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- removed old agl

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arcan1s
2013-07-28 05:28:35 +04:00
parent 09025fca89
commit c9d987bc27
3 changed files with 0 additions and 448 deletions
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433
agl_v3/AGL for v.3.c
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@ -1,433 +0,0 @@
#include <stdio.h>
#include <stdlib.h>
#include <conio.h>
#include <ctype.h>
#include <math.h>
#include <string.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<10; i++)
fscanf (f, "%c", &q[i]);
fscanf (f, "%s", &name);
for (i=0; i<24; i++)
fscanf (f, "%c", &q[i]);
fscanf (f, "%i", &agl);
for (i=0; i<15; 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<7; 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);
}

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agl_v3/input_agl.dat
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File name: meth.txt
Number of aglomerates: 2
Cell dimention: 24.42 24.40 24.49
Output: out.pdb

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agl_v3/meth.txt
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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)