diff --git a/mm_agl/src/main.c b/mm_agl/src/main.c index 0c654db..6b6db6f 100644 --- a/mm_agl/src/main.c +++ b/mm_agl/src/main.c @@ -222,11 +222,11 @@ int main(int argc, char *argv[]) true_label_mol = (int *) malloc (num_atoms * sizeof (int)); // error checking if ((ch_type_atoms == NULL) || - (coords == NULL) || - (label_mol == NULL) || - (needed_mol == NULL) || - (tmp_int == NULL) || - (true_label_mol == NULL)) + (coords == NULL) || + (label_mol == NULL) || + (needed_mol == NULL) || + (tmp_int == NULL) || + (true_label_mol == NULL)) { print_message (quiet, stderr, log, f_log, 19, argv[0]); return 3; @@ -248,6 +248,7 @@ int main(int argc, char *argv[]) print_message (quiet, stdout, log, f_log, 8, tmp_str); // reading coordinates print_message (quiet, stdout, log, f_log, 7, input); + error = 1; error = reading_coords (2, input, num_needed_mol, needed_mol, cell, &num_mol, &num_atoms, true_label_mol, label_mol, tmp_int, coords, ch_type_atoms); @@ -257,31 +258,32 @@ int main(int argc, char *argv[]) print_message (quiet, stderr, log, f_log, 19, argv[0]); return 3; } + } // analyze - if (error == 0) - { - sprintf (tmp_str, "%6cNumber of molecules: %i; %6cNumber of atoms: %i\n", - ' ', num_mol, ' ', num_atoms); - print_message (quiet, stdout, log, f_log, 8, tmp_str); - error = 1; - error = set_center (num_atoms, num_mol, label_mol, coords, centr_coords); - if (error == 0) - { - print_message (quiet, stderr, log, f_log, 20, argv[0]); - error = 1; - error = select_molecule (centr_coords, num_needed_mol, needed_mol); - if (error == 0) - { - print_message (quiet, stderr, log, f_log, 4, argv[0]); - error = 1; - error = print_structure (output, num_needed_mol, needed_mol, num_atoms, - label_mol, ch_type_atoms, coords); - print_message (quiet, stderr, log, f_log, 12, output); - } - } - } + if (error == 0) + { + sprintf (tmp_str, "%6cNumber of molecules: %i; %6cNumber of atoms: %i\n", + ' ', num_mol, ' ', num_atoms); + print_message (quiet, stdout, log, f_log, 8, tmp_str); + error = 1; + error = set_center (num_atoms, num_mol, label_mol, coords, centr_coords); } + if (error == 0) + { + print_message (quiet, stderr, log, f_log, 20, argv[0]); + error = 1; + error = select_molecule (centr_coords, num_needed_mol, needed_mol); + } + if (error == 0) + { + print_message (quiet, stderr, log, f_log, 4, argv[0]); + error = 1; + error = print_structure (output, num_needed_mol, needed_mol, num_atoms, + label_mol, ch_type_atoms, coords); + } + if (error == 0) + print_message (quiet, stderr, log, f_log, 12, output); print_message (quiet, stderr, log, f_log, 13, argv[0]); diff --git a/mm_envir/src/main.c b/mm_envir/src/main.c index 4548cde..0b39b71 100644 --- a/mm_envir/src/main.c +++ b/mm_envir/src/main.c @@ -231,10 +231,10 @@ int main(int argc, char *argv[]) true_label_mol = (int *) malloc (num_atoms * sizeof (int)); // error checking if ((ch_type_atoms == NULL) || - (coords == NULL) || - (label_mol == NULL) || - (tmp_int == NULL) || - (true_label_mol == NULL)) + (coords == NULL) || + (label_mol == NULL) || + (tmp_int == NULL) || + (true_label_mol == NULL)) { print_message (quiet, stderr, log, f_log, 19, argv[0]); return 3; @@ -249,6 +249,7 @@ int main(int argc, char *argv[]) // reading coordinates print_message (quiet, stdout, log, f_log, 7, input); + error = 1; error = reading_coords (1, input, tmp_int[0], tmp_int, cell, &num_mol, &num_atoms, true_label_mol, label_mol, tmp_int, coords, ch_type_atoms); centr_coords = (float *) malloc (3 * 8 * num_mol * sizeof (float)); @@ -261,7 +262,7 @@ int main(int argc, char *argv[]) } // error checking if ((centr_coords == NULL) || - (needed_mol == NULL)) + (needed_mol == NULL)) { print_message (quiet, stderr, log, f_log, 19, argv[0]); return 3; @@ -272,22 +273,23 @@ int main(int argc, char *argv[]) { error = 1; error = set_center (num_atoms, num_mol, label_mol, coords, centr_coords); - if (error == 0) - { - print_message (quiet, stderr, log, f_log, 20, argv[0]); - error = 1; - error = search_envir (num_of_mol, num_mol, centr_coords, rad, needed_mol, - &num_needed_mol); - if (error == 0) - { - print_message (quiet, stderr, log, f_log, 21, argv[0]); - error = 1; - error = print_structure (output, num_needed_mol, needed_mol, num_atoms, - label_mol, ch_type_atoms, coords); - print_message (quiet, stderr, log, f_log, 12, output); - } - } } + if (error == 0) + { + print_message (quiet, stderr, log, f_log, 20, argv[0]); + error = 1; + error = search_envir (num_of_mol, num_mol, centr_coords, rad, needed_mol, + &num_needed_mol); + } + if (error == 0) + { + print_message (quiet, stderr, log, f_log, 21, argv[0]); + error = 1; + error = print_structure (output, num_needed_mol, needed_mol, num_atoms, + label_mol, ch_type_atoms, coords); + } + if (error == 0) + print_message (quiet, stderr, log, f_log, 12, output); print_message (quiet, stdout, log, f_log, 13, argv[0]); diff --git a/mm_radf/src/main.c b/mm_radf/src/main.c index 68f5bc4..78b181b 100644 --- a/mm_radf/src/main.c +++ b/mm_radf/src/main.c @@ -393,9 +393,9 @@ needed_at[1], needed_at[2], needed_at[3], needed_at[4], needed_at[5]); r_step, ang_min, ang_max, ang_step, radf); break; } - if (error == 0) - print_message (quiet, stdout, log, f_log, 22, argv[0]); } + if (error == 0) + print_message (quiet, stdout, log, f_log, 22, argv[0]); } print_message (quiet, stdout, log, f_log, 13, argv[0]); diff --git a/mm_statgen/src/main.c b/mm_statgen/src/main.c index 20789f9..4381892 100644 --- a/mm_statgen/src/main.c +++ b/mm_statgen/src/main.c @@ -414,21 +414,21 @@ int main (int argc, char *argv[]) error = 1; error = create_matrix (num_mol, num_atoms, label_mol, type_atoms, coords, num_of_inter, crit, connect); - if (error == 0) - { - print_message (quiet, stdout, log, f_log, 10, argv[0]); - error = 1; - error = proc_matrix (num_mol, connect, num_mol_agl, agl, stat, stat_all); - if (error == 0) - { - print_message (quiet, stdout, log, f_log, 11, argv[0]); - error = printing_agl (filename, output, connect, num_mol, true_label_mol, - num_mol_agl, agl, stat, max_depth, type_agl); - if (error == 0) - print_message (quiet, stdout, log, f_log, 12, output); - } - } } + if (error == 0) + { + print_message (quiet, stdout, log, f_log, 10, argv[0]); + error = 1; + error = proc_matrix (num_mol, connect, num_mol_agl, agl, stat, stat_all); + } + if (error == 0) + { + print_message (quiet, stdout, log, f_log, 11, argv[0]); + error = printing_agl (filename, output, connect, num_mol, true_label_mol, + num_mol_agl, agl, stat, max_depth, type_agl); + } + if (error == 0) + print_message (quiet, stdout, log, f_log, 12, output); } print_message (quiet, stdout, log, f_log, 13, argv[0]);