCESS;
	381	}
58230a	382
M	383
	384
	385
	386	ts_bool single_filament_vertex_move(ts_vesicle vesicle,ts_poly poly,ts_vertex vtx,ts_double rn){
	387	ts_uint i;
	388	ts_bool retval;
	389	ts_uint cellidx;
b30f45	390	ts_double delta_energy;
58230a	391	ts_double costheta,sintheta,phi,r;
M	392	ts_double dist[2];
	393	//This will hold all the information of vtx and its neighbours
b30f45	394	ts_vertex backupvtx,backupneigh[2];
58230a	395	ts_bond backupbond[2];
b30f45	396
M	397	//backup vertex:
58230a	398	memcpy((void )&backupvtx,(void )vtx,sizeof(ts_vertex));
M	399
	400	//random move in a sphere with radius stepsize:
	401	r=vesicle->stepsize*rn[0];
	402	phi=rn[1]2M_PI;
	403	costheta=2*rn[2]-1;
	404	sintheta=sqrt(1-pow(costheta,2));
	405	vtx->x=vtx->x+rsinthetacos(phi);
	406	vtx->y=vtx->y+rsinthetasin(phi);
	407	vtx->z=vtx->z+r*costheta;
	408
	409
	410	//distance with neighbours check
	411	for(i=0;i<vtx->bond_no;i++){
	412	dist[i]=vtx_distance_sq(vtx->bond[i]->vtx1,vtx->bond[i]->vtx2);
	413	if(dist[i]<1.0 \|\| dist[i]>vesicle->dmax) {
	414	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	415	return TS_FAIL;
	416	}
	417	}
	418
fe24d2	419	// TODO: Maybe faster if checks only nucleus-neighboring cells
M	420	// Nucleus penetration check:
	421	if (vtx->xvtx->x + vtx->yvtx->y + vtx->z*vtx->z < vesicle->R_nucleus){
	422	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	423	return TS_FAIL;
	424	}
	425
58230a	426
M	427	//self avoidance check with distant vertices
	428	cellidx=vertex_self_avoidance(vesicle, vtx);
	429	//check occupation number
	430	retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
	431	if(retval==TS_FAIL){
	432	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	433	return TS_FAIL;
	434	}
	435
	436	//backup bonds
	437	for(i=0;i<vtx->bond_no;i++){
	438	memcpy(&backupbond[i],vtx->bond[i], sizeof(ts_bond));
	439	vtx->bond[i]->bond_length=sqrt(dist[i]);
	440	bond_vector(vtx->bond[i]);
b30f45	441	}
M	442
	443	//backup neighboring vertices:
	444	for(i=0;i<vtx->neigh_no;i++){
	445	memcpy(&backupneigh[i],vtx->neigh[i], sizeof(ts_vertex));
58230a	446	}
M	447
	448	//if all the tests are successful, then energy for vtx and neighbours is calculated
b30f45	449	delta_energy=0;
M	450
	451	if(vtx->bond_no == 2){
	452	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;
	453	delta_energy += vtx->energy - backupvtx.energy;
58230a	454	}
M	455
b30f45	456	for(i=0;i<vtx->neigh_no;i++){
M	457	if(vtx->neigh[i]->bond_no == 2){
	458	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;
	459	delta_energy += vtx->neigh[i]->energy - backupneigh[i].energy;
	460	}
58230a	461	}
M	462
b30f45	463	// poly->k is filament persistence length (in units l_min)
M	464	delta_energy *= poly->k;
58230a	465
M	466	if(delta_energy>=0){
	467	#ifdef TS_DOUBLE_DOUBLE
	468	if(exp(-delta_energy)< drand48() )
	469	#endif
	470	#ifdef TS_DOUBLE_FLOAT
	471	if(expf(-delta_energy)< (ts_float)drand48())
	472	#endif
	473	#ifdef TS_DOUBLE_LONGDOUBLE
	474	if(expl(-delta_energy)< (ts_ldouble)drand48())
	475	#endif
	476	{
	477	//not accepted, reverting changes
	478	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
b30f45	479	for(i=0;i<vtx->neigh_no;i++){
M	480	memcpy(vtx->neigh[i],&backupneigh[i],sizeof(ts_vertex));
	481	}
58230a	482	for(i=0;i<vtx->bond_no;i++){
b30f45	483	vtx->bond[i]=memcpy((void )vtx->bond[i],(void )&backupbond[i],sizeof(ts_bond));
58230a	484	}
M	485
	486	return TS_FAIL;
	487	}
	488	}
	489
b30f45	490
58230a	491	// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
M	492	if(vtx->cell!=vesicle->clist->cell[cellidx]){
	493	retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
	494	// if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
	495	if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx.cell,vtx);
	496	}
	497	// if(oldcellidx);
	498	//END MONTE CARLOOOOOOO
	499	return TS_SUCCESS;
	500	}