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https://github.com/arcan1s/moldyn.git
synced 2025-06-29 07:05:48 +00:00
Removed nested conditions
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@ -248,6 +248,7 @@ int main(int argc, char *argv[])
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print_message (quiet, stdout, log, f_log, 8, tmp_str);
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// reading coordinates
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print_message (quiet, stdout, log, f_log, 7, input);
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error = 1;
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error = reading_coords (2, input, num_needed_mol, needed_mol, cell, &num_mol,
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&num_atoms, true_label_mol, label_mol, tmp_int, coords,
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ch_type_atoms);
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@ -257,6 +258,7 @@ int main(int argc, char *argv[])
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print_message (quiet, stderr, log, f_log, 19, argv[0]);
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return 3;
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}
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}
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// analyze
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if (error == 0)
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@ -266,22 +268,22 @@ int main(int argc, char *argv[])
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print_message (quiet, stdout, log, f_log, 8, tmp_str);
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error = 1;
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error = set_center (num_atoms, num_mol, label_mol, coords, centr_coords);
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}
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if (error == 0)
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{
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print_message (quiet, stderr, log, f_log, 20, argv[0]);
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error = 1;
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error = select_molecule (centr_coords, num_needed_mol, needed_mol);
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}
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if (error == 0)
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{
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print_message (quiet, stderr, log, f_log, 4, argv[0]);
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error = 1;
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error = print_structure (output, num_needed_mol, needed_mol, num_atoms,
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label_mol, ch_type_atoms, coords);
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}
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if (error == 0)
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print_message (quiet, stderr, log, f_log, 12, output);
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}
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}
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}
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}
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print_message (quiet, stderr, log, f_log, 13, argv[0]);
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@ -249,6 +249,7 @@ int main(int argc, char *argv[])
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// reading coordinates
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print_message (quiet, stdout, log, f_log, 7, input);
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error = 1;
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error = reading_coords (1, input, tmp_int[0], tmp_int, cell, &num_mol, &num_atoms,
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true_label_mol, label_mol, tmp_int, coords, ch_type_atoms);
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centr_coords = (float *) malloc (3 * 8 * num_mol * sizeof (float));
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@ -272,22 +273,23 @@ int main(int argc, char *argv[])
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{
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error = 1;
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error = set_center (num_atoms, num_mol, label_mol, coords, centr_coords);
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}
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if (error == 0)
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{
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print_message (quiet, stderr, log, f_log, 20, argv[0]);
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error = 1;
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error = search_envir (num_of_mol, num_mol, centr_coords, rad, needed_mol,
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&num_needed_mol);
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}
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if (error == 0)
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{
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print_message (quiet, stderr, log, f_log, 21, argv[0]);
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error = 1;
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error = print_structure (output, num_needed_mol, needed_mol, num_atoms,
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label_mol, ch_type_atoms, coords);
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}
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if (error == 0)
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print_message (quiet, stderr, log, f_log, 12, output);
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}
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}
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}
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print_message (quiet, stdout, log, f_log, 13, argv[0]);
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@ -393,10 +393,10 @@ needed_at[1], needed_at[2], needed_at[3], needed_at[4], needed_at[5]);
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r_step, ang_min, ang_max, ang_step, radf);
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break;
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}
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}
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if (error == 0)
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print_message (quiet, stdout, log, f_log, 22, argv[0]);
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}
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}
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print_message (quiet, stdout, log, f_log, 13, argv[0]);
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print_message (quiet, stdout, log, f_log, 14, output);
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@ -414,22 +414,22 @@ int main (int argc, char *argv[])
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error = 1;
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error = create_matrix (num_mol, num_atoms, label_mol, type_atoms, coords,
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num_of_inter, crit, connect);
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}
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if (error == 0)
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{
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print_message (quiet, stdout, log, f_log, 10, argv[0]);
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error = 1;
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error = proc_matrix (num_mol, connect, num_mol_agl, agl, stat, stat_all);
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}
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if (error == 0)
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{
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print_message (quiet, stdout, log, f_log, 11, argv[0]);
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error = printing_agl (filename, output, connect, num_mol, true_label_mol,
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num_mol_agl, agl, stat, max_depth, type_agl);
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}
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if (error == 0)
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print_message (quiet, stdout, log, f_log, 12, output);
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}
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}
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}
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}
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print_message (quiet, stdout, log, f_log, 13, argv[0]);
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print_message (quiet, stdout, log, f_log, 14, output);
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