arcanis/moldyn
1
0
Fork 0
mirror of https://github.com/arcan1s/moldyn.git synced 2025-07-23 10:39:58 +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));
// 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]);