Trisurf Monte Carlo simulator
Samo Penic
2016-05-28 24d7222974b050e04a79bccc5d8350929a0c3456
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
/* vim: set ts=4 sts=4 sw=4 noet : */
#include "general.h"
#include "sh.h"
#include <stdlib.h>
#include "vesicle.h"
#include "initial_distribution.h"
#include "frame.h"
#include <math.h>
 
int main(){
ts_vesicle *vesicle=initial_distribution_dipyramid(17,60,60,60,0.15);
//parsetape(vesicle,&i);
 
//these four must come from parsetype!
vesicle->dmax=1.67*1.67;
vesicle->stepsize=0.15;
vesicle->clist->max_occupancy=8;
vesicle->bending_rigidity=25.0;
fprintf(stderr,"xk=%f\n",vesicle->bending_rigidity);
 
centermass(vesicle);
vesicle->sphHarmonics=sph_init(vesicle->vlist, 21);
int i,j;
ts_double area;
for(i=1;i<=vesicle->sphHarmonics->l;i++){
    for(j=1;j<=2*i+1;j++){
    fprintf(stderr,"co(%d,%d)=%e\n",i,j,vesicle->sphHarmonics->co[i][j]);
    }
}
ts_double r0;
vesicle_volume(vesicle);
fprintf(stderr,"Volume=%e\n",vesicle->volume);
r0=getR0(vesicle);
fprintf(stderr,"r0=%e\n",r0);
area=0;
for(i=0;i<vesicle->tlist->n;i++){
    area+=vesicle->tlist->tria[i]->area;
}
fprintf(stderr,"area_dipyramid=%e\n",area);
fprintf(stderr,"Centroid=(%e,%e,%e)\n", vesicle->cm[0],vesicle->cm[1],vesicle->cm[2]);
 
preparationSh(vesicle,r0);
calculateYlmi(vesicle);
/*
ts_coord *coord=(ts_coord *)malloc(sizeof(ts_coord));
ts_double fi, theta;
 
  for(i=0;i<vesicle->vlist->n;i++){
 
    cart2sph(coord,vesicle->vlist->vtx[i]->x, vesicle->vlist->vtx[i]->y, vesicle->vlist->vtx[i]->z);
        fi=coord->e2;
        theta=coord->e3; 
 
 
    fprintf(stderr,"VTX(x,y,z,fi,theta)=%e,%e,%e,%e,%e ---> Ylmi(2,-2,%d)=%9.7e <---- data: omega=%e, r0=%e, plgndr(2,abs(-2),cos(theta))=%e, co(2,-2)=%e cos((m-l-1)*fi)=%e\n",vesicle->vlist->vtx[i]->x, vesicle->vlist->vtx[i]->y, vesicle->vlist->vtx[i]->z,fi,theta,i+1,vesicle->sphHarmonics->Ylmi[2][0][i], vesicle->vlist->vtx[i]->solAngle, vesicle->vlist->vtx[i]->relR, plgndr(2,abs(-2),cos(theta)), vesicle->sphHarmonics->co[2][1], cos(-2*fi));
 
    }
 
free(coord);
*/
calculateUlm(vesicle);
for(i=0;i<vesicle->sphHarmonics->l;i++){
    for(j=0;j<2*i+1;j++){
    fprintf(stderr,"ulm(%d,%d)=%e\n",i,j+1,vesicle->sphHarmonics->ulm[i][j]);
    }
}
 
storeUlm2(vesicle);
 
sph_free(vesicle->sphHarmonics);
vesicle_free(vesicle);
return 0;
}