arcanis/moldyn
1
0
Fork 0
mirror of https://github.com/arcan1s/moldyn.git synced 2025-06-30 23:55:48 +00:00
Code Issues Projects Releases Wiki Activity

Beta version

Browse Source
This commit is contained in:
arcan1s
2013-07-17 23:25:22 +04:00
parent 709c4564c6
commit 41c6657090
10 changed files with 109169 additions and 60 deletions
Download Patch File Download Diff File Expand all files Collapse all files

60
stat_new/main.c
View File

@ -4,6 +4,18 @@
#include <string.h>
// prototypes
char conv (int, int);
int create_matrix (int, int, const int *, const int *, const float *, int,
const float *, int *);
int printing_agl (char *, char *, const int *, int, const int *, const int *,
const int *, const int *, int *);
int proc_matrix (int, const int *, int *, int *, int *, int *);
int reading_coords (char *, int, const int *, const float *, int *, int *,
int *, int *, int *, float *);
int summary_statistic (char *, int, int, const int *, const int *);
int error_checking (const float *cell, int from, const char *input,
int num_of_inter, const char *output, int to, int type_inter)
{
@ -276,10 +288,10 @@ int main (int argc, char *argv[])
return 1;
fscanf (f_inp, "%i", &num_atoms);
fclose (f_inp);
coords = (float *) malloc (3 * num_atoms * sizeof (float));
label_mol = (int *) malloc (num_atoms * sizeof (int));
true_label_mol = (int *) malloc (num_atoms * sizeof (int));
type_atoms = (int *) malloc (num_atoms * sizeof (int));
coords = (float *) malloc (3 * 8 * num_atoms * sizeof (float));
label_mol = (int *) malloc (8 * num_atoms * sizeof (int));
true_label_mol = (int *) malloc (8 * num_atoms * sizeof (int));
type_atoms = (int *) malloc (8 * num_atoms * sizeof (int));
// head
printing_head (output, log, quiet, input, from, to, cell, type_inter, label_atom,
@ -302,29 +314,36 @@ int main (int argc, char *argv[])
agl = (int *) malloc (num_mol * num_mol * sizeof (int));
connect = (int *) malloc (num_mol * num_mol * sizeof (int));
num_mol_agl = (int *) malloc (num_mol * sizeof (int));
if (num_mol_agl != NULL)
printf ("error\n");
stat = (int *) malloc (num_mol * sizeof (int));
stat_all = (int *) malloc (num_mol * sizeof (int));
}
// analyze
if (error == 0)
for (j=0; j<num_mol; j++)
{
error = create_matrix (num_mol, num_atoms, label_mol, type_atoms, coords,
num_of_inter, crit, connect);
if (error == 0)
{
error = proc_matrix (num_mol, connect, num_mol_agl, agl, stat, stat_all);
if (error == 0)
printing_agl (filename, output, connect, num_mol, true_label_mol,
num_mol_agl, agl, stat, type_agl);
}
num_mol_agl[j] = j;
printf ("%i - %i\n", j, num_mol_agl[j]);
}
// analyze
error = 1;
error = create_matrix (num_mol, num_atoms, label_mol, type_atoms, coords,
num_of_inter, crit, connect);
if (error == 0)
{
error = 1;
error = proc_matrix (num_mol, connect, num_mol_agl, agl, stat, stat_all);
if (error == 0)
printing_agl (filename, output, connect, num_mol, true_label_mol,
num_mol_agl, agl, stat, type_agl);
}
// tail
summary_statistic (output, step, num_mol, type_agl, stat_all);
}
num_mol_agl[num_mol-1] = num_mol;
printf ("%i - %i\n", num_mol-1, num_mol_agl[num_mol]);
// tail
summary_statistic (output, step, num_mol, type_agl, stat_all);
printf ("%i - %i\n", num_mol-1, num_mol_agl[num_mol]);
// free memory
free (agl);
@ -332,7 +351,8 @@ int main (int argc, char *argv[])
free (coords);
free (crit);
free (label_mol);
free (num_mol_agl);
// memory crash here
free(num_mol_agl);
// free (stat);
// free (stat_all);
free (true_label_mol);