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main.cpp
246 lines (180 loc) · 5.39 KB
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main.cpp
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#define MAIN
#include "globals.h"
void flux();
void write_film_gro();
void adj_L(void);
void update_positions( void ) ;
void update_euler(void);
void initialize( void ) ;
void write_np(void) ;
void write_gro( void ) ;
void write_rst_gro(void );
void write_quaternions(void) ;
void write_grid( void ) ;
void forces( void ) ;
void torque(void);
double integrate( double* ) ;
void write_stress( void ) ;
void bond_stress( void ) ;
void calc_Unb( void ) ;
void calc_stress();
void read_input() ;
int main( int argc , char** argv ) {
int L_flag=0,i,j,k,l;
if ( argc > 1 and !strcmp( "-nt" , argv[1] ) ){
nthreads = atoi( argv[2] ) ;
omp_set_num_threads( nthreads ) ;
printf("\nNumber of threads set to %d!\n" , nthreads ) ;
}
else {
nthreads = 1 ;
omp_set_num_threads( nthreads ) ;
printf("\nNumber of threads set to %d!\n" , nthreads ) ;
}
read_input() ;
if(argc == 5 ) {
flux_sp = atoi(argv[4]);
cout<<"new flus sp "<<flux_sp<<endl;
}
initialize() ;
write_gro( ) ;
write_quaternions( ) ;
write_film_gro();
// Save chi for pre-equilibration steps //
double tmp_ang,chi_bkp = chiAB ;
FILE *otp ,*otpL;
otp = fopen( "data.dat" , "w" ) ;
otpL = fopen("box_L.dat","w");
printf("Entering main loop!\n") ; fflush( stdout ) ;
for ( step = 0 ; step < nsteps ; step++ ) {
if ( step < pre_equil_steps )
chiAB = 0.0 ;
else
chiAB = chi_bkp ;
forces() ;
if(sigma>0){
torque();
}
// if(step >0 || rst_para == 1)
update_positions() ;
// else
// update_positions_init() ;
if(sigma>0){
update_euler();
}
if( ( flux_para == 1) and (step % flux_sp == 0)){
flux();
}
else if((flux_para == 2 ) and (step % flux_sp == 0) and (max_nC> nC ) and (nsol>Nhc)){
flux();
}
else{
}
if ( stress_freq > 0 && step % stress_freq == 0 ) {
calc_stress() ;
for ( j=0 ; j<Dim ; j++ ){
for ( k=0 ; k<Dim ; k++ ) {
sts_buf[buff_ind][j][k]= Rg3*Ptens[j][k];//( j<Dim ? Stress_bonds[j][k]:0.0) ;
sts_buf_pp[buff_ind][j][k] = Rg3*Stress_PP[j][k];
sts_buf_ng[buff_ind][j][k] = Rg3*Stress_Ng[j][k];
if( ((L_fren-L_aver) < L_flag) and (optm_L >0) and (j ==k))
aver_Ptens[j][j] += Rg3*Ptens[j][j];
/*for ( k=0 ; k<nP; k++ ){
//euler_adot[k][j] = euler_q[k][j];
sts_buf[buff_ind][j][k+Dim] = euler_q[k][j];
}*/
}
}
if(((L_fren-L_aver) < L_flag) and (optm_L >0))
aver_Ptens[0][1] +=1;
buff_ind++ ;
}
if(optm_L>0 ){
if( step > pre_equil_steps )
L_flag +=1 ;
if(L_flag == L_fren){
adj_L();
L_flag = 0 ;
fprintf( otpL , "%d %lf %lf %lf \n" ,step ,L[0],L[1],L[2]);fflush( otpL ) ;
}
}//optm_L
if(step % sample_freq == 0){
write_np();
//write_film_gro();
char nm[20];
if(nsol > 0){
sprintf( nm , "./frame/rhosol.frame%d.dat" , step ) ;
write_grid_data( nm , rhosol ) ;
}
if(nD > 0){
sprintf( nm , "./frame/rhoda.frame%d.dat" , step ) ;
write_grid_data( nm , rhoda ) ;
sprintf( nm , "./frame/rhodb.frame%d.dat" , step ) ;
write_grid_data( nm , rhodb ) ;
}
}
if ( step > sample_wait && step % sample_freq == 0 ) {
/* fftw_fwd( rho[0] , ktmp ) ;
for ( i=0 ; i<M ; i++ ) {
avg_sk[0][i] += ktmp[i] * conj(ktmp[i]) ;
}
if ( nP > 0 ) {
fftw_fwd( rho[2] , ktmp ) ;
for ( i=0 ; i<M ; i++ ) {
avg_sk[2][i] += ktmp[i] * conj( ktmp[i] ) ;
}
}*/
/* for ( i=0 ; i<M ; i++ ) {
avg_rho[0][i] += rho[0][i];
avg_rho[1][i] += rho[1][i];
//avg_rho[3][i] += rho[3][i];
}*/
num_averages += 1.0 ;
}
if ( step % print_freq == 0 || step == nsteps-1 ) {
printf("step %d of %d Ubond: %lf\n" , step , nsteps , Ubond ) ;
fflush( stdout ) ;
write_gro() ;
write_rst_gro();
write_quaternions();
if ( stress_freq > 0 )
write_stress() ;
write_grid_data( "rhoda.dat" , rhoda ) ;
write_grid_data( "rhodb.dat" , rhodb ) ;
if ( nA > 0.0 )
write_grid_data( "rhoha.dat" , rhoha ) ;
if ( nB > 0.0 )
write_grid_data( "rhohb.dat" , rhohb ) ;
if( nC > 0.0 )
write_grid_data( "rhohc.dat" , rhohb ) ;
if ( nP > 0.0 )
write_grid_data( "rhop.dat" , rhop ) ;
if ( step > sample_wait ) {
/* for ( i=0 ; i<M ; i++ )
ktmp2[i] = avg_sk[0][i] / num_averages ;
write_kspace_data( "avg_sk_A.dat" , ktmp2 ) ;
if ( nP > 0 ) {
for ( i=0 ; i<M ; i++ )
ktmp2[i] = avg_sk[2][i] / num_averages ;
write_kspace_data( "avg_sk_np.dat" , ktmp2 ) ;
}*/
/*
for ( i=0 ; i<M ; i++ )
tmp[i] = avg_rho[0][i]/ num_averages ;
write_grid_data("avg_typeA.dat",tmp);
for ( i=0 ; i<M ; i++ )
tmp[i] = avg_rho[1][i]/ num_averages ;
write_grid_data("avg_typeB.dat",tmp);
for ( i=0 ; i<M ; i++ )
tmp[i] = avg_rho[3][i]/ num_averages ;
write_grid_data("avg_typeC.dat",tmp);
*/
}
calc_Unb() ;
fprintf( otp , "%d %lf %lf %lf %lf %lf %lf %lf\n" , step , Ubond , U_chi_gg, U_kappa_gg,U_chi_pg,U_kappa_pg,U_kappa_pp , Utt) ;
fflush( otp ) ;
}// if step % print_Freq == 0
}
fclose( otp ) ;
return 0 ;
}