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- removed *.pdf

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+ release agl 1.0.1
* modified shared library (messages.c)
* small bug fixes
This commit is contained in:
arcan1s
2013-07-28 05:26:28 +04:00
parent d280eb1d3d
commit 09025fca89
25 changed files with 391 additions and 130 deletions
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7
envir/src/main.c
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@ -27,7 +27,7 @@ int main(int argc, char *argv[])
*/
{
char tmp_str[2048];
int error, i, j, *tmp_int;
int error, i, *tmp_int;
FILE *f_inp, *f_log;
char *ch_type_atoms, input[256], logfile[256], output[256];
@ -177,7 +177,7 @@ int main(int argc, char *argv[])
// reading coordinates
print_message (quiet, stdout, log, f_log, 7, input);
error = reading_coords (1, input, tmp_int, 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);
centr_coords = (float *) malloc (3 * 8 * num_mol * sizeof (float));
needed_mol = (int *) malloc (num_mol * sizeof (int));
@ -198,15 +198,18 @@ int main(int argc, char *argv[])
// analyze
if (error == 0)
{
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);