| commit | author | age | ||
| 88f451 | 1 | #include<math.h> |
| SP | 2 | #include<stdlib.h> |
| 3 | #include "general.h" | |
| 4 | #include "sh.h" | |
| 5 | ||
| 074a17 | 6 | |
| SP | 7 | |
| 8 | ts_spharm *sph_init(ts_vertex_list *vlist, ts_uint l){ | |
| 9 | ts_uint k,j; | |
| 10 | ts_spharm *sph=(ts_spharm *)malloc(sizeof(ts_spharm)); | |
| 11 | ||
| 12 | /* lets initialize Ylm for each vertex. Data is stored in vertices */ | |
| 13 | for(k=0;k<vlist->n;k++){ | |
| 14 | vlist->vtx[k]->Ylm=(ts_double **)calloc(l,sizeof(ts_double *)); | |
| 15 | for(j=0;j<l;j++){ | |
| 16 | vlist->vtx[k]->Ylm[j]=(ts_double *)calloc(2*j+1,sizeof(ts_double)); | |
| 17 | } | |
| 18 | } | |
| 19 | ||
| 20 | ||
| 21 | /* lets initialize ulm */ | |
| 22 | ||
| 23 | sph->ulm=(ts_double **)calloc(l,sizeof(ts_double *)); | |
| 24 | for(j=0;j<l;j++){ | |
| 25 | sph->ulm[j]=(ts_double *)calloc(2*j+1,sizeof(ts_double)); | |
| 26 | } | |
| 27 | ||
| 28 | ||
| 29 | /* lets initialize co */ | |
| 30 | ||
| 31 | sph->co=(ts_double **)calloc(l,sizeof(ts_double *)); | |
| 32 | for(j=0;j<l;j++){ | |
| 33 | sph->co[j]=(ts_double *)calloc(2*j+1,sizeof(ts_double)); | |
| 34 | } | |
| 35 | ||
| 36 | /* Calculate coefficients that will remain constant during all the simulation */ | |
| 37 | precomputeShCoeff(sph); | |
| 38 | ||
| 39 | return sph; | |
| 40 | } | |
| 41 | ||
| 42 | ||
| 43 | ts_bool sph_free(ts_spharm *sph, ts_vertex_list *vlist){ | |
| 44 | int i,k; | |
| 45 | for(i=0;i<sph->l;i++){ | |
| 46 | if(sph->ulm[i]!=NULL) free(sph->ulm[i]); | |
| 47 | if(sph->co[i]!=NULL) free(sph->co[i]); | |
| 48 | } | |
| 49 | if(sph->co != NULL) free(sph->co); | |
| 50 | if(sph->ulm !=NULL) free(sph->ulm); | |
| 51 | ||
| 52 | for(k=0;k<vlist->n;k++){ | |
| 53 | if(vlist->vtx[k]->Ylm!=NULL) { | |
| 54 | for(i=0;i<sph->l;i++){ | |
| 55 | if(vlist->vtx[k]->Ylm[i]!=NULL) free(vlist->vtx[k]->Ylm[i]); | |
| 56 | } | |
| 57 | free(vlist->vtx[k]->Ylm); | |
| 58 | } | |
| 59 | } | |
| 60 | free(sph); | |
| 61 | return TS_SUCCESS; | |
| 62 | } | |
| 63 | ||
| 88f451 | 64 | /* Gives you legendre polynomials. Taken from NR, p. 254 */ |
| SP | 65 | ts_double plgndr(ts_int l, ts_int m, ts_float x){ |
| 66 | ts_double fact, pll, pmm, pmmp1, somx2; | |
| 67 | ts_int i,ll; | |
| 68 | ||
| 69 | #ifdef TS_DOUBLE_DOUBLE | |
| 70 | if(m<0 || m>l || fabs(x)>1.0) | |
| 71 | fatal("Bad arguments in routine plgndr",1); | |
| 72 | #endif | |
| 73 | #ifdef TS_DOUBLE_FLOAT | |
| 74 | if(m<0 || m>l || fabsf(x)>1.0) | |
| 75 | fatal("Bad arguments in routine plgndr",1); | |
| 76 | #endif | |
| 77 | #ifdef TS_DOUBLE_LONGDOUBLE | |
| 78 | if(m<0 || m>l || fabsl(x)>1.0) | |
| 79 | fatal("Bad arguments in routine plgndr",1); | |
| 80 | #endif | |
| 81 | pmm=1.0; | |
| 82 | if (m>0) { | |
| 83 | #ifdef TS_DOUBLE_DOUBLE | |
| 84 | somx2=sqrt((1.0-x)*(1.0+x)); | |
| 85 | #endif | |
| 86 | #ifdef TS_DOUBLE_FLOAT | |
| 87 | somx2=sqrtf((1.0-x)*(1.0+x)); | |
| 88 | #endif | |
| 89 | #ifdef TS_DOUBLE_LONGDOUBLE | |
| 90 | somx2=sqrtl((1.0-x)*(1.0+x)); | |
| 91 | #endif | |
| 92 | fact=1.0; | |
| 93 | for (i=1; i<=m;i++){ | |
| 94 | pmm *= -fact*somx2; | |
| 95 | fact +=2.0; | |
| 96 | } | |
| 97 | } | |
| 98 | ||
| 99 | if (l == m) return pmm; | |
| 100 | else { | |
| 101 | pmmp1=x*(2*m+1)*pmm; | |
| 102 | if(l==(m+1)) return(pmmp1); | |
| 103 | else { | |
| 104 | pll=0; /* so it can not be uninitialized */ | |
| 105 | for(ll=m+2;ll<=l;ll++){ | |
| 106 | pll=(x*(2*ll-1)*pmmp1-(ll+m-1)*pmm)/(ll-m); | |
| 107 | pmm=pmmp1; | |
| 108 | pmmp1=pll; | |
| 109 | } | |
| 110 | return(pll); | |
| 111 | } | |
| 112 | } | |
| 113 | } | |
| 114 | ||
| 115 | ||
| 523bf1 | 116 | |
| SP | 117 | ts_bool precomputeShCoeff(ts_spharm *sph){ |
| 074a17 | 118 | ts_int i,j,al,am; |
| SP | 119 | ts_double **co=sph->co; |
| 523bf1 | 120 | for(i=0;i<sph->l;i++){ |
| 074a17 | 121 | al=i+1; |
| SP | 122 | sph->co[i][i+1]=sqrt((2.0*al+1.0)/2.0/M_PI); |
| 123 | for(j=0;j<al;j++){ | |
| 124 | am=j+1; | |
| 125 | sph->co[i][i+1+j]=co[i][i+j]*sqrt(1.0/(al-am+1)/(al+am)); | |
| 126 | sph->co[i][i+1-j]=co[i][i+1+j]; | |
| 523bf1 | 127 | } |
| 074a17 | 128 | co[i][2*i]=co[i][2*i]*sqrt(1.0/(2.0*al)); |
| SP | 129 | co[i][0]=co[i][2*i+1]; |
| 130 | co[i][i+1]=sqrt((2.0*al+1.0)/4.0/M_PI); | |
| 523bf1 | 131 | } |
| SP | 132 | return TS_SUCCESS; |
| 133 | ||
| 134 | } | |
| 135 | ||
| 136 | ||
| 88f451 | 137 | /*Computes Y(l,m,theta,fi) (Miha's definition that is different from common definition for factor srqt(1/(2*pi)) */ |
| SP | 138 | ts_double shY(ts_int l,ts_int m,ts_double theta,ts_double fi){ |
| 139 | ts_double fac1, fac2, K; | |
| 140 | int i; | |
| 141 | ||
| 142 | if(l<0 || m>l || m<-l) | |
| 143 | fatal("Error using shY function!",1); | |
| 144 | ||
| 145 | fac1=1.0; | |
| af3bad | 146 | for(i=1; i<=l-abs(m);i++){ |
| 88f451 | 147 | fac1 *= i; |
| SP | 148 | } |
| 149 | fac2=1.0; | |
| af3bad | 150 | for(i=1; i<=l+abs(m);i++){ |
| 88f451 | 151 | fac2 *= i; |
| SP | 152 | } |
| 153 | ||
| 154 | if(m==0){ | |
| 155 | K=sqrt(1.0/(2.0*M_PI)); | |
| 156 | } | |
| 157 | else if (m>0) { | |
| 158 | K=sqrt(1.0/(M_PI))*cos(m*fi); | |
| 159 | } | |
| 160 | else { | |
| 161 | //K=pow(-1.0,abs(m))*sqrt(1.0/(2.0*M_PI))*cos(m*fi); | |
| 162 | if(abs(m)%2==0) | |
| af3bad | 163 | K=sqrt(1.0/(M_PI))*cos(m*fi); |
| 88f451 | 164 | else |
| af3bad | 165 | K=-sqrt(1.0/(M_PI))*cos(m*fi); |
| 88f451 | 166 | } |
| SP | 167 | |
| 168 | return K*sqrt((2.0*l+1.0)/2.0*fac1/fac2)*plgndr(l,abs(m),cos(theta)); | |
| 169 | } | |
| 523bf1 | 170 | |
| SP | 171 | |
| 172 | /* Function transforms coordinates from cartesian to spherical coordinates | |
| 173 | * (r,phi, theta). */ | |
| 174 | ts_bool *cart2sph(ts_coord *coord, ts_double x, ts_double y, ts_double z){ | |
| 175 | coord->coord_type=TS_COORD_SPHERICAL; | |
| 176 | #ifdef TS_DOUBLE_DOUBLE | |
| 177 | coord->e1=sqrt(x*x+y*y+z*z); | |
| 178 | if(z==0) coord->e3=M_PI/2.0; | |
| 179 | else coord->e3=atan(sqrt(x*x+y*y)/z); | |
| 180 | coord->e2=atan2(y,x); | |
| 181 | #endif | |
| 182 | #ifdef TS_DOUBLE_FLOAT | |
| 183 | coord->e1=sqrtf(x*x+y*y+z*z); | |
| 184 | if(z==0) coord->e3=M_PI/2.0; | |
| 185 | else coord->e3=atanf(sqrtf(x*x+y*y)/z); | |
| 186 | coord->e2=atan2f(y,x); | |
| 187 | #endif | |
| 188 | #ifdef TS_DOUBLE_LONGDOUBLE | |
| 189 | coord->e1=sqrtl(x*x+y*y+z*z); | |
| 190 | if(z==0) coord->e3=M_PI/2.0; | |
| 191 | else coord->e3=atanl(sqrtl(x*x+y*y)/z); | |
| 192 | coord->e2=atan2l(y,x); | |
| 193 | #endif | |
| 194 | ||
| 195 | return TS_SUCCESS; | |
| 196 | } | |
| 197 | ||
| 198 | /* Function returns radius of the sphere with the same volume as vesicle (r0) */ | |
| 199 | ts_double getR0(ts_vesicle *vesicle){ | |
| 200 | ts_double r0; | |
| 201 | #ifdef TS_DOUBLE_DOUBLE | |
| 202 | r0=pow(vesicle->volume*3.0/4.0/M_PI,1.0/3.0); | |
| 203 | #endif | |
| 204 | #ifdef TS_DOUBLE_FLOAT | |
| 205 | r0=powf(vesicle->volume*3.0/4.0/M_PI,1.0/3.0); | |
| 206 | #endif | |
| 207 | #ifdef TS_DOUBLE_LONGDOUBLE | |
| 208 | r0=powl(vesicle->volume*3.0/4.0/M_PI,1.0/3.0); | |
| 209 | #endif | |
| 210 | return r0; | |
| 211 | } | |
| 212 | ||
| 213 | ||
| 214 | ts_bool preparationSh(ts_vesicle *vesicle, ts_double r0){ | |
| 215 | //TODO: before calling or during the call calculate area of each triangle! Can | |
| 216 | //be also done after vertexmove and bondflip // | |
| 217 | ts_uint i,j; | |
| 218 | ts_vertex **vtx=vesicle->vlist->vtx; | |
| 219 | ts_vertex *cvtx; | |
| 220 | ts_triangle *ctri; | |
| 221 | ts_double centroid[3]; | |
| 222 | ts_double r; | |
| 223 | for (i=0; i<vesicle->vlist->n; i++){ | |
| 224 | cvtx=vtx[i]; | |
| 225 | //cvtx->projArea=4.0*M_PI/1447.0*(cvtx->x*cvtx->x+cvtx->y*cvtx->y+cvtx->z*cvtx->z)/r0/r0; | |
| 226 | cvtx->projArea=0.0; | |
| 227 | ||
| 228 | /* go over all triangles that have a common vertex i */ | |
| 229 | for(j=0; j<cvtx->tristar_no; j++){ | |
| 230 | ctri=cvtx->tristar[j]; | |
| 231 | centroid[0]=(ctri->vertex[0]->x + ctri->vertex[1]->x + ctri->vertex[2]->x)/3.0; | |
| 232 | centroid[1]=(ctri->vertex[0]->y + ctri->vertex[1]->y + ctri->vertex[2]->y)/3.0; | |
| 233 | centroid[2]=(ctri->vertex[0]->z + ctri->vertex[1]->z + ctri->vertex[2]->z)/3.0; | |
| 234 | /* calculating projArea+= area(triangle)*cos(theta) */ | |
| 235 | #ifdef TS_DOUBLE_DOUBLE | |
| 236 | cvtx->projArea = cvtx->projArea + ctri->area*(-centroid[0]*ctri->xnorm - centroid[1]*ctri->ynorm - centroid[2]*ctri->znorm)/ sqrt(centroid[0]*centroid[0]+centroid[1]*centroid[1]+centroid[2]*centroid[2]); | |
| 237 | #endif | |
| 238 | #ifdef TS_DOUBLE_FLOAT | |
| 239 | cvtx->projArea = cvtx->projArea + ctri->area*(-centroid[0]*ctri->xnorm - centroid[1]*ctri->ynorm - centroid[2]*ctri->znorm)/ sqrtf(centroid[0]*centroid[0]+centroid[1]*centroid[1]+centroid[2]*centroid[2]); | |
| 240 | #endif | |
| 241 | #ifdef TS_DOUBLE_LONGDOUBLE | |
| 242 | cvtx->projArea = cvtx->projArea + ctri->area*(-centroid[0]*ctri->xnorm - centroid[1]*ctri->ynorm - centroid[2]*ctri->znorm)/ sqrtl(centroid[0]*centroid[0]+centroid[1]*centroid[1]+centroid[2]*centroid[2]); | |
| 243 | #endif | |
| 244 | } | |
| 245 | ||
| 246 | cvtx->projArea=cvtx->projArea/3.0; | |
| 247 | //we dont store spherical coordinates of vertex, so we have to calculate | |
| 248 | //r(i) at this point. | |
| 249 | #ifdef TS_DOUBLE_DOUBLE | |
| 250 | r=sqrt(cvtx->x*cvtx->x+cvtx->y*cvtx->y+cvtx->z*cvtx->z); | |
| 251 | #endif | |
| 252 | #ifdef TS_DOUBLE_FLOAT | |
| 253 | r=sqrtf(cvtx->x*cvtx->x+cvtx->y*cvtx->y+cvtx->z*cvtx->z); | |
| 254 | #endif | |
| 255 | #ifdef TS_DOUBLE_LONGDOUBLE | |
| 256 | r=sqrtl(cvtx->x*cvtx->x+cvtx->y*cvtx->y+cvtx->z*cvtx->z); | |
| 257 | #endif | |
| 258 | cvtx->relR=(r-r0)/r0; | |
| 259 | cvtx->solAngle=cvtx->projArea/cvtx->relR * cvtx->projArea/cvtx->relR; | |
| 260 | } | |
| 261 | return TS_SUCCESS; | |
| 262 | } | |
| 263 | ||
| 264 | ||
| 265 | ||
| 266 | ts_bool calculateYlmi(ts_vesicle *vesicle){ | |
| 267 | ts_uint i,j,k; | |
| 268 | ts_spharm *sph=vesicle->sphHarmonics; | |
| 269 | ts_coord *coord=(ts_coord *)malloc(sizeof(ts_coord)); | |
| 270 | ts_double fi, theta; | |
| 074a17 | 271 | ts_vertex *cvtx; |
| 523bf1 | 272 | for(k=0;k<vesicle->vlist->n;k++){ |
| 074a17 | 273 | cvtx=vesicle->vlist->vtx[k]; |
| SP | 274 | cvtx->Ylm[0][0]=sqrt(1.0/4.0/M_PI); |
| 275 | cart2sph(coord,cvtx->x, cvtx->y, cvtx->z); | |
| 523bf1 | 276 | fi=coord->e2; |
| SP | 277 | theta=coord->e3; |
| 278 | for(i=0; i<sph->l; i++){ | |
| 279 | for(j=0;j<i;j++){ | |
| 074a17 | 280 | cvtx->Ylm[i][j]=sph->co[i][j]*cos((j-i-1)*fi)*pow(-1,j-i-1)*plgndr(i,abs(j-i-1),cos(theta)); |
| 523bf1 | 281 | } |
| 074a17 | 282 | cvtx->Ylm[i][j+1]=sph->co[i][j+1]*plgndr(i,0,cos(theta)); |
| 523bf1 | 283 | for(j=sph->l;j<2*i;j++){ |
| 074a17 | 284 | cvtx->Ylm[i][j]=sph->co[i][j]*sin((j-i-1)*fi)*plgndr(i,j-i-1,cos(theta)); |
| 523bf1 | 285 | } |
| SP | 286 | } |
| 287 | ||
| 288 | } | |
| 289 | free(coord); | |
| 290 | return TS_SUCCESS; | |
| 291 | } | |
| 292 | ||
| 293 | ||
| 294 | ||
| 295 | ts_bool calculateUlm(ts_vesicle *vesicle){ | |
| 296 | ts_uint i,j,k; | |
| 297 | ts_vertex *cvtx; | |
| 298 | for(i=0;i<vesicle->sphHarmonics->l;i++){ | |
| 299 | for(j=0;j<2*i;j++) vesicle->sphHarmonics->ulm[i][j]=0.0; | |
| 300 | } | |
| 301 | ||
| 302 | //TODO: call calculateYlmi !!! | |
| 303 | ||
| 304 | ||
| 305 | for(k=0;k<vesicle->vlist->n; k++){ | |
| 306 | cvtx=vesicle->vlist->vtx[k]; | |
| 307 | for(i=0;i<vesicle->sphHarmonics->l;i++){ | |
| 308 | for(j=0;j<2*i;j++){ | |
| 074a17 | 309 | vesicle->sphHarmonics->ulm[i][j]+= cvtx->solAngle*cvtx->relR*cvtx->Ylm[i][j]; |
| 523bf1 | 310 | } |
| SP | 311 | |
| 312 | } | |
| 313 | } | |
| 314 | ||
| 315 | return TS_SUCCESS; | |
| 316 | } | |
