arcanis/moldyn
1
0
Fork 0
mirror of https://github.com/arcan1s/moldyn.git synced 2025-06-29 07:05:48 +00:00
Code Issues Projects Releases Wiki Activity

Removed nested conditions

Browse Source
This commit is contained in:
arcan1s
2013-08-03 16:45:11 +04:00
parent ae379fd22d
commit 1344434468
4 changed files with 67 additions and 63 deletions
Download Patch File Download Diff File Expand all files Collapse all files

56
mm_agl/src/main.c
View File

@ -222,11 +222,11 @@ int main(int argc, char *argv[])
true_label_mol = (int *) malloc (num_atoms * sizeof (int)); true_label_mol = (int *) malloc (num_atoms * sizeof (int));
// error checking // error checking
if ((ch_type_atoms == NULL) || if ((ch_type_atoms == NULL) ||
(coords == NULL) || (coords == NULL) ||
(label_mol == NULL) || (label_mol == NULL) ||
(needed_mol == NULL) || (needed_mol == NULL) ||
(tmp_int == NULL) || (tmp_int == NULL) ||
(true_label_mol == NULL)) (true_label_mol == NULL))
{ {
print_message (quiet, stderr, log, f_log, 19, argv[0]); print_message (quiet, stderr, log, f_log, 19, argv[0]);
return 3; return 3;
@ -248,6 +248,7 @@ int main(int argc, char *argv[])
print_message (quiet, stdout, log, f_log, 8, tmp_str); print_message (quiet, stdout, log, f_log, 8, tmp_str);
// reading coordinates // reading coordinates
print_message (quiet, stdout, log, f_log, 7, input); print_message (quiet, stdout, log, f_log, 7, input);
error = 1;
error = reading_coords (2, input, num_needed_mol, needed_mol, cell, &num_mol, error = reading_coords (2, input, num_needed_mol, needed_mol, cell, &num_mol,
&num_atoms, true_label_mol, label_mol, tmp_int, coords, &num_atoms, true_label_mol, label_mol, tmp_int, coords,
ch_type_atoms); ch_type_atoms);
@ -257,31 +258,32 @@ int main(int argc, char *argv[])
print_message (quiet, stderr, log, f_log, 19, argv[0]); print_message (quiet, stderr, log, f_log, 19, argv[0]);
return 3; return 3;
} }
}
// analyze // analyze
if (error == 0) if (error == 0)
{ {
sprintf (tmp_str, "%6cNumber of molecules: %i; %6cNumber of atoms: %i\n", sprintf (tmp_str, "%6cNumber of molecules: %i; %6cNumber of atoms: %i\n",
' ', num_mol, ' ', num_atoms); ' ', num_mol, ' ', num_atoms);
print_message (quiet, stdout, log, f_log, 8, tmp_str); print_message (quiet, stdout, log, f_log, 8, tmp_str);
error = 1; error = 1;
error = set_center (num_atoms, num_mol, label_mol, coords, centr_coords); 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)
{
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]); print_message (quiet, stderr, log, f_log, 13, argv[0]);

42
mm_envir/src/main.c
View File

@ -231,10 +231,10 @@ int main(int argc, char *argv[])
true_label_mol = (int *) malloc (num_atoms * sizeof (int)); true_label_mol = (int *) malloc (num_atoms * sizeof (int));
// error checking // error checking
if ((ch_type_atoms == NULL) || if ((ch_type_atoms == NULL) ||
(coords == NULL) || (coords == NULL) ||
(label_mol == NULL) || (label_mol == NULL) ||
(tmp_int == NULL) || (tmp_int == NULL) ||
(true_label_mol == NULL)) (true_label_mol == NULL))
{ {
print_message (quiet, stderr, log, f_log, 19, argv[0]); print_message (quiet, stderr, log, f_log, 19, argv[0]);
return 3; return 3;
@ -249,6 +249,7 @@ int main(int argc, char *argv[])
// reading coordinates // reading coordinates
print_message (quiet, stdout, log, f_log, 7, input); 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, 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); true_label_mol, label_mol, tmp_int, coords, ch_type_atoms);
centr_coords = (float *) malloc (3 * 8 * num_mol * sizeof (float)); centr_coords = (float *) malloc (3 * 8 * num_mol * sizeof (float));
@ -261,7 +262,7 @@ int main(int argc, char *argv[])
} }
// error checking // error checking
if ((centr_coords == NULL) || if ((centr_coords == NULL) ||
(needed_mol == NULL)) (needed_mol == NULL))
{ {
print_message (quiet, stderr, log, f_log, 19, argv[0]); print_message (quiet, stderr, log, f_log, 19, argv[0]);
return 3; return 3;
@ -272,22 +273,23 @@ int main(int argc, char *argv[])
{ {
error = 1; error = 1;
error = set_center (num_atoms, num_mol, label_mol, coords, centr_coords); 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]); print_message (quiet, stdout, log, f_log, 13, argv[0]);

4
mm_radf/src/main.c
View File

@ -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); r_step, ang_min, ang_max, ang_step, radf);
break; 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]); print_message (quiet, stdout, log, f_log, 13, argv[0]);

28
mm_statgen/src/main.c
View File

@ -414,21 +414,21 @@ int main (int argc, char *argv[])
error = 1; error = 1;
error = create_matrix (num_mol, num_atoms, label_mol, type_atoms, coords, error = create_matrix (num_mol, num_atoms, label_mol, type_atoms, coords,
num_of_inter, crit, connect); 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]); print_message (quiet, stdout, log, f_log, 13, argv[0]);