int main(int argc,char ** argv){
if(argc < 3){
std::vector<float> histogram=extract_features("in.jpg");
save_histogram("in.jpg","out.txt", histogram);
}else{
std::vector<float> histogram=extract_features(argv[1]);
save_histogram(argv[1],argv[2], histogram);
std::cout << argv[2]<<"\n";
}
return 0;
}
int main(){
FILE *output, *xyzfile;
output = fopen("output.data","w");
xyzfile = fopen("trajectory.xyz", "w");
setup_histogram();
setup_system(new_argons);
// Comment out one of the two lines, they should be equivalent to
// each other.
setup_system(old_argons);
// memcpy(&old_argons, &new_argons, sizeof(new_argons));
print_startup_info();
/* Don't attempt a vol move every n steps
frenkel smit pg 119 */
srand(time(NULL));
print_XYZ(old_argons, NULL);
printf("\n*****************\n");
printf("Equilibration run\n");
printf("*****************\n\n");
fprintf(output,"Energy \t Vol \t L\n");
for(size_t n_equil = 0; n_equil < NUM_EQUIL; n_equil++){
if(random()*(NA+1)+1<= NA){
translational_move();
}
else{
volume_move();
}
}
printf("\nStats run\n");
printf("*****************\n\n");
float temp_E = 0.0;
float count = 0.0;
float percent1 = 0.0;
float percent2 = 0.0;
accepted_vol_moves = 0.0;
accepted_trans_moves = 0.0;
for(size_t n_stats = 0; n_stats < NUM_STATS; n_stats++){
temp_E = total_energy(old_argons);
count +=1.0;
percent1 = accepted_vol_moves/total_vol_moves;
percent2 = accepted_trans_moves/total_trans_moves;
printf("%g\t%g\t%g\t%g\t%g\t%g\t%g\n",L,total_energy(old_argons)*6.022E23/NA,currdensity,total_vol_moves,total_trans_moves,percent1,percent2);
if(random()*(NA+1)+1<= NA){
translational_move();
}
else{
volume_move();
}
if(n_stats % SAMPLE_FREQ == 0){
make_histogram();
temp_E = total_energy(old_argons);
currdensity = (NA*39.948/6.022E23)/powf(L*100.0,3);
fprintf(output,"%g\t%g\t%g\n", temp_E, powf(L,3),L);
avg_E += temp_E/((float)NUM_STATS / SAMPLE_FREQ);
avg_L += L/((float)NUM_STATS/ SAMPLE_FREQ);
}
print_XYZ(old_argons, xyzfile);
}
save_histogram();
printf("Avg E %g\n", avg_E);
printf("Avg L %g\n", avg_L);
printf("\nXYZ OF ARGS\n");
printf("*****************\n\n");
print_XYZ(old_argons, NULL);
fclose(output);
fclose(xyzfile);
printf("\n\n\nSuccessful Termination\n" );
return 0;
}
