Added sh_init and sh_free for given datastructure.

Samo Penic

2012-06-07 074a178761daa61a419ef9c2f38f9cd7adc0cdc7

Added sh_init and sh_free for given datastructure.

 src/sh.c

@@ -3,6 +3,64 @@
#include "general.h"
#include "sh.h"



ts_spharm *sph_init(ts_vertex_list *vlist, ts_uint l){
    ts_uint k,j;
    ts_spharm *sph=(ts_spharm *)malloc(sizeof(ts_spharm));

    /* lets initialize Ylm for each vertex. Data is stored in vertices */
    for(k=0;k<vlist->n;k++){
            vlist->vtx[k]->Ylm=(ts_double **)calloc(l,sizeof(ts_double *));
            for(j=0;j<l;j++){
                vlist->vtx[k]->Ylm[j]=(ts_double *)calloc(2*j+1,sizeof(ts_double));
            }
    }
        

    /* lets initialize ulm */

    sph->ulm=(ts_double **)calloc(l,sizeof(ts_double *));
    for(j=0;j<l;j++){
        sph->ulm[j]=(ts_double *)calloc(2*j+1,sizeof(ts_double));
    }


    /* lets initialize co */

    sph->co=(ts_double **)calloc(l,sizeof(ts_double *));
    for(j=0;j<l;j++){
        sph->co[j]=(ts_double *)calloc(2*j+1,sizeof(ts_double));
    }
   
    /* Calculate coefficients that will remain constant during all the simulation */ 
    precomputeShCoeff(sph);

    return sph;
}


ts_bool sph_free(ts_spharm *sph, ts_vertex_list *vlist){
    int i,k;
    for(i=0;i<sph->l;i++){
        if(sph->ulm[i]!=NULL) free(sph->ulm[i]);
        if(sph->co[i]!=NULL) free(sph->co[i]);
    }
    if(sph->co != NULL) free(sph->co);
    if(sph->ulm !=NULL) free(sph->ulm);

    for(k=0;k<vlist->n;k++){
        if(vlist->vtx[k]->Ylm!=NULL) {
            for(i=0;i<sph->l;i++){
                if(vlist->vtx[k]->Ylm[i]!=NULL) free(vlist->vtx[k]->Ylm[i]);
            }
            free(vlist->vtx[k]->Ylm);
        }
    }
    free(sph);
    return TS_SUCCESS;
}

/* Gives you legendre polynomials. Taken from NR, p. 254 */
ts_double plgndr(ts_int l, ts_int m, ts_float x){
    ts_double fact, pll, pmm, pmmp1, somx2;
@@ -57,12 +115,19 @@


ts_bool precomputeShCoeff(ts_spharm *sph){
    ts_uint i,j;
    ts_int i,j,al,am;
    ts_double **co=sph->co;
    for(i=0;i<sph->l;i++){
        sph->co[i][i]=sqrt((2.0*i+1.0)/2.0/M_PI);
        for(j=0;j<i-1;j++){
            
        al=i+1;
        sph->co[i][i+1]=sqrt((2.0*al+1.0)/2.0/M_PI);
        for(j=0;j<al;j++){
            am=j+1;
            sph->co[i][i+1+j]=co[i][i+j]*sqrt(1.0/(al-am+1)/(al+am));
            sph->co[i][i+1-j]=co[i][i+1+j];
        }
        co[i][2*i]=co[i][2*i]*sqrt(1.0/(2.0*al));
        co[i][0]=co[i][2*i+1];
        co[i][i+1]=sqrt((2.0*al+1.0)/4.0/M_PI);
    }
    return TS_SUCCESS;

@@ -203,18 +268,20 @@
    ts_spharm *sph=vesicle->sphHarmonics;
    ts_coord *coord=(ts_coord *)malloc(sizeof(ts_coord));
    ts_double fi, theta;
    ts_vertex *cvtx;
    for(k=0;k<vesicle->vlist->n;k++){
        sph->Ylmi[0][0][k]=sqrt(1.0/4.0/M_PI);
        cart2sph(coord,vesicle->vlist->vtx[k]->x, vesicle->vlist->vtx[k]->y, vesicle->vlist->vtx[k]->z);
        cvtx=vesicle->vlist->vtx[k];
        cvtx->Ylm[0][0]=sqrt(1.0/4.0/M_PI);
        cart2sph(coord,cvtx->x, cvtx->y, cvtx->z);
        fi=coord->e2;
        theta=coord->e3; 
        for(i=0; i<sph->l; i++){
            for(j=0;j<i;j++){
                sph->Ylmi[i][j][k]=sph->co[i][j]*cos((j-i-1)*fi)*pow(-1,j-i-1)*plgndr(i,abs(j-i-1),cos(theta));
                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));
            }
                sph->Ylmi[i][j+1][k]=sph->co[i][j+1]*plgndr(i,0,cos(theta));
                cvtx->Ylm[i][j+1]=sph->co[i][j+1]*plgndr(i,0,cos(theta));
            for(j=sph->l;j<2*i;j++){
                sph->Ylmi[i][j][k]=sph->co[i][j]*sin((j-i-1)*fi)*plgndr(i,j-i-1,cos(theta));
                cvtx->Ylm[i][j]=sph->co[i][j]*sin((j-i-1)*fi)*plgndr(i,j-i-1,cos(theta));
            }
        }

@@ -239,7 +306,7 @@
        cvtx=vesicle->vlist->vtx[k];
        for(i=0;i<vesicle->sphHarmonics->l;i++){
            for(j=0;j<2*i;j++){
                vesicle->sphHarmonics->ulm[i][j]+= cvtx->solAngle*cvtx->relR*vesicle->sphHarmonics->Ylmi[i][j][k];
                vesicle->sphHarmonics->ulm[i][j]+= cvtx->solAngle*cvtx->relR*cvtx->Ylm[i][j];
            }

        }

 src/sh.h

@@ -6,4 +6,6 @@
ts_double shY(ts_int l,ts_int m,ts_double theta,ts_double fi);


ts_bool precomputeShCoeff(ts_spharm *sph);

#endif

 src/vertex.c

@@ -23,6 +23,17 @@
    for(i=0;i<N;i++) {
        vlist->vtx[i]=(ts_vertex *)calloc(1,sizeof(ts_vertex));
        vlist->vtx[i]->idx=i;

    /* initialize Ylm for spherical hamonics DONE in sh.c */
/*    for(i=0;i<l;i++){
        vlist->vtx[i]->Ylm[i]=(ts_double **)calloc(2*i+1,sizeof(ts_double *));
        for(j=0;j<(2*i+1);j++){
            clist->vtx[i]->Ylm[i][j]=(ts_double *)calloc(sizeof(ts_double));
        }
    }
*/


    }
    vlist->n=N;
    return vlist;
@@ -131,7 +142,6 @@
    if(vtx->neigh!=NULL)   free(vtx->neigh);
    if(vtx->tristar!=NULL) free(vtx->tristar);
    if(vtx->bond!=NULL)    free(vtx->bond);

    free(vtx);
    return TS_SUCCESS;
}