trisurf-ng.git - Gitblit

Samo Penic

2016-07-05 0a2c81d28b72c6ab68ad418130148b144da90309

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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
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	}
304510	192	/* No poly-bond energy for now!
fedf2b	193	if(vtx->grafted_poly!=NULL){
M	194	delta_energy+=
	195	(pow(sqrt(vtx_distance_sq(vtx, vtx->grafted_poly->vlist->vtx[0])-1),2)-
	196	pow(sqrt(vtx_distance_sq(&backupvtx[0], vtx->grafted_poly->vlist->vtx[0])-1),2)) *vtx->grafted_poly->k;
	197	}
304510	198	*/
314f2d	199	// fprintf(stderr, "DE=%f\n",delta_energy);
aec47d	200	//MONTE CARLOOOOOOOO
e5858f	201	// if(vtx->c!=0.0) printf("DE=%f\n",delta_energy);
aec47d	202	if(delta_energy>=0){
SP	203	#ifdef TS_DOUBLE_DOUBLE
3de289	204	if(exp(-delta_energy)< drand48())
aec47d	205	#endif
SP	206	#ifdef TS_DOUBLE_FLOAT
	207	if(expf(-delta_energy)< (ts_float)drand48())
	208	#endif
	209	#ifdef TS_DOUBLE_LONGDOUBLE
	210	if(expl(-delta_energy)< (ts_ldouble)drand48())
	211	#endif
	212	{
	213	//not accepted, reverting changes
fbcbdf	214	// fprintf(stderr,"MC failed\n");
dcd350	215	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
1ad6d1	216	for(i=0;i<vtx->neigh_no;i++){
a63f17	217	vtx->neigh[i]=memcpy((void )vtx->neigh[i],(void )&backupvtx[i+1],sizeof(ts_vertex));
1ad6d1	218	}
SP	219
aec47d	220	//update the normals of triangles that share bead i.
dcd350	221	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
1ad6d1	222
fe5069	223	// fprintf(stderr, "before vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z);
43c042	224	if(vesicle->tape->constvolswitch == 1){
958e0e	225	constvolumerestore(constvol_vtx_moved,constvol_vtx_backup);
43c042	226	}
fe5069	227	// fprintf(stderr, "after vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z);
dd5aca	228	// vesicle_volume(vesicle);
SP	229	// fprintf(stderr,"Volume after fail=%1.16e\n", vesicle->volume);
aec47d	230	return TS_FAIL;
SP	231	}
	232	}
2b14da	233	//accepted
fbcbdf	234	// fprintf(stderr,"MC accepted\n");
a63f17	235	// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
SP	236	if(vtx->cell!=vesicle->clist->cell[cellidx]){
	237	retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
	238	// if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
	239	if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx[0].cell,vtx);
	240
	241	}
2b14da	242
1121fa	243	if(vesicle->tape->constvolswitch == 2){
SP	244	vesicle->volume+=dvol;
	245	} else
43c042	246	if(vesicle->tape->constvolswitch == 1){
fbcbdf	247	constvolumeaccept(vesicle,constvol_vtx_moved,constvol_vtx_backup);
43c042	248	}
c0ae90	249
SP	250	if(vesicle->tape->constareaswitch==2){
	251	vesicle->area+=darea;
	252	}
a63f17	253	// if(oldcellidx);
aec47d	254	//END MONTE CARLOOOOOOO
dd5aca	255	// vesicle_volume(vesicle);
SP	256	// fprintf(stderr,"Volume after success=%1.16e\n", vesicle->volume);
aec47d	257	return TS_SUCCESS;
SP	258	}
	259
fedf2b	260
M	261	ts_bool single_poly_vertex_move(ts_vesicle vesicle,ts_poly poly,ts_vertex vtx,ts_double rn){
	262	ts_uint i;
	263	ts_bool retval;
	264	ts_uint cellidx;
304510	265	// ts_double delta_energy;
fedf2b	266	ts_double costheta,sintheta,phi,r;
304510	267	ts_double dist;
fedf2b	268	//This will hold all the information of vtx and its neighbours
M	269	ts_vertex backupvtx;
304510	270	// ts_bond backupbond[2];
fedf2b	271	memcpy((void )&backupvtx,(void )vtx,sizeof(ts_vertex));
M	272
	273	//random move in a sphere with radius stepsize:
	274	r=vesicle->stepsize*rn[0];
	275	phi=rn[1]2M_PI;
	276	costheta=2*rn[2]-1;
	277	sintheta=sqrt(1-pow(costheta,2));
	278	vtx->x=vtx->x+rsinthetacos(phi);
	279	vtx->y=vtx->y+rsinthetasin(phi);
	280	vtx->z=vtx->z+r*costheta;
	281
	282
	283	//distance with neighbours check
304510	284	for(i=0;i<vtx->neigh_no;i++){
M	285	dist=vtx_distance_sq(vtx,vtx->neigh[i]);
	286	if(dist<1.0 \|\| dist>vesicle->dmax) {
	287	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	288	return TS_FAIL;
	289	}
	290	}
	291
	292	// Distance with grafted vesicle-vertex check:
	293	if(vtx==poly->vlist->vtx[0]){
	294	dist=vtx_distance_sq(vtx,poly->grafted_vtx);
	295	if(dist<1.0 \|\| dist>vesicle->dmax) {
	296	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	297	return TS_FAIL;
	298	}
	299	}
	300
fedf2b	301
M	302	//self avoidance check with distant vertices
	303	cellidx=vertex_self_avoidance(vesicle, vtx);
	304	//check occupation number
	305	retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
	306
	307	if(retval==TS_FAIL){
	308	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	309	return TS_FAIL;
	310	}
	311
	312
	313	//if all the tests are successful, then energy for vtx and neighbours is calculated
304510	314	/* Energy ignored for now!
fedf2b	315	delta_energy=0;
M	316	for(i=0;i<vtx->bond_no;i++){
	317	memcpy((void )&backupbond[i],(void )vtx->bond[i],sizeof(ts_bond));
	318
	319	vtx->bond[i]->bond_length=sqrt(vtx_distance_sq(vtx->bond[i]->vtx1,vtx->bond[i]->vtx2));
	320	bond_energy(vtx->bond[i],poly);
	321	delta_energy+= vtx->bond[i]->energy - backupbond[i].energy;
	322	}
	323
	324	if(vtx==poly->vlist->vtx[0]){
	325	delta_energy+=
	326	(pow(sqrt(vtx_distance_sq(vtx, poly->grafted_vtx)-1),2)-
	327	pow(sqrt(vtx_distance_sq(&backupvtx, poly->grafted_vtx)-1),2)) *poly->k;
	328
	329	}
	330
	331
	332	if(delta_energy>=0){
	333	#ifdef TS_DOUBLE_DOUBLE
	334	if(exp(-delta_energy)< drand48() )
	335	#endif
	336	#ifdef TS_DOUBLE_FLOAT
	337	if(expf(-delta_energy)< (ts_float)drand48())
	338	#endif
	339	#ifdef TS_DOUBLE_LONGDOUBLE
	340	if(expl(-delta_energy)< (ts_ldouble)drand48())
	341	#endif
	342	{
	343	//not accepted, reverting changes
	344	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	345	for(i=0;i<vtx->bond_no;i++){
	346	vtx->bond[i]=memcpy((void )vtx->bond[i],(void )&backupbond[i],sizeof(ts_bond));
	347	}
	348
	349	return TS_FAIL;
	350	}
	351	}
304510	352	*/
fedf2b	353
M	354	// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
	355	if(vtx->cell!=vesicle->clist->cell[cellidx]){
	356	retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
	357	// if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
	358	if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx.cell,vtx);
	359	}
	360	// if(oldcellidx);
	361	//END MONTE CARLOOOOOOO
	362	return TS_SUCCESS;
	363	}
58230a	364
M	365
	366
	367
	368	ts_bool single_filament_vertex_move(ts_vesicle vesicle,ts_poly poly,ts_vertex vtx,ts_double rn){
	369	ts_uint i;
	370	ts_bool retval;
	371	ts_uint cellidx;
b30f45	372	ts_double delta_energy;
58230a	373	ts_double costheta,sintheta,phi,r;
M	374	ts_double dist[2];
	375	//This will hold all the information of vtx and its neighbours
b30f45	376	ts_vertex backupvtx,backupneigh[2];
58230a	377	ts_bond backupbond[2];
b30f45	378
M	379	//backup vertex:
58230a	380	memcpy((void )&backupvtx,(void )vtx,sizeof(ts_vertex));
M	381
	382	//random move in a sphere with radius stepsize:
	383	r=vesicle->stepsize*rn[0];
	384	phi=rn[1]2M_PI;
	385	costheta=2*rn[2]-1;
	386	sintheta=sqrt(1-pow(costheta,2));
	387	vtx->x=vtx->x+rsinthetacos(phi);
	388	vtx->y=vtx->y+rsinthetasin(phi);
	389	vtx->z=vtx->z+r*costheta;
	390
	391
	392	//distance with neighbours check
	393	for(i=0;i<vtx->bond_no;i++){
	394	dist[i]=vtx_distance_sq(vtx->bond[i]->vtx1,vtx->bond[i]->vtx2);
	395	if(dist[i]<1.0 \|\| dist[i]>vesicle->dmax) {
	396	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	397	return TS_FAIL;
	398	}
	399	}
	400
fe24d2	401	// TODO: Maybe faster if checks only nucleus-neighboring cells
M	402	// Nucleus penetration check:
	403	if (vtx->xvtx->x + vtx->yvtx->y + vtx->z*vtx->z < vesicle->R_nucleus){
	404	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	405	return TS_FAIL;
	406	}
	407
58230a	408
M	409	//self avoidance check with distant vertices
	410	cellidx=vertex_self_avoidance(vesicle, vtx);
	411	//check occupation number
	412	retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
	413	if(retval==TS_FAIL){
	414	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	415	return TS_FAIL;
	416	}
	417
	418	//backup bonds
	419	for(i=0;i<vtx->bond_no;i++){
	420	memcpy(&backupbond[i],vtx->bond[i], sizeof(ts_bond));
	421	vtx->bond[i]->bond_length=sqrt(dist[i]);
	422	bond_vector(vtx->bond[i]);
b30f45	423	}
M	424
	425	//backup neighboring vertices:
	426	for(i=0;i<vtx->neigh_no;i++){
	427	memcpy(&backupneigh[i],vtx->neigh[i], sizeof(ts_vertex));
58230a	428	}
M	429
	430	//if all the tests are successful, then energy for vtx and neighbours is calculated
b30f45	431	delta_energy=0;
M	432
	433	if(vtx->bond_no == 2){
	434	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;
	435	delta_energy += vtx->energy - backupvtx.energy;
58230a	436	}
M	437
b30f45	438	for(i=0;i<vtx->neigh_no;i++){
M	439	if(vtx->neigh[i]->bond_no == 2){
	440	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;
	441	delta_energy += vtx->neigh[i]->energy - backupneigh[i].energy;
	442	}
58230a	443	}
M	444
b30f45	445	// poly->k is filament persistence length (in units l_min)
M	446	delta_energy *= poly->k;
58230a	447
M	448	if(delta_energy>=0){
	449	#ifdef TS_DOUBLE_DOUBLE
	450	if(exp(-delta_energy)< drand48() )
	451	#endif
	452	#ifdef TS_DOUBLE_FLOAT
	453	if(expf(-delta_energy)< (ts_float)drand48())
	454	#endif
	455	#ifdef TS_DOUBLE_LONGDOUBLE
	456	if(expl(-delta_energy)< (ts_ldouble)drand48())
	457	#endif
	458	{
	459	//not accepted, reverting changes
	460	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
b30f45	461	for(i=0;i<vtx->neigh_no;i++){
M	462	memcpy(vtx->neigh[i],&backupneigh[i],sizeof(ts_vertex));
	463	}
58230a	464	for(i=0;i<vtx->bond_no;i++){
b30f45	465	vtx->bond[i]=memcpy((void )vtx->bond[i],(void )&backupbond[i],sizeof(ts_bond));
58230a	466	}
M	467
	468	return TS_FAIL;
	469	}
	470	}
	471
b30f45	472
58230a	473	// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
M	474	if(vtx->cell!=vesicle->clist->cell[cellidx]){
	475	retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
	476	// if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
	477	if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx.cell,vtx);
	478	}
	479	// if(oldcellidx);
	480	//END MONTE CARLOOOOOOO
	481	return TS_SUCCESS;
	482	}