void initialize() {
int i,j ;
idum = -long( time(0) ) ; // 9 ; //
// read_input() ;
if ( phiP + phiHA + phiHB + phiHC> 1.0 )
die("Invalid volume fractions!\n") ;
for(i =0 ; i<4 ; i++)
wall_lamb[i] *= kappa;
lagrange_weights = 0 ;
spline_weights = 1 ;
mem_use = 0. ;
M = 1 ;
V = 1.0 ;
grid_per_partic = 1 ;
for ( j=0 ; j<Dim ; j++ ) {
V *= L[j] ;
M *= Nx[j] ;
dx[j] = L[j] / double( Nx[j] ) ;
Lh[j] = 0.5 * L[j] ;
grid_per_partic *= ( pmeorder + 1 ) ;
printf("dx: %lf\n" , dx[j] ) ;
}
gvol = V / double( M ) ;
// This is used for density fields //
ntypes = Nsp+1 ;
cout<<"ntypes "<<ntypes<<endl;
Rg = sqrt( double( Nda + Ndb ) / 6.0 ) ;
Rg3 = Rg * Rg * Rg ;
Range = Rg *0.2;
cout<<"Range "<<Range<<endl;
Range2 = Range *Range;
rho0 = C * double( Nda + Ndb ) / Rg3 ;
chiAB = chiAB / double( Nda + Ndb ) ;
chiAC = chiAC / double( Nda + Ndb ) ;
chiBC = chiBC / double( Nda + Ndb ) ;
kappa = kappa / double( Nda + Ndb ) ;
kappa_p = kappa_p / double( Nda + Ndb ) ;
cout<<"kN "<<kappa*( Nda + Ndb )<<" chiABN "<<( Nda + Ndb )*chiAB<<endl;
double rdc_V = V * (L[2]-wall_thick*2)/L[2];
nD = int( ( 1.0 - phiHA - phiHB - phiP -phiHC) * rho0 * rdc_V / ( Nda + Ndb ) * CG_ratio ) ;
nA = int( phiHA * rho0 * rdc_V / Nha * CG_ratio ) ;
nB = int( phiHB * rho0 * rdc_V / Nhb * CG_ratio ) ;
nC = int( phiHC * rho0 * rdc_V / Nhc * CG_ratio ) ;
Vp = rho0 ;
if ( Dim == 2 )
Vp *= PI * Rp * Rp ;
else if ( Dim == 3 )
Vp *= 4.0 * PI * Rp * Rp * Rp / 3.0 ;
////////////////////////////////////////
// Initialize nanoparticle parameters //
////////////////////////////////////////
Diff[2] *= 1.0 / Vp ;
p_m = Vp;
Diff_rot *= 1.0 / Vp / Rp / Rp ;
nP = nsP = 0.0 ;
if ( phiP > 0.0 ) {
if ( sigma > 0.0 ) {
if ( Dim == 2 )
ng_per_partic = int( sigma * PI * Rp * 2.0 ) ;
else if ( Dim == 3 )
ng_per_partic = int ( sigma * 4.0 * PI * Rp * Rp ) ;
}
else
ng_per_partic = 0 ;
nP = int( phiP * rho0 * rdc_V /(Vp+ Ng * ng_per_partic * CG_ratio )) ;
//nP = int( phiP * rho0 * V /(Vp));
printf("nP = %d particles with %d grafted chains per particle\n" ,
nP , ng_per_partic ) ;
}
//nD = int( (( 1.0 - phiHA - phiHB - phiP ) * rho0 * V - nP*Ng*ng_per_partic )/ ( Nda + Ndb ) * CG_ratio ) ;
//nA = int( phiHA * rho0 * V / Nha * CG_ratio ) ;
//nB = int( phiHB * rho0 * V / Nhb * CG_ratio ) ;
nsD = nD * (Nda + Ndb) ;
nsA = nA * Nha ;
nsB = nB * Nhb ;
nsC = nC * Nhc ;
nsP = nP * ( 1 + ng_per_partic * ( Ng + 1 ) ) ; // + 1 because of the graft site
printf("Input rho0: %lf , " , rho0 ) ;
rho0 = ( nD * (Nda + Ndb ) + nA * Nha + nB * Nhb + nC*Nhc+nP * (Vp + ng_per_partic * Ng ) ) / rdc_V / CG_ratio ;
printf("actual rho0: %lf\n" , rho0 ) ;
printf("\nnD: %d\nnA: %d\nnB: %d\nnC: %d\nnP: %d\n\n" , nD, nA, nB, nC, nP ) ;
// Derived quantities //
nstot = nA * Nha + nB * Nhb + nD * ( Nda + Ndb ) + nC*Nhc
+ nP * ( 1 + ng_per_partic * ( Ng + 1 ) ) ;
step = 0 ;
num_averages = 0.0 ;
buff_ind = 0 ;
if ( stress_freq > print_freq )
stress_freq = print_freq ;
if ( stress_freq > 0 )
buff_size = print_freq / stress_freq + 1;
else
buff_size = 0 ;
I = complex<double>( 0.0 , 1.0 ) ;
printf("Total segments: %d\n" , nstot ) ;
printf("grid_vol: %lf\n" , gvol ) ;
printf("Particles per grid point: %lf\n" , double(nstot) / double(M) ) ;
fft_init() ;
printf("FFTW-MPI Initialized\n") ; fflush( stdout ) ;
allocate() ;
for(j=0; j<ntypes; j++){
if(Diff[j] > 0 ){
verlet_a[j] = (1 - delt/2.0/Diff[j]/(j==2 ? p_m: 1.0))/(1 + delt/2.0/Diff[j]/(j==2 ? p_m: 1.0));
verlet_b[j] = 1.0 / (1 + delt/2.0/Diff[j]/(j==2 ? p_m: 1.0));
}
else{
verlet_a[j] = -1;
verlet_b[j] = 0;
}
printf("verlet_a: %lf and verlet_b: %lf for type: %d\n" , verlet_a[j],verlet_b[j], j ) ;fflush(stdout) ;
}//ntypes
printf("Memory allocated: %lf MB\n" , mem_use / 1.0E6 ) ;
fflush(stdout) ;
initialize_configuration() ;
//calc_A();//calc A and dAdang
printf("Initial config generated\n") ; fflush(stdout) ;
charge_grid() ;
printf("grid charged\n"); fflush(stdout);
initialize_potential() ;
printf("potentials initialized, written\n") ; fflush( stdout ) ;
}
int main(int args, char *argv[]) {
char *save_file;
ines_file *nes_rom;
/* Print NOW everything :D */
#ifdef _MSC_VER
setvbuf(stdout,NULL,_IONBF,0);
setvbuf(stderr,NULL,_IONBF,0);
#else
setbuf(stdout,NULL);
setbuf(stderr,NULL);
#endif
/* i18n stuff */
setlocale(LC_ALL, "");
bindtextdomain(PACKAGE, LOCALEDIR);
textdomain(PACKAGE);
/* Parse command line options */
initialize_configuration();
switch ( parse_options(args, argv) ) {
case -1:
usage(stderr,argv);
exit(EXIT_FAILURE);
case 0:
exit(EXIT_SUCCESS);
default:
break;
}
load_user_configuration();
/* Initialize static data */
initialize_palette();
initialize_instruction_set();
initialize_playback();
initialize_apu();
initialize_cpu();
initialize_ppu();
initialize_clock();
initialize_pads();
/* Read the ines file and get all the ROM/VROM */
config.rom_file = argv[optind];
nes_rom = check_ines_file(config.rom_file);
map_rom_memory(nes_rom);
save_file = load_sram(config.rom_file);
/* Init the graphics engine */
init_screen();
init_gui();
/* Main execution loop */
main_loop();
/* After finishing the emulation, save the SRAM if necessary */
save_sram(save_file);
free(save_file);
/* Free all the used resources */
mapper->end_mapper();
end_screen();
end_gui();
end_ppu();
end_cpu();
end_apu();
end_playback();
free_ines_file(nes_rom);
return 0;
}
