arcanis/moldyn
1
0
Fork 0
mirror of https://github.com/arcan1s/moldyn.git synced 2025-07-15 06:45:50 +00:00
Code Issues Projects Releases Wiki Activity

+ added CMakeLists.txt

Browse Source 
+ added headers
+ added library 'add_main.c'
+ some optimization
This commit is contained in:
arcan1s
2013-07-22 06:06:01 +04:00
parent 2057208ef6
commit 51d31d0a2f
22 changed files with 347 additions and 210 deletions
Download Patch File Download Diff File Expand all files Collapse all files

44
statgen/stat_print.c
View File

@ -3,20 +3,18 @@
* Usage:
* printing_agl (input_file, output_file, number_of_molecules,
* true_label_molecules, num_of_molecules_in_aglomerates, aglomerates,
* statistic, type_of_aglomerate)
* statistic, max_depth, type_of_aglomerate)
*/
#include <stdio.h>
#include <stdlib.h>
// prototype
int graph_analyze (const int, const int *, const int, char *);
#include "graph.h"
int printing_agl (const char *input, const char *output, const int *connect,
const int num_mol, const int *true_label_mol, const int *num_mol_agl,
const int *agl, const int *stat, int *type_agl)
const int *agl, const int *stat, const int max_depth, int *type_agl)
/* input - name of file with coordinates
* output - name of output file
* connect - connectivity graph for all molecules
@ -25,11 +23,11 @@ int printing_agl (const char *input, const char *output, const int *connect,
* num_mol_agl - massive of numbers of molecule in aglomerates
* agl - massive of aglomerates
* stat - massive of statistics
* max_depth - max depth for check cycles in graph analyze
* type_agl - massive of numbers of aglomerate types
*/
{
char iso[256];
int i, j, k, *label_matrix, *matrix;
int i, *iso, j, k, *label_matrix, *matrix;
FILE *f_out;
/* iso - isomorphic graph in database
* label_matrix - massive of indexes of molecule
@ -37,6 +35,7 @@ int printing_agl (const char *input, const char *output, const int *connect,
* f_out - output file
*/
iso = (int *) malloc (max_depth * sizeof (int));
f_out = fopen (output, "a");
// head
@ -71,10 +70,36 @@ int printing_agl (const char *input, const char *output, const int *connect,
}
// graph topology analyze
graph_analyze (num_mol_agl[i], matrix, 3, iso);
if (max_depth > 0)
graph_analyze (num_mol_agl[i], matrix, max_depth, iso);
// printing class of aglomerate
fprintf (f_out, "AGL=%i=%s\n", num_mol_agl[i], iso);
fprintf (f_out, "AGL=%i=", num_mol_agl[i]);
for (j=0; j<max_depth; j++)
{
// number of tails
if (j == 0)
if (iso[j] > 2)
// branched
type_agl[3]++;
else
// not branched
type_agl[2]++;
// number of cycles
else if (j == 1)
if (iso[j] > 0)
// cycle
type_agl[1]++;
else
// linear
type_agl[0]++;
else if (j > 1)
// number of n_cycles
type_agl[j+2] += iso[j];
fprintf (f_out, "%i.", iso[j]);
}
fprintf (f_out, "\n");
for (j=0; j<num_mol_agl[i]; j++)
{
fprintf (f_out, "%7i=", true_label_mol[agl[num_mol*i+j]]);
@ -93,5 +118,6 @@ int printing_agl (const char *input, const char *output, const int *connect,
fprintf (f_out, "---------------------------------------------------\n");
fclose (f_out);
free (iso);
return 0;
}