Added program that calculates square spherical harmonics averages and store...

Samo Penic

2012-06-27 262607715dced9c01b742ac2127af65750a3be3b

Added program that calculates square spherical harmonics averages and stores them into file

 src/Makefile.am

@@ -9,3 +9,6 @@
co_testdir=../
co_test_PROGRAMS=co_test
co_test_SOURCES= general.c vertex.c bond.c triangle.c cell.c vesicle.c initial_distribution.c io.c energy.c sh.c co_test.c frame.c
spherical_trisurfdir=../
spherical_trisurf_PROGRAMS = spherical_trisurf
spherical_trisurf_SOURCES = general.c vertex.c bond.c triangle.c cell.c vesicle.c initial_distribution.c io.c frame.c energy.c timestep.c vertexmove.c spherical_trisurf.c sh.c

 src/general.h

@@ -217,6 +217,8 @@
typedef struct {
    ts_uint l;
    ts_double **ulm;
    ts_double **sumUlm2;
    ts_uint N;
    ts_double **co;
    ts_double ***Ylmi;
} ts_spharm;

 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!
@@ -46,6 +51,7 @@
    int i,j;
    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]);
@@ -354,3 +360,20 @@

    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++){
    sph->sumUlm2[i][j]+=sph->ulm[i][j]* sph->ulm[i][j];
    }
}
    sph->N++;
return TS_SUCCESS;
}

 src/sh.h

@@ -1,7 +1,7 @@
#ifndef _H_SH
#define _H_SH
#include "general.h"

ts_bool storeUlm2(ts_vesicle *vesicle);
ts_double plgndr(ts_int l, ts_int m, ts_double x);
ts_double shY(ts_int l,ts_int m,ts_double theta,ts_double fi);


 src/spherical_trisurf.c

New file
@@ -0,0 +1,95 @@
#include<stdio.h>
#include<math.h>
#include "general.h"
#include "vertex.h"
#include "bond.h"
#include "triangle.h"
#include "cell.h"
#include "vesicle.h"
#include "io.h"
#include "initial_distribution.h"
#include "frame.h"
#include "timestep.h"
#include "sh.h"

/** Entrance function to the program
  * @param argv is a number of parameters used in program call (including the program name
  * @param argc is a pointer to strings (character arrays) which holds the arguments
  * @returns returns 0 on success, any other number on fail.
*/
ts_bool saveAvgUlm2(ts_vesicle *vesicle);
int main(int argv, char *argc[]){
ts_uint i,j;
ts_vesicle *vesicle;
ts_double r0;
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",vesicle->bending_rigidity);

vesicle->sphHarmonics=sph_init(vesicle->vlist, 21);

vesicle_volume(vesicle);
r0=getR0(vesicle);

preparationSh(vesicle,r0);
calculateYlmi(vesicle);
calculateUlm(vesicle);



for(i=0;i<10;i++){
    centermass(vesicle);
    cell_occupation(vesicle);
    for(j=0;j<1000;j++){
        single_timestep(vesicle);
    }	
vesicle_volume(vesicle);
r0=getR0(vesicle);

preparationSh(vesicle,r0);
calculateYlmi(vesicle);
calculateUlm(vesicle);

storeUlm2(vesicle);
saveAvgUlm2(vesicle);

    write_vertex_xml_file(vesicle,i);
    fprintf(stderr, "Loop %d completed.\n",i+1);
}
write_master_xml_file("test.pvd");
write_dout_fcompat_file(vesicle,"dout");
vesicle_free(vesicle);

return 0; //program finished perfectly ok. We return 0.
}



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);

            }
    }
    fclose(fh);
    return TS_SUCCESS;
}