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moldyn/STAT_GEN.c
arcan1s c01c8a7ca8 Adding new files
2012-11-22 17:36:23 +04:00

1166 lines
30 KiB
C
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#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);
}
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