Trisurf Monte Carlo simulator
Samo Penic
2016-06-02 fab2ad6a75f1a05fd043f7ef1da62bb722175063
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*(2.0*rn[0]-1.0);
SP 42 //        vtx->y=vtx->y+vesicle->stepsize*(2.0*rn[1]-1.0);
43 //        vtx->z=vtx->z+vesicle->stepsize*(2.0*rn[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]*2*M_PI;
48     costheta=2*rn[2]-1;
49     sintheta=sqrt(1-pow(costheta,2));
672ae4 50     vtx->x=vtx->x+r*sintheta*cos(phi);
SP 51     vtx->y=vtx->y+r*sintheta*sin(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
SP 201     if(delta_energy>=0){
202 #ifdef TS_DOUBLE_DOUBLE
3de289 203         if(exp(-delta_energy)< drand48())
aec47d 204 #endif
SP 205 #ifdef TS_DOUBLE_FLOAT
206         if(expf(-delta_energy)< (ts_float)drand48())
207 #endif
208 #ifdef TS_DOUBLE_LONGDOUBLE
209         if(expl(-delta_energy)< (ts_ldouble)drand48())
210 #endif
211     {
212     //not accepted, reverting changes
fbcbdf 213   //  fprintf(stderr,"MC failed\n");
dcd350 214     vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
1ad6d1 215     for(i=0;i<vtx->neigh_no;i++){
a63f17 216         vtx->neigh[i]=memcpy((void *)vtx->neigh[i],(void *)&backupvtx[i+1],sizeof(ts_vertex));
1ad6d1 217     }
SP 218     
aec47d 219     //update the normals of triangles that share bead i.
dcd350 220    for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
1ad6d1 221
fe5069 222 //    fprintf(stderr, "before vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z);
43c042 223     if(vesicle->tape->constvolswitch == 1){
958e0e 224         constvolumerestore(constvol_vtx_moved,constvol_vtx_backup);
43c042 225     }
fe5069 226 //    fprintf(stderr, "after vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z);
dd5aca 227 //    vesicle_volume(vesicle);
SP 228 //    fprintf(stderr,"Volume after fail=%1.16e\n", vesicle->volume);
aec47d 229     return TS_FAIL; 
SP 230     }
231 }
2b14da 232     //accepted    
fbcbdf 233  //   fprintf(stderr,"MC accepted\n");
a63f17 234 //    oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
SP 235     if(vtx->cell!=vesicle->clist->cell[cellidx]){
236         retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
237 //        if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
238         if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx[0].cell,vtx);
239         
240     }
2b14da 241
1121fa 242     if(vesicle->tape->constvolswitch == 2){
SP 243     vesicle->volume+=dvol;
244     } else
43c042 245     if(vesicle->tape->constvolswitch == 1){
fbcbdf 246         constvolumeaccept(vesicle,constvol_vtx_moved,constvol_vtx_backup);
43c042 247     }
c0ae90 248
SP 249     if(vesicle->tape->constareaswitch==2){
250         vesicle->area+=darea;
251     }
a63f17 252 //    if(oldcellidx);
aec47d 253     //END MONTE CARLOOOOOOO
dd5aca 254 //    vesicle_volume(vesicle);
SP 255 //    fprintf(stderr,"Volume after success=%1.16e\n", vesicle->volume);
aec47d 256     return TS_SUCCESS;
SP 257 }
258
fedf2b 259
M 260 ts_bool single_poly_vertex_move(ts_vesicle *vesicle,ts_poly *poly,ts_vertex *vtx,ts_double *rn){
261     ts_uint i;
262     ts_bool retval; 
263     ts_uint cellidx; 
304510 264 //    ts_double delta_energy;
fedf2b 265     ts_double costheta,sintheta,phi,r;
304510 266     ts_double dist;
fedf2b 267     //This will hold all the information of vtx and its neighbours
M 268     ts_vertex backupvtx;
304510 269 //    ts_bond backupbond[2];
fedf2b 270     memcpy((void *)&backupvtx,(void *)vtx,sizeof(ts_vertex));
M 271
272     //random move in a sphere with radius stepsize:
273     r=vesicle->stepsize*rn[0];
274     phi=rn[1]*2*M_PI;
275     costheta=2*rn[2]-1;
276     sintheta=sqrt(1-pow(costheta,2));
277     vtx->x=vtx->x+r*sintheta*cos(phi);
278     vtx->y=vtx->y+r*sintheta*sin(phi);
279     vtx->z=vtx->z+r*costheta;
280
281
282     //distance with neighbours check
304510 283     for(i=0;i<vtx->neigh_no;i++){
M 284         dist=vtx_distance_sq(vtx,vtx->neigh[i]);
285         if(dist<1.0 || dist>vesicle->dmax) {
286             vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
287             return TS_FAIL;
288         }
289     }
290
291 // Distance with grafted vesicle-vertex check:    
292     if(vtx==poly->vlist->vtx[0]){
293         dist=vtx_distance_sq(vtx,poly->grafted_vtx);
294         if(dist<1.0 || dist>vesicle->dmax) {
295         vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
296         return TS_FAIL;
297         }
298     }
299
fedf2b 300
M 301     //self avoidance check with distant vertices
302     cellidx=vertex_self_avoidance(vesicle, vtx);
303     //check occupation number
304     retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
305     
306     if(retval==TS_FAIL){
307         vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
308         return TS_FAIL;
309     } 
310
311
312     //if all the tests are successful, then energy for vtx and neighbours is calculated
304510 313 /* Energy ignored for now!
fedf2b 314     delta_energy=0;
M 315     for(i=0;i<vtx->bond_no;i++){
316         memcpy((void *)&backupbond[i],(void *)vtx->bond[i],sizeof(ts_bond));
317
318         vtx->bond[i]->bond_length=sqrt(vtx_distance_sq(vtx->bond[i]->vtx1,vtx->bond[i]->vtx2));
319         bond_energy(vtx->bond[i],poly);
320         delta_energy+= vtx->bond[i]->energy - backupbond[i].energy;
321     }
322
323     if(vtx==poly->vlist->vtx[0]){
324         delta_energy+=
325             (pow(sqrt(vtx_distance_sq(vtx, poly->grafted_vtx)-1),2)-
326             pow(sqrt(vtx_distance_sq(&backupvtx, poly->grafted_vtx)-1),2)) *poly->k;
327         
328     }
329
330
331     if(delta_energy>=0){
332 #ifdef TS_DOUBLE_DOUBLE
333         if(exp(-delta_energy)< drand48() )
334 #endif
335 #ifdef TS_DOUBLE_FLOAT
336         if(expf(-delta_energy)< (ts_float)drand48())
337 #endif
338 #ifdef TS_DOUBLE_LONGDOUBLE
339         if(expl(-delta_energy)< (ts_ldouble)drand48())
340 #endif
341         {
342     //not accepted, reverting changes
343     vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
344     for(i=0;i<vtx->bond_no;i++){
345     vtx->bond[i]=memcpy((void *)vtx->bond[i],(void *)&backupbond[i],sizeof(ts_bond));
346     }
347
348     return TS_FAIL; 
349     }
350     }
304510 351 */
fedf2b 352         
M 353 //    oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
354     if(vtx->cell!=vesicle->clist->cell[cellidx]){
355         retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
356 //        if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
357         if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx.cell,vtx);    
358     }
359 //    if(oldcellidx);
360     //END MONTE CARLOOOOOOO
361     return TS_SUCCESS;
362 }
58230a 363
M 364
365
366
367 ts_bool single_filament_vertex_move(ts_vesicle *vesicle,ts_poly *poly,ts_vertex *vtx,ts_double *rn){
368     ts_uint i;
369     ts_bool retval; 
370     ts_uint cellidx; 
b30f45 371     ts_double delta_energy;
58230a 372     ts_double costheta,sintheta,phi,r;
M 373     ts_double dist[2];
374     //This will hold all the information of vtx and its neighbours
b30f45 375     ts_vertex backupvtx,backupneigh[2];
58230a 376     ts_bond backupbond[2];
b30f45 377
M 378     //backup vertex:        
58230a 379     memcpy((void *)&backupvtx,(void *)vtx,sizeof(ts_vertex));
M 380
381     //random move in a sphere with radius stepsize:
382     r=vesicle->stepsize*rn[0];
383     phi=rn[1]*2*M_PI;
384     costheta=2*rn[2]-1;
385     sintheta=sqrt(1-pow(costheta,2));
386     vtx->x=vtx->x+r*sintheta*cos(phi);
387     vtx->y=vtx->y+r*sintheta*sin(phi);
388     vtx->z=vtx->z+r*costheta;
389
390
391     //distance with neighbours check
392     for(i=0;i<vtx->bond_no;i++){
393         dist[i]=vtx_distance_sq(vtx->bond[i]->vtx1,vtx->bond[i]->vtx2);
394         if(dist[i]<1.0 || dist[i]>vesicle->dmax) {
395             vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
396             return TS_FAIL;
397         }
398     }
399
fe24d2 400 // TODO: Maybe faster if checks only nucleus-neighboring cells
M 401 // Nucleus penetration check:
402     if (vtx->x*vtx->x + vtx->y*vtx->y + vtx->z*vtx->z < vesicle->R_nucleus){
403         vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
404         return TS_FAIL;
405     }
406
58230a 407
M 408     //self avoidance check with distant vertices
409     cellidx=vertex_self_avoidance(vesicle, vtx);
410     //check occupation number
411     retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
412     if(retval==TS_FAIL){
413         vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
414         return TS_FAIL;
415     } 
416
417     //backup bonds
418     for(i=0;i<vtx->bond_no;i++){
419         memcpy(&backupbond[i],vtx->bond[i], sizeof(ts_bond));
420         vtx->bond[i]->bond_length=sqrt(dist[i]);
421         bond_vector(vtx->bond[i]);
b30f45 422     }
M 423
424     //backup neighboring vertices:
425     for(i=0;i<vtx->neigh_no;i++){
426         memcpy(&backupneigh[i],vtx->neigh[i], sizeof(ts_vertex));
58230a 427     }
M 428     
429     //if all the tests are successful, then energy for vtx and neighbours is calculated
b30f45 430     delta_energy=0;
M 431     
432     if(vtx->bond_no == 2){
433         vtx->energy = -(vtx->bond[0]->x*vtx->bond[1]->x + vtx->bond[0]->y*vtx->bond[1]->y + vtx->bond[0]->z*vtx->bond[1]->z)/vtx->bond[0]->bond_length/vtx->bond[1]->bond_length;
434         delta_energy += vtx->energy - backupvtx.energy;
58230a 435     }
M 436
b30f45 437     for(i=0;i<vtx->neigh_no;i++){
M 438         if(vtx->neigh[i]->bond_no == 2){
439             vtx->neigh[i]->energy = -(vtx->neigh[i]->bond[0]->x*vtx->neigh[i]->bond[1]->x + vtx->neigh[i]->bond[0]->y*vtx->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;
440             delta_energy += vtx->neigh[i]->energy - backupneigh[i].energy;
441         }
58230a 442     }
M 443
b30f45 444     // poly->k is filament persistence length (in units l_min)
M 445     delta_energy *= poly->k;
58230a 446
M 447     if(delta_energy>=0){
448 #ifdef TS_DOUBLE_DOUBLE
449         if(exp(-delta_energy)< drand48() )
450 #endif
451 #ifdef TS_DOUBLE_FLOAT
452         if(expf(-delta_energy)< (ts_float)drand48())
453 #endif
454 #ifdef TS_DOUBLE_LONGDOUBLE
455         if(expl(-delta_energy)< (ts_ldouble)drand48())
456 #endif
457         {
458     //not accepted, reverting changes
459     vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
b30f45 460     for(i=0;i<vtx->neigh_no;i++){
M 461         memcpy(vtx->neigh[i],&backupneigh[i],sizeof(ts_vertex));
462     }
58230a 463     for(i=0;i<vtx->bond_no;i++){
b30f45 464         vtx->bond[i]=memcpy((void *)vtx->bond[i],(void *)&backupbond[i],sizeof(ts_bond));
58230a 465     }
M 466
467     return TS_FAIL; 
468     }
469     }
470     
b30f45 471     
58230a 472 //    oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
M 473     if(vtx->cell!=vesicle->clist->cell[cellidx]){
474         retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
475 //        if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
476         if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx.cell,vtx);    
477     }
478 //    if(oldcellidx);
479     //END MONTE CARLOOOOOOO
480     return TS_SUCCESS;
481 }