From 41637ae4c538b5f11b41dacf6f941479e7a5ff00 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@fe.uni-lj.si>
Date: Fri, 06 Jun 2014 09:48:41 +0000
Subject: [PATCH] CV bug fix. Changes in constant volume: verifying the neightbour distances and removed preliminary contraints check. Seems to work now.
---
src/sh.c | 107 ++++++++++++++++++++++++++++++++++++++++++++++++-----
1 files changed, 97 insertions(+), 10 deletions(-)
diff --git a/src/sh.c b/src/sh.c
index cc4d148..f5c310a 100644
--- a/src/sh.c
+++ b/src/sh.c
@@ -9,7 +9,7 @@
ts_uint j,i;
ts_spharm *sph=(ts_spharm *)malloc(sizeof(ts_spharm));
-
+ sph->N=0;
/* lets initialize Ylm for each vertex. */
sph->Ylmi=(ts_double ***)calloc(l,sizeof(ts_double **));
for(i=0;i<l;i++){
@@ -25,6 +25,11 @@
sph->ulm[j]=(ts_double *)calloc(2*j+1,sizeof(ts_double));
}
+ /* lets initialize sum of Ulm2 */
+ sph->sumUlm2=(ts_double **)calloc(l,sizeof(ts_double *));
+ for(j=0;j<l;j++){
+ sph->sumUlm2[j]=(ts_double *)calloc(2*j+1,sizeof(ts_double));
+ }
/* lets initialize co */
//NOTE: C is has zero based indexing. Code is imported from fortran and to comply with original indexes we actually generate one index more. Also second dimension is 2*j+2 instead of 2*j+2. elements starting with 0 are useles and should be ignored!
@@ -44,8 +49,10 @@
ts_bool sph_free(ts_spharm *sph){
int i,j;
+ if(sph==NULL) return TS_FAIL;
for(i=0;i<sph->l;i++){
if(sph->ulm[i]!=NULL) free(sph->ulm[i]);
+ if(sph->sumUlm2[i]!=NULL) free(sph->sumUlm2[i]);
if(sph->co[i]!=NULL) free(sph->co[i]);
}
if(sph->co[sph->l]!=NULL) free(sph->co[sph->l]);
@@ -69,7 +76,7 @@
}
/* Gives you legendre polynomials. Taken from NR, p. 254 */
-ts_double plgndr(ts_int l, ts_int m, ts_float x){
+ts_double plgndr(ts_int l, ts_int m, ts_double x){
ts_double fact, pll, pmm, pmmp1, somx2;
ts_int i,ll;
@@ -183,7 +190,7 @@
K=-sqrt(1.0/(M_PI))*cos(m*fi);
}
- return K*sqrt((2.0*l+1.0)/2.0*fac1/fac2)*plgndr(l,abs(m),cos(theta));
+ return K*sqrt((2.0*l+1.0)/2.0*(ts_double)(fac1/fac2))*plgndr(l,abs(m),cos(theta));
}
@@ -194,7 +201,7 @@
#ifdef TS_DOUBLE_DOUBLE
coord->e1=sqrt(x*x+y*y+z*z);
if(z==0) coord->e3=M_PI/2.0;
- else coord->e3=atan(sqrt(x*x+y*y)/z);
+ else coord->e3=atan2(sqrt(x*x+y*y),z);
coord->e2=atan2(y,x);
#endif
#ifdef TS_DOUBLE_FLOAT
@@ -212,6 +219,23 @@
return TS_SUCCESS;
}
+
+
+ts_bool sph2cart(ts_coord *coord){
+ coord->coord_type=TS_COORD_CARTESIAN;
+ ts_double x,y,z;
+
+ x=coord->e1*cos(coord->e2)*sin(coord->e3);
+ y=coord->e1*sin(coord->e2)*sin(coord->e3);
+ z=coord->e1*cos(coord->e3);
+
+ coord->e1=x;
+ coord->e2=y;
+ coord->e3=z;
+
+ return TS_SUCCESS;
+}
+
/* Function returns radius of the sphere with the same volume as vesicle (r0) */
ts_double getR0(ts_vesicle *vesicle){
@@ -232,6 +256,7 @@
ts_bool preparationSh(ts_vesicle *vesicle, ts_double r0){
//TODO: before calling or during the call calculate area of each triangle! Can
//be also done after vertexmove and bondflip //
+//DONE: in energy calculation! //
ts_uint i,j;
ts_vertex **vtx=vesicle->vlist->vtx;
ts_vertex *cvtx;
@@ -274,7 +299,7 @@
r=sqrtl(cvtx->x*cvtx->x+cvtx->y*cvtx->y+cvtx->z*cvtx->z);
#endif
cvtx->relR=(r-r0)/r0;
- cvtx->solAngle=cvtx->projArea/cvtx->relR * cvtx->projArea/cvtx->relR;
+ cvtx->solAngle=cvtx->projArea/r/r;
}
return TS_SUCCESS;
}
@@ -282,7 +307,7 @@
ts_bool calculateYlmi(ts_vesicle *vesicle){
- ts_uint i,j,k;
+ ts_int i,j,k;
ts_spharm *sph=vesicle->sphHarmonics;
ts_coord *coord=(ts_coord *)malloc(sizeof(ts_coord));
ts_double fi, theta;
@@ -297,11 +322,30 @@
for(i=1; i<sph->l; i++){
for(j=0;j<i;j++){
m=j+1;
+//Nastudiraj!!!!!
sph->Ylmi[i][j][k]=sph->co[i][m]*cos((m-i-1)*fi)*pow(-1,m-i-1)*plgndr(i,abs(m-i-1),cos(theta));
+ if(i==2 && j==0){
+ /* fprintf(stderr," **** vtx %d ****\n", k+1);
+ fprintf(stderr,"m-i-1 =%d\n",m-i-1);
+ fprintf(stderr,"fi =%e\n",fi);
+ fprintf(stderr,"(m-i-1)*fi =%e\n",((ts_double)(m-i-1))*fi);
+ fprintf(stderr,"-2*fi =%e\n",-2*fi);
+ fprintf(stderr,"m =%d\n",m);
+
+ fprintf(stderr," cos(m-i-1)=%e\n",cos((m-i-1)*fi));
+ fprintf(stderr," cos(-2*fi)=%e\n",cos(-2*fi));
+ fprintf(stderr," sph->co[i][m]=%e\n",sph->co[i][m]);
+ fprintf(stderr," plgndr(i,abs(m-i-1),cos(theta))=%e\n",plgndr(i,abs(m-i-1),cos(theta)));
+*/
+ }
}
- sph->Ylmi[i][j+1][k]=sph->co[i][m+1]*plgndr(i,0,cos(theta));
- for(j=i+1;j<2*i;j++){
+//Nastudiraj!!!!!
+ j=i;
+ m=j+1;
+ sph->Ylmi[i][j][k]=sph->co[i][m]*plgndr(i,0,cos(theta));
+ for(j=i+1;j<2*i+1;j++){
m=j+1;
+//Nastudiraj!!!!!
sph->Ylmi[i][j][k]=sph->co[i][m]*sin((m-i-1)*fi)*plgndr(i,m-i-1,cos(theta));
}
}
@@ -317,7 +361,7 @@
ts_uint i,j,k;
ts_vertex *cvtx;
for(i=0;i<vesicle->sphHarmonics->l;i++){
- for(j=0;j<2*i;j++) vesicle->sphHarmonics->ulm[i][j]=0.0;
+ for(j=0;j<2*i+1;j++) vesicle->sphHarmonics->ulm[i][j]=0.0;
}
//TODO: call calculateYlmi !!!
@@ -326,7 +370,7 @@
for(k=0;k<vesicle->vlist->n; k++){
cvtx=vesicle->vlist->vtx[k];
for(i=0;i<vesicle->sphHarmonics->l;i++){
- for(j=0;j<2*i;j++){
+ for(j=0;j<2*i+1;j++){
vesicle->sphHarmonics->ulm[i][j]+= cvtx->solAngle*cvtx->relR*vesicle->sphHarmonics->Ylmi[i][j][k];
}
@@ -335,3 +379,46 @@
return TS_SUCCESS;
}
+
+
+
+
+
+ts_bool storeUlm2(ts_vesicle *vesicle){
+
+ts_spharm *sph=vesicle->sphHarmonics;
+ts_int i,j;
+for(i=0;i<sph->l;i++){
+ for(j=0;j<2*i+1;j++){
+ /* DEBUG fprintf(stderr,"sph->sumUlm2[%d][%d]=%e\n",i,j,sph->ulm[i][j]* sph->ulm[i][j]); */
+ sph->sumUlm2[i][j]+=sph->ulm[i][j]* sph->ulm[i][j];
+ }
+}
+ sph->N++;
+return TS_SUCCESS;
+}
+
+
+ts_bool saveAvgUlm2(ts_vesicle *vesicle){
+
+ FILE *fh;
+
+ fh=fopen("sph2out.dat", "w");
+ if(fh==NULL){
+ err("Cannot open file %s for writing");
+ return TS_FAIL;
+ }
+
+ ts_spharm *sph=vesicle->sphHarmonics;
+ ts_int i,j;
+ fprintf(fh,"l,\tm,\tulm^2avg\n");
+ for(i=0;i<sph->l;i++){
+ for(j=0;j<2*i+1;j++){
+ fprintf(fh,"%d,\t%d,\t%e\n", i, j-i, sph->sumUlm2[i][j]/(ts_double)sph->N);
+
+ }
+ fprintf(fh,"\n");
+ }
+ fclose(fh);
+ return TS_SUCCESS;
+}
--
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