From 85e27fdc30b0b5b9b0112bb591a73ff6bcb64818 Mon Sep 17 00:00:00 2001
From: arcan1s <esalexeev@gmail.com>
Date: Thu, 22 Nov 2012 17:50:58 +0400
Subject: [PATCH] Remove old files

---
 AGL for v.3.c |  431 ------------------
 STAT_GEN.c    | 1165 -------------------------------------------------
 graph.c       |  180 --------
 3 files changed, 1776 deletions(-)
 delete mode 100755 AGL for v.3.c
 delete mode 100755 STAT_GEN.c
 delete mode 100755 graph.c

diff --git a/AGL for v.3.c b/AGL for v.3.c
deleted file mode 100755
index 1c57964..0000000
--- a/AGL for v.3.c	
+++ /dev/null
@@ -1,431 +0,0 @@
-#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/STAT_GEN.c b/STAT_GEN.c
deleted file mode 100755
index 5c78ae9..0000000
--- a/STAT_GEN.c
+++ /dev/null
@@ -1,1165 +0,0 @@
-#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/graph.c b/graph.c
deleted file mode 100755
index 5bc671e..0000000
--- a/graph.c
+++ /dev/null
@@ -1,180 +0,0 @@
-#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 ("grath.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();
-}