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; }