From e9c725a6b993c2242bbb4974d4a906d60fe99ad1 Mon Sep 17 00:00:00 2001
From: arcan1s <esalexeev@gmail.com>
Date: Thu, 22 Nov 2012 17:48:37 +0400
Subject: [PATCH]  added input files

---
 agl/AGL for v.3.c    |  431 ++++++++++++++++
 agl/input_agl.dat    |    4 +
 agl/meth.txt         |   11 +
 graph/graph.c        |  180 +++++++
 graph/graph_exm1.txt |    8 +
 graph/graph_exm2.txt |   12 +
 stat/STAT_GEN.c      | 1165 ++++++++++++++++++++++++++++++++++++++++++
 stat/input_stat.dat  |    9 +
 8 files changed, 1820 insertions(+)
 create mode 100755 agl/AGL for v.3.c
 create mode 100755 agl/input_agl.dat
 create mode 100755 agl/meth.txt
 create mode 100755 graph/graph.c
 create mode 100755 graph/graph_exm1.txt
 create mode 100755 graph/graph_exm2.txt
 create mode 100755 stat/STAT_GEN.c
 create mode 100755 stat/input_stat.dat

diff --git a/agl/AGL for v.3.c b/agl/AGL for v.3.c
new file mode 100755
index 0000000..1c57964
--- /dev/null
+++ b/agl/AGL for v.3.c	
@@ -0,0 +1,431 @@
+#include <stdio.h>
+#include <stdlib.h>
+#include <conio.h>
+#include <ctype.h> 
+#include <math.h>
+
+
+double cell[3], a[10000][3], c[250][30][3];
+int num_atom_agl, atom_agl[250], mol[10000], atoms, num_atom[250];
+char type_at[10000][4], type[250][30][4];
+
+
+
+char conv(int fnumb, int dig_pos)
+{
+	int s, d, e;
+	char digit[10];
+
+
+	digit[0] = '0';
+	digit[1] = '1';
+	digit[2] = '2';
+	digit[3] = '3';
+	digit[4] = '4';
+	digit[5] = '5';
+	digit[6] = '6';
+	digit[7] = '7';
+	digit[8] = '8';
+	digit[9] = '9';
+
+	if (fnumb >= 100) 
+		s = (fnumb - fmod(fnumb, 100)) / 100;
+	else 
+		s = 0;
+	if (fnumb - s*100 >= 10) 
+		d = (fnumb - s*100 - fmod(fnumb - s*100, 10))/10;
+	else 
+		d = 0;
+	e = fnumb - s*100 - d*10;
+
+	if (dig_pos == 1) return digit[e];
+	if (dig_pos == 2) return digit[d];
+	if (dig_pos == 3) return digit[s];
+	else return digit[0];
+}
+
+
+
+void search()
+{
+	int i, j;
+
+
+	for (i=0; i<250; i++)
+		num_atom[i] = 0;
+
+	for (i=0; i<atoms; i++)
+		for (j=0; j<num_atom_agl; j++)
+			if (mol[i] == atom_agl[j])
+			{
+				c[j][num_atom[j]][0] = a[i][0];
+				c[j][num_atom[j]][1] = a[i][1];
+				c[j][num_atom[j]][2] = a[i][2];
+				type[j][num_atom[j]][0] = type_at[i][0];
+				type[j][num_atom[j]][1] = type_at[i][1];
+				type[j][num_atom[j]][2] = type_at[i][2];
+				type[j][num_atom[j]][3] = type_at[i][3];
+				num_atom[j]++;
+			}
+}
+
+
+
+void trans()
+{
+	int i, j, k, imin;
+	double x[3], tr[27][30][3], min, leng;
+
+
+	for (i=1; i<num_atom_agl; i++)
+	{
+		for (j=0; j<3; j++)
+			x[j] = 0;
+
+		for (j=0; j<i; j++)
+			for (k=0; k<3; k++)
+				x[k] += c[j][0][k];
+
+		for (j=0; j<3; j++)
+			x[j] = x[j] / i;
+
+		
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[0][k][0] = c[i][k][0];
+			tr[0][k][1] = c[i][k][1];
+			tr[0][k][2] = c[i][k][2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[1][k][0] = c[i][k][0] + cell[0];
+			tr[1][k][1] = c[i][k][1];
+			tr[1][k][2] = c[i][k][2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[2][k][0] = c[i][k][0];
+			tr[2][k][1] = c[i][k][1] + cell[1];
+			tr[2][k][2] = c[i][k][2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[3][k][0] = c[i][k][0];
+			tr[3][k][1] = c[i][k][1];
+			tr[3][k][2] = c[i][k][2] + cell[2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[4][k][0] = c[i][k][0] - cell[0];
+			tr[4][k][1] = c[i][k][1];
+			tr[4][k][2] = c[i][k][2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[5][k][0] = c[i][k][0];
+			tr[5][k][1] = c[i][k][1] - cell[1];
+			tr[5][k][2] = c[i][k][2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[6][k][0] = c[i][k][0];
+			tr[6][k][1] = c[i][k][1];
+			tr[6][k][2] = c[i][k][2] - cell[2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[7][k][0] = c[i][k][0] + cell[0];
+			tr[7][k][1] = c[i][k][1] + cell[1];
+			tr[7][k][2] = c[i][k][2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[8][k][0] = c[i][k][0] + cell[0];
+			tr[8][k][1] = c[i][k][1];
+			tr[8][k][2] = c[i][k][2] + cell[2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[9][k][0] = c[i][k][0];
+			tr[9][k][1] = c[i][k][1] + cell[1];
+			tr[9][k][2] = c[i][k][2] + cell[2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[10][k][0] = c[i][k][0] - cell[0];
+			tr[10][k][1] = c[i][k][1] - cell[1];
+			tr[10][k][2] = c[i][k][2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[11][k][0] = c[i][k][0] - cell[0];
+			tr[11][k][1] = c[i][k][1];
+			tr[11][k][2] = c[i][k][2] - cell[2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[12][k][0] = c[i][k][0];
+			tr[12][k][1] = c[i][k][1] - cell[1];
+			tr[12][k][2] = c[i][k][2] - cell[2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[13][k][0] = c[i][k][0] + cell[0];
+			tr[13][k][1] = c[i][k][1] - cell[1];
+			tr[13][k][2] = c[i][k][2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[14][k][0] = c[i][k][0] + cell[0];
+			tr[14][k][1] = c[i][k][1];
+			tr[14][k][2] = c[i][k][2] - cell[2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[15][k][0] = c[i][k][0] - cell[0];
+			tr[15][k][1] = c[i][k][1] + cell[1];
+			tr[15][k][2] = c[i][k][2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[16][k][0] = c[i][k][0];
+			tr[16][k][1] = c[i][k][1] + cell[1];
+			tr[16][k][2] = c[i][k][2] - cell[2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[17][k][0] = c[i][k][0] - cell[0];
+			tr[17][k][1] = c[i][k][1];
+			tr[17][k][2] = c[i][k][2] + cell[2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[18][k][0] = c[i][k][0];
+			tr[18][k][1] = c[i][k][1] - cell[1];
+			tr[18][k][2] = c[i][k][2] + cell[2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[19][k][0] = c[i][k][0] + cell[0];
+			tr[19][k][1] = c[i][k][1] + cell[1];
+			tr[19][k][2] = c[i][k][2] + cell[2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[20][k][0] = c[i][k][0] - cell[0];
+			tr[20][k][1] = c[i][k][1] + cell[1];
+			tr[20][k][2] = c[i][k][2] + cell[2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[21][k][0] = c[i][k][0] + cell[0];
+			tr[21][k][1] = c[i][k][1] - cell[1];
+			tr[21][k][2] = c[i][k][2] + cell[2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[22][k][0] = c[i][k][0] + cell[0];
+			tr[22][k][1] = c[i][k][1] + cell[1];
+			tr[22][k][2] = c[i][k][2] - cell[2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[23][k][0] = c[i][k][0] - cell[0];
+			tr[23][k][1] = c[i][k][1] - cell[1];
+			tr[23][k][2] = c[i][k][2] + cell[2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[24][k][0] = c[i][k][0] - cell[0];
+			tr[24][k][1] = c[i][k][1] + cell[1];
+			tr[24][k][2] = c[i][k][2] - cell[2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[25][k][0] = c[i][k][0] + cell[0];
+			tr[25][k][1] = c[i][k][1] - cell[1];
+			tr[25][k][2] = c[i][k][2] - cell[2];
+		}	
+
+		for (k=0; k<num_atom[i]; k++)
+		{
+			tr[26][k][0] = c[i][k][0] - cell[0];
+			tr[26][k][1] = c[i][k][1] - cell[1];
+			tr[26][k][2] = c[i][k][2] - cell[2];
+		}
+
+
+		imin = 0;
+		min = sqrt ((tr[0][0][0] - x[0])*(tr[0][0][0] - x[0]) + (tr[0][0][1] - x[1])*(tr[0][0][1] - x[1]) + (tr[0][0][2] - x[2])*(tr[0][0][2] - x[2]));
+		for (j=1; j<27; j++)
+		{
+			leng = sqrt ((tr[j][0][0] - x[0])*(tr[j][0][0] - x[0]) + (tr[j][0][1] - x[1])*(tr[j][0][1] - x[1]) + (tr[j][0][2] - x[2])*(tr[j][0][2] - x[2]));
+
+			if (leng < min)
+			{
+				min = leng;
+				imin = j;
+			}
+		}
+
+		
+		for (k=0; k<num_atom[i]; k++)
+		{
+			for (j=0; j<3; j++)
+			{
+				c[i][k][j] = tr[imin][k][j];
+			}
+		}
+	}
+}
+
+
+
+void coord_data(FILE *fs)
+{
+	int i, j, atom_num, atom_type;
+	double x, y, z;
+	char q[256];
+	
+
+	fscanf (fs, "%i", &atoms);
+	for (i=0; i<atoms; i++)
+	{
+		fscanf (fs, "%i", &atom_num);
+		for (j=0; j<4; j++) 
+			fscanf (fs, "%c", &type_at[i][j]);
+		fscanf (fs, "%lf", &x);
+		fscanf (fs, "%lf", &y);
+		fscanf (fs, "%lf", &z);
+		fscanf (fs, "%i", &atom_type);
+		fscanf (fs, "%i", &mol[i]);
+
+		fgets (q, 256, fs);
+
+		a[i][0] = x;
+		a[i][1] = y;
+		a[i][2] = z;
+	}
+
+	search();
+}
+
+
+
+void aglom(FILE *fin)
+{
+	int i;
+	char q[256];
+
+
+	fscanf (fin, "%i", &num_atom_agl); 
+	fgets (q, 256, fin);
+	for (i=0; i<num_atom_agl; i++)
+	{
+		fscanf (fin, "%i", &atom_agl[i]); 
+		fgets (q, 256, fin);
+	}
+}
+
+
+
+void output (FILE *fout)
+{
+	int i, k, inp;
+
+
+	inp = 1;
+	for (i=0; i<num_atom_agl; i++)
+		for (k=0; k<num_atom[i]; k++)
+		{
+			fprintf (fout, "ATOM  %5i  %c%c  MOL %5i    %8.3f%8.3f%8.3f\n", inp, type[i][k][2], type[i][k][3], i+1, c[i][k][0], c[i][k][1], c[i][k][2]);
+
+			inp++;
+		}
+}
+
+
+
+void main(void)
+{
+	char name[128], coord_name[128], out_name[128], q[128];
+	int i, k, agl;
+	FILE *f;
+	FILE *inp;
+	FILE *coord;
+	FILE *out;
+
+	
+	f=fopen ("input_agl.dat", "r");
+	for (i=0; i<24; i++)
+		fscanf (f, "%c", &q[i]);
+	fscanf (f, "%s", &name);
+	for (i=0; i<19; i++)
+		fscanf (f, "%c", &q[i]);
+	fscanf (f, "%i", &agl);
+	for (i=0; i<10; i++)
+		fscanf (f, "%c", &q[i]);
+	for (i=0; i<3; i++)
+		fscanf (f, "%lf", &cell[i]);
+	fgets (q, 128, f);
+	for (i=0; i<25; i++)
+		fscanf (f, "%c", &q[i]);
+	fscanf (f, "%s", &out_name);	
+	fclose (f);
+
+	k = strlen (out_name);
+	out_name[k] = out_name[k-4];
+	out_name[k+1] = out_name[k-3];
+	out_name[k+2] = out_name[k-2];
+	out_name[k+3] = out_name[k-1];
+	out_name[k+4] = '\0';
+	inp=fopen (name, "r");
+	for (i=0; i<agl; i++)
+	{
+		fscanf (inp, "%s", &coord_name);
+		aglom (inp);
+
+
+		coord=fopen (coord_name, "r");
+		coord_data (coord);
+		fclose (coord);
+
+
+		trans();
+
+
+		out_name[k-4] = '_';
+		out_name[k-3] = conv (i+1, 3);
+		out_name[k-2] = conv (i+1, 2);
+		out_name[k-1] = conv (i+1, 1);
+		out=fopen (out_name, "w+");
+		output (out);
+		fclose (out);
+	}
+	fclose (inp);
+}
\ No newline at end of file
diff --git a/agl/input_agl.dat b/agl/input_agl.dat
new file mode 100755
index 0000000..7fb0185
--- /dev/null
+++ b/agl/input_agl.dat
@@ -0,0 +1,4 @@
+Имя файла с агломератом:	meth.txt
+Число агломератов:	2
+Размер ЭЯ:	24.42	24.40	24.49
+Имя файла с результатами:	out.pdb
\ No newline at end of file
diff --git a/agl/meth.txt b/agl/meth.txt
new file mode 100755
index 0000000..80ea604
--- /dev/null
+++ b/agl/meth.txt
@@ -0,0 +1,11 @@
+meth.001
+  3
+4       -   56   ( 2.87)
+56      -   4    ( 2.87)   153  ( 2.89)
+153     -   56   ( 2.89)
+meth.002
+    4
+3       -   13   ( 3.02)   192  ( 3.01)
+13      -   3    ( 3.02)
+192     -   3    ( 3.01)   24   ( 3.09)
+24      -   192  ( 3.09)
\ No newline at end of file
diff --git a/graph/graph.c b/graph/graph.c
new file mode 100755
index 0000000..2355fdb
--- /dev/null
+++ b/graph/graph.c
@@ -0,0 +1,180 @@
+#include <stdio.h>
+#include <stdlib.h>
+#include <ctype.h> 
+#include <math.h>
+
+
+
+int n, p[100];
+double sol_a[100], sol_b[100][100], a[100][100], b[100][100];
+
+
+
+void open()
+{
+	FILE *f;
+	int i, j;
+	char q[256];
+
+
+	f = fopen ("graph.txt", "r");
+	fscanf (f, "%i", &n);
+	for (i=0; i<n; i++)
+		for (j=0; j<n; j++)
+			fscanf (f, "%lf", &a[i][j]);
+	fgets (q, 256, f);
+	fgets (q, 256, f);
+	for (i=0; i<n; i++)
+		for (j=0; j<n; j++)
+			fscanf (f, "%lf", &b[i][j]);
+	fclose (f);
+}
+
+
+
+void equat(double c[100][100], int rang, int z)
+{
+	int i, j, k, imax;
+	double  max, res;
+
+
+	for (i=0; i<n; i++)
+		if (i == rang)
+			c[i][n] = 1;
+		else
+			c[i][n] = 0;
+
+
+	for(i=0; i<n; i++)
+	{
+		imax = 0;
+		max = 0;
+
+		for(j=i; j<n; j++)
+		{
+			if (fabs(c[j][i]) > max)
+			{
+				max = fabs(c[j][i]); 
+				imax = j;
+			}
+		}
+
+		for(j=0; j<=n; j++)
+		{
+			res = c[i][j];
+			c[i][j] = c[imax][j];
+			c[imax][j] = res;
+		}
+
+		for(j=0; j<n; j++)
+		{
+			if (j != i)
+			{
+				res = c[j][i] / c[i][i];
+				for(k=i; k<=n; k++)
+					c[j][k] = c[j][k] - (res * c[i][k]);
+			}
+		}
+	}
+
+	
+	for (i=0; i<n; i++)
+		switch (z)
+		{
+		case 0:
+			sol_a[i] = c[i][n] / c[i][i];
+			break;
+
+		case 1:
+			sol_b[i][rang] = c[i][n] / c[i][i];
+			break;
+		}
+}
+
+
+
+void iso()
+{
+	double work_a[100][100], work_b[100][100], bb[100][100];
+	int i, j, k, l;
+	double sum_a, sum_b;
+
+	
+	for (i=0; i<n; i++)
+		for (j=0; j<n; j++)
+		{
+			work_a[i][j] = a[i][j];
+			work_b[i][j] = b[i][j];
+		}
+
+
+	for (j=0; j<n; j++)
+	{	
+		work_a[j][j]++;
+		equat(work_a, j, 0);
+		
+
+		for (k=0; k<n; k++)
+		{
+			for (i=0; i<n; i++)
+				for (l=0; l<n; l++)
+					bb[i][l] = work_b[i][l];
+
+			bb[k][k]++;
+			equat(bb, k, 1);
+		}
+
+
+		for (k=0; k<n; k++)
+		{
+			sum_a = 0;
+			sum_b = 0;
+			for (i=0; i<n; i++)
+			{
+				sum_a += sol_a[i] * sol_a[i];
+				sum_b += sol_b[i][k] * sol_b[i][k];
+			}
+
+			if ((sum_a == sum_b) && (sol_a[j] == sol_b[k][k]))
+			{
+				for (i=0; i<j; i++)
+					if (p[i] == (k+1))
+						l = 1;
+
+				if (l != 1)
+				{
+					p[j] = k + 1;
+					work_b[k][k]++;
+				}
+			}
+		}
+	}
+}
+
+
+
+void main()
+{
+	int i, j;
+
+
+	open();
+	for (i=0; i<n; i++)
+		p[i] = 0;
+	iso();
+
+
+	for (i=0; i<n; i++)
+		printf ("%i\t", p[i]);
+
+	for (i=0; i<n; i++)
+		if (p[i] == 0)
+			j = 1;
+
+	if (j != 1)
+		printf ("\nGraths are isomorthic.\n");
+	else
+		printf ("\nGraths aren't isomorthic.\n");
+	
+	getch();
+}
diff --git a/graph/graph_exm1.txt b/graph/graph_exm1.txt
new file mode 100755
index 0000000..f14b30b
--- /dev/null
+++ b/graph/graph_exm1.txt
@@ -0,0 +1,8 @@
+3
+0	1	0
+1	0	1
+0	1	0
+
+0	1	1
+1	0	1
+1	1	0
\ No newline at end of file
diff --git a/graph/graph_exm2.txt b/graph/graph_exm2.txt
new file mode 100755
index 0000000..97c07be
--- /dev/null
+++ b/graph/graph_exm2.txt
@@ -0,0 +1,12 @@
+5
+0	1	0	1	1
+1	0	1	0	1
+0	1	0	1	0
+1	0	1	0	0
+1	1	0	0	0
+
+0	1	0	0	1
+1	0	1	1	0
+0	1	0	1	0
+0	1	1	0	1
+1	0	0	1	0
\ No newline at end of file
diff --git a/stat/STAT_GEN.c b/stat/STAT_GEN.c
new file mode 100755
index 0000000..5c78ae9
--- /dev/null
+++ b/stat/STAT_GEN.c
@@ -0,0 +1,1165 @@
+#include <stdio.h>
+#include <stdlib.h>
+#include <conio.h>
+#include <ctype.h> 
+#include <math.h>
+#include <string.h>
+
+
+
+int type_int, mol_atom_arr[2], num_agl_atom, step, mol[1000], label[8000], agl_all[350], all_bond_stat[500];
+int num_mol, num_mol_ext, label_mol[8000][6][2], bond_array[1000][1000], cycle, linear;
+double cell_param[3], bond_param[2], a[480000][3][2];
+char name[128];
+
+
+
+char conv(int fnumb, int dig_pos)
+{
+	int s, d, e;
+	char digit[10];
+
+
+	digit[0] = '0';
+	digit[1] = '1';
+	digit[2] = '2';
+	digit[3] = '3';
+	digit[4] = '4';
+	digit[5] = '5';
+	digit[6] = '6';
+	digit[7] = '7';
+	digit[8] = '8';
+	digit[9] = '9';
+
+	if (fnumb >= 100) 
+		s = (fnumb - fmod(fnumb, 100)) / 100;
+	else 
+		s = 0;
+	if (fnumb - s*100 >= 10) 
+		d = (fnumb - s*100 - fmod(fnumb - s*100, 10))/10;
+	else 
+		d = 0;
+	e = fnumb - s*100 - d*10;
+
+	if (dig_pos == 1) return digit[e];
+	if (dig_pos == 2) return digit[d];
+	if (dig_pos == 3) return digit[s];
+	else return digit[0];
+}
+
+
+
+void input_data(FILE *fs)
+{
+	char q[64];
+	int i, j, k, l, m, n, inp[2], o;
+	int atoms, number, atom_t, molecule, numb[2];
+	double x, y, z; 
+
+
+	l = 0;
+	numb[0] = 0;
+	numb[1] = 0;
+	for (i=0; i<8000; i++)
+		for (j=0; j<6; j++)
+			for (k=0; k<type_int; k++)
+				label_mol[i][j][k] = 10000;
+
+
+	fscanf (fs, "%i", &atoms);
+	for (i=0; i<atoms; i++)
+	{
+		fscanf (fs, "%i", &number);
+		for (j=0; j<4; j++) 
+			fscanf (fs, "%c", &q[j]);
+		fscanf (fs, "%lf", &x);
+		fscanf (fs, "%lf", &y);
+		fscanf (fs, "%lf", &z);
+		fscanf (fs, "%i", &atom_t);
+		fscanf (fs, "%i", &molecule);
+		fgets (q, 64, fs);
+
+		for (j=0; j<type_int; j++)
+			if (atom_t == mol_atom_arr[j])
+			{
+				a[numb[j]][0][j] = x;
+				a[numb[j]][1][j] = y;
+				a[numb[j]][2][j] = z;	
+				if ((molecule != mol[l]) && (label_mol[0][0][j] != 10000))
+					l++;
+				mol[l] = molecule;
+				label[l] = l;
+				k = 0;
+				while (label_mol[l][k][j] != 10000)
+					k++;
+				label_mol[l][k][j] = numb[j];
+				numb[j]++;
+			}
+	}
+	
+
+	num_mol = l + 1;
+	num_mol_ext = num_mol;
+	inp[0] = numb[0];
+	inp[1] = numb[1];
+
+	for (i=0; i<num_mol; i++)
+	{
+		for (j=0; j<3; j++)
+		{
+			if (a[label_mol[i][0][0]][j][0] > 0)
+			{
+				for (k=0; k<type_int; k++)
+				{
+					l = 0;
+					while (label_mol[i][l][k] != 10000)
+					{
+						for (m=0; m<3; m++)
+							if (m == j)
+								a[inp[k]][m][k] = a[label_mol[i][l][k]][m][k] - cell_param[m];
+							else
+								a[inp[k]][m][k] = a[label_mol[i][l][k]][m][k];
+
+						o = 0;
+						while (label_mol[num_mol_ext][o][k] != 10000)
+							o++;
+						label_mol[num_mol_ext][o][k] = inp[k];
+						inp[k]++;
+
+						l++;
+					}
+				}
+				label[num_mol_ext] = label[i];
+				num_mol_ext++;
+			}
+
+			if (a[label_mol[i][0][0]][j][0] < 0)
+			{
+				for (k=0; k<type_int; k++)
+				{
+					l = 0;
+					while (label_mol[i][l][k] != 10000)
+					{
+						for (m=0; m<3; m++)
+							if (m == j)
+								a[inp[k]][m][k] = a[label_mol[i][l][k]][m][k] + cell_param[m];
+							else
+								a[inp[k]][m][k] = a[label_mol[i][l][k]][m][k];
+
+						o = 0;
+						while (label_mol[num_mol_ext][o][k] != 10000)
+							o++;
+						label_mol[num_mol_ext][o][k] = inp[k];
+						inp[k]++;
+
+						l++;
+					}
+				}
+				label[num_mol_ext] = label[i];
+				num_mol_ext++;
+			}
+		}
+
+
+		for (j=0; j<3; j++)
+		{
+			for (k=j+1; k<3; k++)
+			{
+				if ((a[label_mol[i][0][0]][j][0] > 0) && (a[label_mol[i][0][0]][k][0] > 0))
+				{
+					for (l=0; l<type_int; l++)
+					{
+						m = 0;
+						while (label_mol[i][m][l] != 10000)
+						{
+							for (n=0; n<3; n++)
+							{
+								if (n == j)
+									a[inp[l]][n][l] = a[label_mol[i][m][l]][n][l] - cell_param[n];
+								if (n == k)
+									a[inp[l]][n][l] = a[label_mol[i][m][l]][n][l] - cell_param[n];
+								if ((n != j) && (n != k))
+									a[inp[l]][n][l] = a[label_mol[i][m][l]][n][l];
+							}
+							o = 0;
+							while (label_mol[num_mol_ext][o][l] != 10000)
+								o++;
+							label_mol[num_mol_ext][o][l] = inp[l];
+							inp[l]++;
+
+							m++;
+						}
+					}
+					label[num_mol_ext] = label[i];
+					num_mol_ext++;
+				}
+
+				if ((a[label_mol[i][0][0]][j][0] < 0) && (a[label_mol[i][0][0]][k][0] < 0))
+				{
+					for (l=0; l<type_int; l++)
+					{
+						m = 0;
+						while (label_mol[i][m][l] != 10000)
+						{
+							for (n=0; n<3; n++)
+							{
+								if (n == j)
+									a[inp[l]][n][l] = a[label_mol[i][m][l]][n][l] + cell_param[n];
+								if (n == k)
+									a[inp[l]][n][l] = a[label_mol[i][m][l]][n][l] + cell_param[n];
+								if ((n != j) && (n != k))
+									a[inp[l]][n][l] = a[label_mol[i][m][l]][n][l];
+							}
+							o = 0;
+							while (label_mol[num_mol_ext][o][l] != 10000)
+								o++;
+							label_mol[num_mol_ext][o][l] = inp[l];
+							inp[l]++;
+
+							m++;
+						}
+					}
+					label[num_mol_ext] = label[i];
+					num_mol_ext++;
+				}
+			}
+
+			for (k=0; k<3; k++)
+				if ((a[label_mol[i][0][0]][j][0] < 0) && (a[label_mol[i][0][0]][k][0] > 0))
+				{
+					for (l=0; l<type_int; l++)
+					{
+						m = 0;
+						while (label_mol[i][m][l] != 10000)
+						{
+							for (n=0; n<3; n++)
+							{
+								if (n == j)
+									a[inp[l]][n][l] = a[label_mol[i][m][l]][n][l] + cell_param[n];
+								if (n == k)
+									a[inp[l]][n][l] = a[label_mol[i][m][l]][n][l] - cell_param[n];
+								if ((n != j) && (n != k))
+									a[inp[l]][n][l] = a[label_mol[i][m][l]][n][l];
+							}
+							o = 0;
+							while (label_mol[num_mol_ext][o][l] != 10000)
+								o++;
+							label_mol[num_mol_ext][o][l] = inp[l];
+							inp[l]++;
+
+							m++;
+						}
+					}
+					label[num_mol_ext] = label[i];
+					num_mol_ext++;
+				}
+
+		}
+
+
+		if ((a[label_mol[i][0][0]][0][0] > 0) && (a[label_mol[i][0][0]][1][0] > 0) && (a[label_mol[i][0][0]][2][0] > 0))
+		{
+			for (j=0; j<type_int; j++)
+			{
+				k = 0;
+				while (label_mol[i][k][j] != 10000)
+				{
+					a[inp[j]][0][j] = a[label_mol[i][k][j]][0][j] - cell_param[0];
+					a[inp[j]][1][j] = a[label_mol[i][k][j]][1][j] - cell_param[1];
+					a[inp[j]][2][j] = a[label_mol[i][k][j]][2][j] - cell_param[2];
+
+					o = 0;
+					while (label_mol[num_mol_ext][o][j] != 10000)
+						o++;
+					label_mol[num_mol_ext][o][j] = inp[j];
+					inp[j]++;
+
+					k++;
+				}
+			}
+			label[num_mol_ext] = label[i];
+			num_mol_ext++;
+		}
+
+		if ((a[label_mol[i][0][0]][0][0] > 0) && (a[label_mol[i][0][0]][1][0] > 0) && (a[label_mol[i][0][0]][2][0] < 0))
+		{
+			for (j=0; j<type_int; j++)
+			{
+				k = 0;
+				while (label_mol[i][k][j] != 10000)
+				{
+					a[inp[j]][0][j] = a[label_mol[i][k][j]][0][j] - cell_param[0];
+					a[inp[j]][1][j] = a[label_mol[i][k][j]][1][j] - cell_param[1];
+					a[inp[j]][2][j] = a[label_mol[i][k][j]][2][j] + cell_param[2];
+
+					o = 0;
+					while (label_mol[num_mol_ext][o][j] != 10000)
+						o++;
+					label_mol[num_mol_ext][o][j] = inp[j];
+					inp[j]++;
+
+					k++;
+				}
+			}
+			label[num_mol_ext] = label[i];
+			num_mol_ext++;
+		}
+
+		if ((a[label_mol[i][0][0]][0][0] > 0) && (a[label_mol[i][0][0]][1][0] < 0) && (a[label_mol[i][0][0]][2][0] > 0))
+		{
+			for (j=0; j<type_int; j++)
+			{
+				k = 0;
+				while (label_mol[i][k][j] != 10000)
+				{
+					a[inp[j]][0][j] = a[label_mol[i][k][j]][0][j] - cell_param[0];
+					a[inp[j]][1][j] = a[label_mol[i][k][j]][1][j] + cell_param[1];
+					a[inp[j]][2][j] = a[label_mol[i][k][j]][2][j] - cell_param[2];
+
+					o = 0;
+					while (label_mol[num_mol_ext][o][j] != 10000)
+						o++;
+					label_mol[num_mol_ext][o][j] = inp[j];
+					inp[j]++;
+
+					k++;
+				}
+			}
+			label[num_mol_ext] = label[i];
+			num_mol_ext++;
+		}
+
+		if ((a[label_mol[i][0][0]][0][0] < 0) && (a[label_mol[i][0][0]][1][0] > 0) && (a[label_mol[i][0][0]][2][0] > 0))
+		{
+			for (j=0; j<type_int; j++)
+			{
+				k = 0;
+				while (label_mol[i][k][j] != 10000)
+				{
+					a[inp[j]][0][j] = a[label_mol[i][k][j]][0][j] + cell_param[0];
+					a[inp[j]][1][j] = a[label_mol[i][k][j]][1][j] - cell_param[1];
+					a[inp[j]][2][j] = a[label_mol[i][k][j]][2][j] - cell_param[2];
+
+					o = 0;
+					while (label_mol[num_mol_ext][o][j] != 10000)
+						o++;
+					label_mol[num_mol_ext][o][j] = inp[j];
+					inp[j]++;
+
+					k++;
+				}
+			}
+			label[num_mol_ext] = label[i];
+			num_mol_ext++;
+		}
+
+		if ((a[label_mol[i][0][0]][0][0] < 0) && (a[label_mol[i][0][0]][1][0] < 0) && (a[label_mol[i][0][0]][2][0] > 0))
+		{
+			for (j=0; j<type_int; j++)
+			{
+				k = 0;
+				while (label_mol[i][k][j] != 10000)
+				{
+					a[inp[j]][0][j] = a[label_mol[i][k][j]][0][j] + cell_param[0];
+					a[inp[j]][1][j] = a[label_mol[i][k][j]][1][j] + cell_param[1];
+					a[inp[j]][2][j] = a[label_mol[i][k][j]][2][j] - cell_param[2];
+
+					o = 0;
+					while (label_mol[num_mol_ext][o][j] != 10000)
+						o++;
+					label_mol[num_mol_ext][o][j] = inp[j];
+					inp[j]++;
+
+					k++;
+				}
+			}
+			label[num_mol_ext] = label[i];
+			num_mol_ext++;
+		}
+
+		if ((a[label_mol[i][0][0]][0][0] < 0) && (a[label_mol[i][0][0]][1][0] > 0) && (a[label_mol[i][0][0]][2][0] < 0))
+		{
+			for (j=0; j<type_int; j++)
+			{
+				k = 0;
+				while (label_mol[i][k][j] != 10000)
+				{
+					a[inp[j]][0][j] = a[label_mol[i][k][j]][0][j] + cell_param[0];
+					a[inp[j]][1][j] = a[label_mol[i][k][j]][1][j] - cell_param[1];
+					a[inp[j]][2][j] = a[label_mol[i][k][j]][2][j] + cell_param[2];
+
+					o = 0;
+					while (label_mol[num_mol_ext][o][j] != 10000)
+						o++;
+					label_mol[num_mol_ext][o][j] = inp[j];
+					inp[j]++;
+
+					k++;
+				}
+			}
+			label[num_mol_ext] = label[i];
+			num_mol_ext++;
+		}
+
+		if ((a[label_mol[i][0][0]][0][0] > 0) && (a[label_mol[i][0][0]][1][0] < 0) && (a[label_mol[i][0][0]][2][0] < 0))
+		{
+			for (j=0; j<type_int; j++)
+			{
+				k = 0;
+				while (label_mol[i][k][j] != 10000)
+				{
+					a[inp[j]][0][j] = a[label_mol[i][k][j]][0][j] - cell_param[0];
+					a[inp[j]][1][j] = a[label_mol[i][k][j]][1][j] + cell_param[1];
+					a[inp[j]][2][j] = a[label_mol[i][k][j]][2][j] + cell_param[2];
+
+					o = 0;
+					while (label_mol[num_mol_ext][o][j] != 10000)
+						o++;
+					label_mol[num_mol_ext][o][j] = inp[j];
+					inp[j]++;
+
+					k++;
+				}
+			}
+			label[num_mol_ext] = label[i];
+			num_mol_ext++;
+		}
+
+		if ((a[label_mol[i][0][0]][0][0] < 0) && (a[label_mol[i][0][0]][1][0] < 0) && (a[label_mol[i][0][0]][2][0] < 0))
+		{
+			for (j=0; j<type_int; j++)
+			{
+				k = 0;
+				while (label_mol[i][k][j] != 10000)
+				{
+					a[inp[j]][0][j] = a[label_mol[i][k][j]][0][j] + cell_param[0];
+					a[inp[j]][1][j] = a[label_mol[i][k][j]][1][j] + cell_param[1];
+					a[inp[j]][2][j] = a[label_mol[i][k][j]][2][j] + cell_param[2];
+
+					o = 0;
+					while (label_mol[num_mol_ext][o][j] != 10000)
+						o++;
+					label_mol[num_mol_ext][o][j] = inp[j];
+					inp[j]++;
+
+					k++;
+				}
+			}
+			label[num_mol_ext] = label[i];
+			num_mol_ext++;
+		}
+	}
+}
+
+
+
+void stat(FILE *fo, int chs)
+{
+	int i, j, h, k, l, p, x, y;
+	int num_bond[1000], bond[1000][20], bin[1000], label_bond[650][350], agl[350], label_num[650];
+	double leng, min, min00;
+	char q[3];
+
+
+	for (i=0; i<650; i++)
+	{
+		for (j=0; j<350; j++)
+			label_bond[i][j] = 0;
+		label_num[i] = 0;
+	}
+	for (i=0; i<350; i++)						
+		agl[i] = 0;
+	for (i=0; i<1000; i++)
+	{
+		for (j=0; j<20; j++)
+			bond[i][j] = 0;
+		num_bond[i] = 0;
+	}
+
+
+	fprintf (fo, "\nFILE:     %s\n", name);
+	switch (type_int)
+	{
+	case 1:
+		for (i=0; i<num_mol_ext; i++)
+			for (j=i+1; j<num_mol_ext; j++)
+			{
+				min = sqrt ((a[label_mol[i][0][0]][0][0]-a[label_mol[j][0][0]][0][0])*(a[label_mol[i][0][0]][0][0]-a[label_mol[j][0][0]][0][0]) + (a[label_mol[i][0][0]][1][0]-a[label_mol[j][0][0]][1][0])*(a[label_mol[i][0][0]][1][0]-a[label_mol[j][0][0]][1][0]) + (a[label_mol[i][0][0]][2][0]-a[label_mol[j][0][0]][2][0])*(a[label_mol[i][0][0]][2][0]-a[label_mol[j][0][0]][2][0]));
+				h = 0;
+				while (label_mol[i][h][0] != 10000)
+				{
+					k = 0;
+					while (label_mol[j][k][0] != 10000)
+					{
+						leng = sqrt ((a[label_mol[i][h][0]][0][0]-a[label_mol[j][k][0]][0][0])*(a[label_mol[i][h][0]][0][0]-a[label_mol[j][k][0]][0][0]) + (a[label_mol[i][h][0]][1][0]-a[label_mol[j][k][0]][1][0])*(a[label_mol[i][h][0]][1][0]-a[label_mol[j][k][0]][1][0]) + (a[label_mol[i][h][0]][2][0]-a[label_mol[j][k][0]][2][0])*(a[label_mol[i][h][0]][2][0]-a[label_mol[j][k][0]][2][0]));
+						if (leng < min)
+							min = leng;
+						k++;
+					}
+					h++;
+				}
+
+				if (min < bond_param[0])
+				{
+					k = 1;
+					for (l=0; l<num_bond[label[i]]; l++)
+						if (bond[label[i]][l] == label[j])
+							k = 0;
+
+					if (k == 1)
+					{
+						bond[label[i]][num_bond[label[i]]] = label[j];
+						num_bond[label[i]]++;
+						bond[label[j]][num_bond[label[j]]] = label[i];
+						num_bond[label[j]]++;
+
+						if (chs > 0)
+						{
+							bond_array[label[i]][label[j]] = (100*min - fmod(100*min, 1));
+							bond_array[label[j]][label[i]] = (100*min - fmod(100*min, 1));
+						}
+					}
+				}
+			}
+	break;
+	
+	case 2:
+		for (i=0; i<num_mol_ext; i++)
+			for (j=i+1; j<num_mol_ext; j++)
+			{
+				min = sqrt ((a[label_mol[i][0][0]][0][0]-a[label_mol[j][0][0]][0][0])*(a[label_mol[i][0][0]][0][0]-a[label_mol[j][0][0]][0][0]) + (a[label_mol[i][0][0]][1][0]-a[label_mol[j][0][0]][1][0])*(a[label_mol[i][0][0]][1][0]-a[label_mol[j][0][0]][1][0]) + (a[label_mol[i][0][0]][2][0]-a[label_mol[j][0][0]][2][0])*(a[label_mol[i][0][0]][2][0]-a[label_mol[j][0][0]][2][0]));
+				h = 0;
+				while (label_mol[i][h][0] != 10000)
+				{
+					k = 0;
+					while (label_mol[j][k][0] != 10000)
+					{
+						leng = sqrt ((a[label_mol[i][h][0]][0][0]-a[label_mol[j][k][0]][0][0])*(a[label_mol[i][h][0]][0][0]-a[label_mol[j][k][0]][0][0]) + (a[label_mol[i][h][0]][1][0]-a[label_mol[j][k][0]][1][0])*(a[label_mol[i][h][0]][1][0]-a[label_mol[j][k][0]][1][0]) + (a[label_mol[i][h][0]][2][0]-a[label_mol[j][k][0]][2][0])*(a[label_mol[i][h][0]][2][0]-a[label_mol[j][k][0]][2][0]));
+						if (leng < min)
+							min = leng;
+						k++;
+					}
+					h++;
+				}
+
+				if (min < bond_param[0])
+				{
+					min00 = min;
+					min = sqrt ((a[label_mol[i][0][0]][0][0]-a[label_mol[j][0][1]][0][1])*(a[label_mol[i][0][0]][0][0]-a[label_mol[j][0][1]][0][1]) + (a[label_mol[i][0][0]][1][0]-a[label_mol[j][0][1]][1][1])*(a[label_mol[i][0][0]][1][0]-a[label_mol[j][0][1]][1][1]) + (a[label_mol[i][0][0]][2][0]-a[label_mol[j][0][1]][2][1])*(a[label_mol[i][0][0]][2][0]-a[label_mol[j][0][1]][2][1]));
+					h = 0;
+					while (label_mol[i][h][0] != 10000)
+					{
+						k = 0;
+						while (label_mol[j][k][1] != 10000)
+						{
+							leng = sqrt ((a[label_mol[i][h][0]][0][0]-a[label_mol[j][k][1]][0][1])*(a[label_mol[i][h][0]][0][0]-a[label_mol[j][k][1]][0][1]) + (a[label_mol[i][h][0]][1][0]-a[label_mol[j][k][1]][1][1])*(a[label_mol[i][h][0]][1][0]-a[label_mol[j][k][1]][1][1]) + (a[label_mol[i][h][0]][2][0]-a[label_mol[j][k][1]][2][1])*(a[label_mol[i][h][0]][2][0]-a[label_mol[j][k][1]][2][1]));
+							if (leng < min)
+								min = leng;
+							k++;
+						}
+						h++;
+					}
+
+					if (min < bond_param[1])
+					{
+						k = 1;
+						for (l=0; l<num_bond[label[i]]; l++)
+							if (bond[label[i]][l] == label[j])
+								k = 0;
+
+						if (k == 1)
+						{
+							bond[label[i]][num_bond[label[i]]] = label[j];
+							num_bond[label[i]]++;
+							bond[label[j]][num_bond[label[j]]] = label[i];
+							num_bond[label[j]]++;
+
+							if (chs > 0)
+							{
+								bond_array[label[i]][label[j]] = (100*min00 - fmod(100*min00, 1));
+								bond_array[label[j]][label[i]] = (100*min00 - fmod(100*min00, 1));
+							}
+						}
+					}
+					else
+					{
+						min = sqrt ((a[label_mol[i][0][1]][0][1]-a[label_mol[j][0][0]][0][0])*(a[label_mol[i][0][1]][0][1]-a[label_mol[j][0][0]][0][0]) + (a[label_mol[i][0][1]][1][1]-a[label_mol[j][0][0]][1][0])*(a[label_mol[i][0][1]][1][1]-a[label_mol[j][0][0]][1][0]) + (a[label_mol[i][0][1]][2][1]-a[label_mol[j][0][0]][2][0])*(a[label_mol[i][0][1]][2][1]-a[label_mol[j][0][0]][2][0]));
+						h = 0;
+						while (label_mol[i][h][1] != 10000)
+						{
+							k = 0;
+							while (label_mol[j][k][0] != 10000)
+							{
+								leng = sqrt ((a[label_mol[i][h][1]][0][1]-a[label_mol[j][k][0]][0][0])*(a[label_mol[i][h][1]][0][1]-a[label_mol[j][k][0]][0][0]) + (a[label_mol[i][h][1]][1][1]-a[label_mol[j][k][0]][1][0])*(a[label_mol[i][h][1]][1][1]-a[label_mol[j][k][0]][1][0]) + (a[label_mol[i][h][1]][2][1]-a[label_mol[j][k][0]][2][0])*(a[label_mol[i][h][1]][2][1]-a[label_mol[j][k][0]][2][0]));
+								if (leng < min)
+									min = leng;
+								k++;
+							}
+							h++;
+						}
+
+						if (min < bond_param[1])
+						{
+							k = 1;
+							for (l=0; l<num_bond[label[i]]; l++)
+								if (bond[label[i]][l] == label[j])
+									k = 0;
+
+							if (k == 1)
+							{
+								bond[label[i]][num_bond[label[i]]] = label[j];
+								num_bond[label[i]]++;
+								bond[label[j]][num_bond[label[j]]] = label[i];
+								num_bond[label[j]]++;
+
+								if (chs > 0)
+								{
+									bond_array[label[i]][label[j]] = (100*min00 - fmod(100*min00, 1));
+									bond_array[label[j]][label[i]] = (100*min00 - fmod(100*min00, 1));
+								}
+							}
+						}
+					}
+				}
+			}
+	break;
+	}
+
+
+	p = num_mol;
+	
+	for (i=0; i<num_mol; i++)
+		bin[i] = 1;
+
+	for (i=0; i<num_mol; i++)
+		if (num_bond[i] == 0)
+		{
+			bin[i] = 0;
+			agl[0]++;
+			p--;
+		}
+
+
+	y = 0;
+	while (p > 0)
+	{
+		x = 0;
+		k = 0;
+		while ((bin[x] == 0) && (x<num_mol))
+		{
+			x++;
+			k = 1;
+		}
+		if ((bin[0] == 1) && (x == 0))
+			k = 1;
+		
+
+		if (k == 1)
+			for (i=0; i<y; i++)
+				if (k == 1)
+					for (j=0; j<label_num[i]; j++)
+						if (k == 1)
+							for (l=0; l<num_bond[x]; l++)
+								if ((label[label_bond[i][j]] == label[bond[x][l]]) && (k == 1))
+								{
+									label_bond[i][label_num[i]] = x;
+									label_num[i]++;
+									bin[x] = 0;
+									p--;
+									k = 0;
+								}
+
+
+		if (k == 1)
+		{
+			label_num[y] = 1;
+			label_bond[y][0] = x;
+			bin[x] = 0;
+			p--;
+
+			for (i=0; i<label_num[y]; i++)
+				for (j=0; j<num_bond[label_bond[y][i]]; j++)
+					if (bin[bond[label_bond[y][i]][j]] == 1)
+					{
+						label_bond[y][label_num[y]] = bond[label_bond[y][i]][j];
+						label_num[y]++;
+						bin[bond[label_bond[y][i]][j]] = 0;
+						p--;
+					}
+
+			y++;
+		}
+	}
+
+
+	i = 0;
+	while ((label_num[i] != 0) && (i < 650))
+	{
+		agl[label_num[i]-1]++;
+
+		i++;
+	}
+
+
+	fprintf (fo, "STATISTICS:\n");
+	for (i=0; i<350; i++)
+		if (agl[i] != 0)
+		{
+			fprintf (fo, "%3i   -   ", i+1);
+			fprintf (fo, "%4i\n", agl[i]);
+		}
+	fprintf (fo, "______________________________\n");
+
+
+	for (i=0; i<350; i++)
+		agl_all[i] += agl[i];
+
+
+	i = 0;
+	while ((label_num[i] != 0) && (i < 650))
+	{
+		fprintf (fo, "    %i", label_num[i]);
+
+		if (chs == 2)
+		{
+			k = 0;
+			for (j=0; j<label_num[i]; j++)
+				k += num_bond[label_bond[i][j]] - 1;
+			if (k == (label_num[i]-2))
+			{
+				fprintf (fo, "\tlinear\n");
+				linear++;
+			}
+			else
+			{
+				l = k - label_num[i];
+				l = l / 2;
+				fprintf (fo, "\tcycle (%i)\n", l+1);
+				cycle++;
+			}
+
+		}
+		else
+			fprintf (fo, "\n");
+
+		for (j=0; j<label_num[i]; j++)
+		{
+			fprintf (fo, "%-5i   -", mol[label_bond[i][j]]);
+			for (k=0; k<num_bond[label_bond[i][j]]; k++)
+			{
+				fprintf (fo, "   %-5i", mol[bond[label_bond[i][j]][k]]);
+
+				if (chs > 0)
+				{
+					l = bond_array[label_bond[i][j]][bond[label_bond[i][j]][k]];
+					all_bond_stat[l-1]++;
+					q[0] = conv (l, 1);
+					q[1] = conv (l, 2);
+					q[2] = conv (l, 3);
+					fprintf (fo, "( %c.%c%c)", q[2], q[1], q[0]);
+				}
+			}
+			fprintf (fo, "\n");
+		}
+
+		
+		i++;
+	}
+
+	fprintf (fo, "____________________________________________________________\n");
+}
+
+
+
+void all_stat(FILE *fo, int chs)
+{
+	int i;
+	double k, l, t[2];
+	char q[3];
+
+
+	fprintf (fo, "\nSUMMARY STATISTIC:\n");
+
+
+	for (i=0; i<250; i++)
+		if (agl_all[i] != 0)
+		{
+			t[0] = agl_all[i];
+			t[1] = step;
+			k = t[0] / t[1];
+			t[1] = t[1] * num_mol;
+			l = t[0] / t[1] * (i+1);
+			fprintf (fo, "%3i   -   %7i   %7.2f   %8.5f\n", i+1, agl_all[i], k, l);
+		}
+
+
+	if (chs > 0)
+	{
+		fprintf (fo, "____________________\n");
+
+		k = 0;
+		for (i=0; i<500; i++)
+			k += all_bond_stat[i];
+
+		for (i=0; i<500; i++)
+			if (all_bond_stat[i] != 0)
+			{
+				q[2] = conv(i+1, 3);
+				q[1] = conv(i+1, 2);
+				q[0] = conv(i+1, 1);
+				t[0] = i + 1;
+				t[1] = t[0] / (bond_param[0] * 100);
+				t[0] = all_bond_stat[i];
+				t[0] = t[0] / k;
+				fprintf (fo, "%c.%c%c (%7.4f)   -   %4i   %7.5f\n", q[2], q[1], q[0], t[1], all_bond_stat[i], t[0]);
+			}
+
+
+		if (chs == 2)
+		{
+			i = linear + cycle;
+			t[0] = i;
+			t[1] = linear;
+			t[1] = t[1] / t[0];
+			fprintf (fo, "____________________\n");
+			fprintf (fo, "Linear molecules   -   %5i (%8.5f)\n", linear, t[1]);
+			t[1] = cycle;
+			t[1] = t[1] / t[0];
+			fprintf (fo, "Cycle molecules    -   %5i (%8.5f)\n", cycle, t[1]);
+		}
+	}
+}
+
+
+
+void agl_stat (FILE *fo)
+{
+	int i, j, h, k, l, molecule;
+	int num_bond[1000], bond[1000][20], bin[1000], label_bond[350], label_num;
+	double leng, min, min00;
+	char q[3];
+
+
+	for (i=0; i<num_mol; i++)
+		if (mol[i] == num_agl_atom)
+			molecule = i;
+
+
+	for (j=0; j<350; j++)
+	{
+		label_bond[j] = 0;
+	}
+	label_num = 0;
+
+	for (i=0; i<1000; i++)
+	{
+		for (j=0; j<20; j++)
+		{
+			bond[i][j] = 0;
+		}
+		num_bond[i] = 0;
+	}
+
+
+	switch (type_int)
+	{
+	case 1:
+		for (i=0; i<num_mol_ext; i++)
+			for (j=i+1; j<num_mol_ext; j++)
+			{
+				min = sqrt ((a[label_mol[i][0][0]][0][0]-a[label_mol[j][0][0]][0][0])*(a[label_mol[i][0][0]][0][0]-a[label_mol[j][0][0]][0][0]) + (a[label_mol[i][0][0]][1][0]-a[label_mol[j][0][0]][1][0])*(a[label_mol[i][0][0]][1][0]-a[label_mol[j][0][0]][1][0]) + (a[label_mol[i][0][0]][2][0]-a[label_mol[j][0][0]][2][0])*(a[label_mol[i][0][0]][2][0]-a[label_mol[j][0][0]][2][0]));
+				h = 0;
+				while (label_mol[label[i]][h][0] != 10000)
+				{
+					k = 0;
+					while (label_mol[label[j]][k][0] != 10000)
+					{
+						leng = sqrt ((a[label_mol[i][h][0]][0][0]-a[label_mol[j][k][0]][0][0])*(a[label_mol[i][h][0]][0][0]-a[label_mol[j][k][0]][0][0]) + (a[label_mol[i][h][0]][1][0]-a[label_mol[j][k][0]][1][0])*(a[label_mol[i][h][0]][1][0]-a[label_mol[j][k][0]][1][0]) + (a[label_mol[i][h][0]][2][0]-a[label_mol[j][k][0]][2][0])*(a[label_mol[i][h][0]][2][0]-a[label_mol[j][k][0]][2][0]));
+						if (leng < min)
+							min = leng;
+						k++;
+					}
+					h++;
+				}
+
+				if (min < bond_param[0])
+				{
+					k = 1;
+					for (l=0; l<num_bond[label[i]]; l++)
+						if (bond[label[i]][l] == label[j])
+							k = 0;
+					if ((num_bond[label[i]] == 0) && (i>(num_mol-1)))
+						k = 0;
+
+					if (k == 1)
+					{
+						bond[label[i]][num_bond[label[i]]] = label[j];
+						num_bond[label[i]]++;
+						bond[label[j]][num_bond[label[j]]] = label[i];
+						num_bond[label[j]]++;
+
+						bond_array[label[i]][label[j]] = (100*min - fmod(100*min, 1));
+						bond_array[label[j]][label[i]] = (100*min - fmod(100*min, 1));
+					}
+				}
+			}
+	break;
+	
+	case 2:
+		for (i=0; i<num_mol_ext; i++)
+			for (j=i+1; j<num_mol_ext; j++)
+			{
+				min = sqrt ((a[label_mol[i][0][0]][0][0]-a[label_mol[j][0][0]][0][0])*(a[label_mol[i][0][0]][0][0]-a[label_mol[j][0][0]][0][0]) + (a[label_mol[i][0][0]][1][0]-a[label_mol[j][0][0]][1][0])*(a[label_mol[i][0][0]][1][0]-a[label_mol[j][0][0]][1][0]) + (a[label_mol[i][0][0]][2][0]-a[label_mol[j][0][0]][2][0])*(a[label_mol[i][0][0]][2][0]-a[label_mol[j][0][0]][2][0]));
+				h = 0;
+				while (label_mol[label[i]][h][0] != 10000)
+				{
+					k = 0;
+					while (label_mol[label[j]][k][0] != 10000)
+					{
+						leng = sqrt ((a[label_mol[i][h][0]][0][0]-a[label_mol[j][k][0]][0][0])*(a[label_mol[i][h][0]][0][0]-a[label_mol[j][k][0]][0][0]) + (a[label_mol[i][h][0]][1][0]-a[label_mol[j][k][0]][1][0])*(a[label_mol[i][h][0]][1][0]-a[label_mol[j][k][0]][1][0]) + (a[label_mol[i][h][0]][2][0]-a[label_mol[j][k][0]][2][0])*(a[label_mol[i][h][0]][2][0]-a[label_mol[j][k][0]][2][0]));
+						if (leng < min)
+							min = leng;
+						k++;
+					}
+					h++;
+				}
+
+				if (min < bond_param[0])
+				{
+					min00 = min;
+					min = sqrt ((a[label_mol[i][0][0]][0][0]-a[label_mol[j][0][1]][0][1])*(a[label_mol[i][0][0]][0][0]-a[label_mol[j][0][1]][0][1]) + (a[label_mol[i][0][0]][1][0]-a[label_mol[j][0][1]][1][1])*(a[label_mol[i][0][0]][1][0]-a[label_mol[j][0][1]][1][1]) + (a[label_mol[i][0][0]][2][0]-a[label_mol[j][0][1]][2][1])*(a[label_mol[i][0][0]][2][0]-a[label_mol[j][0][1]][2][1]));
+					h = 0;
+					while (label_mol[label[i]][h][0] != 10000)
+					{
+						k = 0;
+						while (label_mol[label[j]][k][1] != 10000)
+						{
+							leng = sqrt ((a[label_mol[i][h][0]][0][0]-a[label_mol[j][k][1]][0][1])*(a[label_mol[i][h][0]][0][0]-a[label_mol[j][k][1]][0][1]) + (a[label_mol[i][h][0]][1][0]-a[label_mol[j][k][1]][1][1])*(a[label_mol[i][h][0]][1][0]-a[label_mol[j][k][1]][1][1]) + (a[label_mol[i][h][0]][2][0]-a[label_mol[j][k][1]][2][1])*(a[label_mol[i][h][0]][2][0]-a[label_mol[j][k][1]][2][1]));
+							if (leng < min)
+								min = leng;
+							k++;
+						}
+						h++;
+					}
+
+					if (min < bond_param[1])
+					{
+						k = 1;
+						for (l=0; l<num_bond[label[i]]; l++)
+							if (bond[label[i]][l] == label[j])
+								k = 0;
+						if ((num_bond[label[i]] == 0) && (i>(num_mol-1)))
+							k = 0;
+
+						if (k == 1)
+						{
+							bond[label[i]][num_bond[label[i]]] = label[j];
+							num_bond[label[i]]++;
+							bond[label[j]][num_bond[label[j]]] = label[i];
+							num_bond[label[j]]++;
+
+							bond_array[label[i]][label[j]] = (100*min00 - fmod(100*min00, 1));
+							bond_array[label[j]][label[i]] = (100*min00 - fmod(100*min00, 1));
+						}
+					}
+					else
+					{
+						min = sqrt ((a[label_mol[i][0][1]][0][1]-a[label_mol[j][0][0]][0][0])*(a[label_mol[i][0][1]][0][1]-a[label_mol[j][0][0]][0][0]) + (a[label_mol[i][0][1]][1][1]-a[label_mol[j][0][0]][1][0])*(a[label_mol[i][0][1]][1][1]-a[label_mol[j][0][0]][1][0]) + (a[label_mol[i][0][1]][2][1]-a[label_mol[j][0][0]][2][0])*(a[label_mol[i][0][1]][2][1]-a[label_mol[j][0][0]][2][0]));
+						h = 0;
+						while (label_mol[label[i]][h][1] != 10000)
+						{
+							k = 0;
+							while (label_mol[label[j]][k][0] != 10000)
+							{
+								leng = sqrt ((a[label_mol[i][h][1]][0][1]-a[label_mol[j][k][0]][0][0])*(a[label_mol[i][h][1]][0][1]-a[label_mol[j][k][0]][0][0]) + (a[label_mol[i][h][1]][1][1]-a[label_mol[j][k][0]][1][0])*(a[label_mol[i][h][1]][1][1]-a[label_mol[j][k][0]][1][0]) + (a[label_mol[i][h][1]][2][1]-a[label_mol[j][k][0]][2][0])*(a[label_mol[i][h][1]][2][1]-a[label_mol[j][k][0]][2][0]));
+								if (leng < min)
+									min = leng;
+								k++;
+							}
+							h++;
+						}
+
+						if (min < bond_param[1])
+						{
+							k = 1;
+							for (l=0; l<num_bond[label[i]]; l++)
+								if (bond[label[i]][l] == label[j])
+									k = 0;
+							if ((num_bond[label[i]] == 0) && (i>(num_mol-1)))
+								k = 0;
+
+							if (k == 1)
+							{
+								bond[label[i]][num_bond[label[i]]] = label[j];
+								num_bond[label[i]]++;
+								bond[label[j]][num_bond[label[j]]] = label[i];
+								num_bond[label[j]]++;
+
+								bond_array[label[i]][label[j]] = (100*min00 - fmod(100*min00, 1));
+								bond_array[label[j]][label[i]] = (100*min00 - fmod(100*min00, 1));
+							}
+						}
+					}
+				}
+			}
+	break;
+	}
+
+
+	for (i=0; i<num_mol; i++)
+		bin[i] = 1;
+
+	
+	bin[molecule] = 0;
+	label_num = 1;
+	label_bond[0] = molecule;
+	for (i=0; i<label_num; i++)
+		for (j=0; j<num_bond[label_bond[i]]; j++)
+			if (bin[bond[label_bond[i]][j]] == 1)
+			{
+				label_bond[label_num] = bond[label_bond[i]][j];
+				label_num++;
+				bin[bond[label_bond[i]][j]] = 0;
+			}
+
+	fprintf (fo, "\nFILE:     %s\n", name);
+	fprintf (fo, "%6i", label_num);
+	k = 0;
+	for (i=0; i<label_num; i++)
+		k += num_bond[label_bond[i]] - 1;
+	if ((k == (label_num-2)) || (label_num == 1))
+	{
+		fprintf (fo, "\tlinear\n");
+	}
+	else
+	{
+		l = k - label_num;
+		l = l / 2;
+		fprintf (fo, "\tcycle (%i)\n", l+1);
+	}
+	for (i=0; i<label_num; i++)
+	{
+		fprintf (fo, "%-5i   ", mol[label_bond[i]]);
+		if (label_num > 1)
+			fprintf (fo, "-");
+		for (j=0; j<num_bond[label_bond[i]]; j++)
+		{
+			fprintf (fo, "   %-5i", mol[bond[label_bond[i]][j]]);
+
+			l = bond_array[label_bond[i]][bond[label_bond[i]][j]];
+			q[0] = conv (l, 1);
+			q[1] = conv (l, 2);
+			q[2] = conv (l, 3);
+			fprintf (fo, "( %c.%c%c)", q[2], q[1], q[0]);
+		}
+		fprintf (fo, "\n");
+	}
+
+	fprintf (fo, "____________________________________________________________\n");
+}
+
+
+
+void main()
+{
+	FILE *f;
+	FILE *f_in;
+	FILE *f_out;
+	int i, k, from, to, choise;
+	char name_out_file[128], q[256];
+
+
+	f_in = fopen ("input_stat.dat", "r");
+	for (i=0; i<5; i++)
+		fscanf (f_in, "%c", &q);
+	fscanf(f_in, "%s", &name);
+	for (i=0; i<18; i++)
+		fscanf (f_in, "%c", &q);
+	fscanf(f_in, "%i", &from);
+	fscanf(f_in, "%i", &to);
+	fgets (q, 256, f_in);
+	if (from > to) 
+	{
+		i = from; 
+		from = to; 
+		to = i;
+	}
+	for (i=0; i<15; i++)
+		fscanf (f_in, "%c", &q);
+	for (i=0; i<3;i++)
+		fscanf(f_in, "%lf", &cell_param[i]);
+	fgets (q, 256, f_in);
+	for (i=0; i<9; i++)
+		fscanf (f_in, "%c", &q);
+	fscanf (f_in, "%i", &choise);
+	fgets (q, 256, f_in);
+	for (i=0; i<12; i++)
+		fscanf (f_in, "%c", &q);
+	fscanf (f_in, "%i", &type_int);
+	fgets (q, 256, f_in);
+	for (i=0; i<11; i++)
+		fscanf (f_in, "%c", &q);
+	for (i=0; i<type_int; i++)
+		fscanf (f_in, "%i", &mol_atom_arr[i]);
+	fgets (q, 256, f_in);
+	for (i=0; i<9; i++)
+		fscanf (f_in, "%c", &q);
+	for (i=0; i<type_int; i++)
+		fscanf(f_in, "%lf", &bond_param[i]);
+	fgets (q, 256, f_in);
+	for (i=0; i<20; i++)
+		fscanf (f_in, "%c", &q);
+	fscanf (f_in, "%i", &num_agl_atom);
+	fgets (q, 256, f_in);
+	for (i=0; i<7; i++)
+		fscanf (f_in, "%c", &q);
+	fscanf(f_in, "%s", &name_out_file);
+	fclose (f_in);
+
+
+	step = to - from + 1;
+	k = strlen(name);
+
+
+	f_out=fopen(name_out_file, "w+");
+	fprintf (f_out, "stat_general ::: v.3.0 ::: 14/06/2010\n\n");
+	fprintf (f_out, "%s\n%i - %i\n\n",name, from, to);
+	fprintf (f_out, "Cell parametrs:\t%6.3f\t%6.3f\t%6.3f\n", cell_param[0], cell_param[1], cell_param[2]);
+	fprintf (f_out, "Intermolecular bond parametrs:");
+	for (i=0; i<type_int; i++)
+		fprintf (f_out, "\t%5.2f", bond_param[i]);
+	fprintf (f_out, "\n");
+	if (choise == 3)
+		fprintf (f_out, "Search molecule:%8i\n\n", num_agl_atom);
+	else
+		fprintf (f_out, "\n");
+
+	for (i=from; i<to+1; i++)
+	{
+		name[k]='.';
+		name[k+1]=conv(i,3);
+		name[k+2]=conv(i,2);
+		name[k+3]=conv(i,1);
+		name[k+4]='\0';
+		f=fopen(name, "r");
+
+		if (f == NULL) 
+			printf("File %s not found\n",name);
+		else 
+		{
+			printf("File %s opened.",name);
+			input_data(f);
+			printf (".");
+			if (choise == 3)
+				agl_stat(f_out);
+			else
+				stat(f_out, choise);
+			printf (".");
+			fclose (f);
+			printf ("...Ok!\n");
+		}
+	}
+
+	if (choise != 3)
+		all_stat(f_out, choise);
+}
diff --git a/stat/input_stat.dat b/stat/input_stat.dat
new file mode 100755
index 0000000..e3032ec
--- /dev/null
+++ b/stat/input_stat.dat
@@ -0,0 +1,9 @@
+Маска файла:	meth
+Шаги траектории:	1	3	(начальный; конечный)
+Размер ЭЯ:	24.42	24.40	24.49	(a; b; c)
+Параметр счета:	2	(0 - общ.стат.; 1 - общ.стат. с длинами связей; 2 - общ.стат. с длинами связей и формой агломератов; 3 - стат. одной молекулы)
+Тип взаимодействия:	2	(1 - моноатомное; 2 - двухатомное)
+Типы атомов:	6	21	(1ый атом, 2ой атом; или атом)
+Геометрический параметр:	3.2	2.4	(1-1 критерий, 1-2 критерий; или 1-1 критерий)
+Номер мол. для стат.:	4
+Имя файла с результатами:	out_all.dat
\ No newline at end of file