Constant volume and constant area fix. Removed spherical harmonics calculat...

Samo Penic

2019-09-25 d5d78a49c6b51fb1f6f0661d063034eaf65e02f7

Constant volume and constant area fix. Removed spherical harmonics calculations in simulations. No ulm2.cvs and state.dat files are produced anymore

 src/timestep.c

@@ -20,12 +20,12 @@


ts_bool run_simulation(ts_vesicle *vesicle, ts_uint mcsweeps, ts_uint inititer, ts_uint iterations, ts_uint start_iteration){
    ts_uint i, j,k,l,m;
    ts_double r0,kc1=0,kc2=0,kc3=0,kc4=0;
    ts_uint i, j,k; //,l,m;
    ts_double kc1=0,kc2=0,kc3=0,kc4=0;
    ts_double l1,l2,l3,vmsr,bfsr, vmsrt, bfsrt;
    ts_ulong epochtime;
    ts_double max_z,min_z;
    FILE *fd1,*fd2=NULL,*fd3=NULL;
    FILE *fd3=NULL;
     char filename[10000];
    //struct stat st;
    strcpy(filename,command_line_args.path);
@@ -42,7 +42,7 @@
    if(start_iteration==0)
        fprintf(fd, "Epoch OuterLoop VertexMoveSucessRate BondFlipSuccessRate Volume Area lamdba1 lambda2 lambda3 Kc(2-9) Kc(6-9) Kc(2-end) Kc(3-6)\n");

     if(vesicle->sphHarmonics!=NULL){
/*     if(vesicle->sphHarmonics!=NULL){
        strcpy(filename,command_line_args.path);
        strcat(filename,"ulm2.csv"); 
//    int result = stat(filename, &st);
@@ -52,10 +52,12 @@
        fd2=fopen(filename,"a");
    if(fd2==NULL){
        fatal("Cannot open ulm2.csv file for writing",1);
    }
    } 

    if(start_iteration==0) //file does not exist
        fprintf(fd2, "Timestep u_00^2 u_10^2 u_11^2 u_20^2 ...\n");    
    }
*/

/* RANDOM SEED SET BY CURRENT TIME */
    epochtime=get_epoch();            
@@ -71,6 +73,7 @@
        A0=vesicle->area;
    ts_fprintf(stdout,"Setting area A0=%.17f\n",A0);
    epsvol=4.0*sqrt(2.0*M_PI)/pow(3.0,3.0/4.0)*V0/pow(vesicle->tlist->n,3.0/2.0);
//    printf("epsvol=%e\n",epsvol);
    epsarea=A0/(ts_double)vesicle->tlist->n;

    if(start_iteration<inititer) ts_fprintf(stdout, "Starting simulation (first %d x %d MC sweeps will not be recorded on disk)\n", inititer, mcsweeps);
@@ -121,16 +124,22 @@
        bfsr/=(ts_double)mcsweeps;
        centermass(vesicle);
        cell_occupation(vesicle);
            dump_state(vesicle,i);
                dump_state(vesicle,i);
            vesicle_volume(vesicle); //calculates just volume. 
                    vesicle_area(vesicle); //calculates area.
        if(vesicle->tape->constvolswitch==0){
            V0=vesicle->volume;
        }
        if(vesicle->tape->constareaswitch==0){
            A0=vesicle->area;
        }
        if(i>=inititer){
            write_vertex_xml_file(vesicle,i-inititer,NULL);
            write_master_xml_file(command_line_args.output_fullfilename);
            epochtime=get_epoch();            
            gyration_eigen(vesicle, &l1, &l2, &l3);
            vesicle_volume(vesicle); //calculates just volume. 
            vesicle_area(vesicle); //calculates area.
            r0=getR0(vesicle);
            if(vesicle->sphHarmonics!=NULL){
            //r0=getR0(vesicle);
/*            if(vesicle->sphHarmonics!=NULL){
                preparationSh(vesicle,r0);
                //calculateYlmi(vesicle);
                calculateUlmComplex(vesicle);
@@ -140,6 +149,7 @@
                kc2=calculateKc(vesicle, 6,9);
                kc3=calculateKc(vesicle, 2,vesicle->sphHarmonics->l);
                kc4=calculateKc(vesicle, 3,6);

                strcpy(filename,command_line_args.path);
                strcat(filename,"state.dat");  
                fd1=fopen(filename,"w");
@@ -165,7 +175,9 @@
    
                fflush(fd2);    


            }
*/

            fprintf(fd, "%lu %u %e %e %1.16e %1.16e %1.16e %1.16e %1.16e %1.16e %1.16e %1.16e %1.16e\n",epochtime,i,vmsr,bfsr,vesicle->volume, vesicle->area,l1,l2,l3,kc1, kc2, kc3,kc4);

@@ -182,7 +194,7 @@
        ts_fprintf(stdout,"Done %d out of %d iterations (x %d MC sweeps).\n",i+1,inititer+iterations,mcsweeps);
    }
    fclose(fd);
    if(fd2!=NULL) fclose(fd2);
//    if(fd2!=NULL) fclose(fd2);
    return TS_SUCCESS;
}