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Added lib 'stat_print.c'

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arcan1s
2013-07-16 17:01:00 +04:00
parent 3f30e2b1e8
commit 2809894ad3
6 changed files with 158 additions and 22 deletions
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stat_new/coords
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19
stat_new/coords.c
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@ -2,7 +2,8 @@
*
* Usage:
* reading_coords (filename, type_interaction, labels, cell,
* &number_of_molecules, &number_of_atoms, label_molecule, type_atoms, coords)
* &number_of_molecules, &number_of_atoms, true_label_molecule, label_molecule,
* type_atoms, coords)
*/
#include <stdio.h>
@ -28,13 +29,15 @@ char conv (int fnumb, int dig_pos)
int reading_coords (char *filename, int type_inter, const int *label_atom,
const float *cell, int *num_mol, int *num_atoms,
int *label_mol, int *type_atoms, float *coords)
int *true_label_mol, int *label_mol,
int *type_atoms, float *coords)
/* filename - name of file with coordinates
* type_inter - type interaction (number of molecules for interaction)
* label_atom - types of atom for interaction
* cell - cell dimension
* num_mol - number of molecules for writing coordinates
* num_atoms - number of atoms for writing coordinates
* true_label_mol - massive of true numbers of molecule for atoms
* label_mol - massive of numbers of molecule for atoms
* type_atoms - massive of atom types for atoms
* coords - massive of coordinates
@ -57,7 +60,7 @@ int reading_coords (char *filename, int type_inter, const int *label_atom,
*num_mol = 0;
// Reading file
inp = fopen (filename, "r+");
inp = fopen (filename, "r");
if (inp == NULL)
return 1;
@ -77,9 +80,10 @@ int reading_coords (char *filename, int type_inter, const int *label_atom,
if (ref_mol != atoi (&file_string[53]))
{
ref_mol = atoi (&file_string[53]);
true_label_mol[*num_mol] = ref_mol;
*num_mol = *num_mol + 1;
}
label_mol[*num_atoms] = num_mol - 1;
label_mol[*num_atoms] = *num_mol - 1;
type_atoms[*num_atoms] = j;
*num_atoms = *num_atoms + 1;
@ -287,13 +291,6 @@ int reading_coords (char *filename, int type_inter, const int *label_atom,
}
}
// Reading number of molecules
// *num_mol = 1;
// ref_mol = label_mol[0];
// for (i=0; i<*num_atoms; i++)
// if (ref_mol != label_mol[i])
// *num_mol = *num_mol + 1;
//
return 0;
}

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stat_new/stat
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109
stat_new/stat_print.c Normal file
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@ -0,0 +1,109 @@
/* Library for printing aglomerates
*
* Usage:
* printing_agl (input_file, output_file, number_of_molecules,
* true_label_molecules, num_of_molecules_in_aglomerates, aglomerates, statistic)
*/
#include <stdio.h>
#include <stdlib.h>
int printing_agl (char *input, char *output, const int *connect, int num_mol,
const int *true_label_mol, const int *num_mol_agl,
const int *agl, const int *stat)
/* input - name of file with coordinates
* output - name of output file
* connect - connectivity graph for all molecules
* num_mol - number of molecules
* true_label_mol - massive of true numbers of molecule for atoms
* num_mol_agl - massive of numbers of molecule in aglomerates
* agl - massive of aglomerates
* stat - massive of statistics
*/
{
int i, iso, j, k, p, type, *label_matrix, **matrix;
FILE *f_out;
/* iso - isomorphic graph in database
* type - number of cycle in aglomerates
* label_matrix - massive of indexes of molecule
* matrix - connectivity graph
*/
f_out = fopen (output, "a");
// head
fprintf (f_out, "FILE=%s\nSTATISTIC:\n| n | N |\n-----------------", input);
for (i=0; i<num_mol; i++)
if (stat[i] != 0)
fprintf (f_out, " %7i %7i \n", i+1, stat[i]);
fprintf (f_out, "-----------------\n");
// body
for (i=0; i<num_mol; i++)
if (num_mol_agl[i] > 0)
{
// creating connectivity graph
matrix = (int **) malloc (num_mol_agl[i] * sizeof (int *));
for (j=0; j<num_mol_agl[i]; j++)
{
matrix[i] = (int *) malloc (num_mol_agl[i] * sizeof (int));
for (k=0; k<num_mol_agl[i]; k++)
matrix[i][j] = 0;
}
label_matrix = (int *) malloc (num_mol * sizeof (int));
for (j=0; j<num_mol_agl[i]; j++)
label_matrix[agl[num_mol*i+j]] = j;
for (j=0; j<num_mol; j++)
for (k=0; k<num_mol; k++)
if (connect[num_mol*j+k] == 1)
{
matrix[label_matrix[j]][label_matrix[k]] = 1;
matrix[label_matrix[k]][label_matrix[j]] = 1;
}
// TODO: analyze of topology
iso = 0;
p = 0;
for (j=0; j<num_mol_agl[i]; j++)
for (k=0; k<num_mol_agl[i]; k++)
p += matrix[i][j];
if (p == (2*num_mol_agl[i]-2))
type = 0;
else
type = (p - (2*num_mol_agl[i]-2)) / 2;
// printing class of aglomerate
fprintf (f_out, " %7i=%1i=%-7i\n", num_mol_agl[i], type, iso);
for (j=0; j<num_mol_agl[i]; j++)
{
fprintf (f_out, "%7i=", true_label_mol[agl[num_mol*i+j]]);
for (k=0; k<num_mol_agl[i]; k++)
{
if (matrix[j][k] == 1)
{
if (k == 0)
fprintf (f_out, "%7i", true_label_mol[agl[num_mol*i+k]]);
else
fprintf (f_out, ",%7i", true_label_mol[agl[num_mol*i+k]]);
}
}
fprintf (f_out, "\n");
}
// free memory
for (j=0; j<num_mol_agl[i]; j++)
free (matrix[j]);
free (matrix);
free (label_matrix);
}
fclose (f_out);
fprintf (f_out, "---------------------------------------------------\n");
return 0;
}
int main (int argc, char *argv[])
{
return 0;
}

17
stat_new/stat_select.c
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@ -11,6 +11,9 @@
float radii (const float *a, const float *b)
/* a - [x, y, z] first point
* b - [x, y, z] second point
*/
{
return sqrt (pow((a[0]-b[0]), 2) + pow((a[1]-b[1]), 2) + pow((a[2]-b[2]), 2));
}
@ -19,9 +22,23 @@ float radii (const float *a, const float *b)
int create_matrix (int num_mol, int num_atoms, const int *label_mol,
const int *type_atoms, const float *coords, int num_of_inter,
const float *crit, int *connect)
/* num_mol - number of molecules
* num_atoms - number of atoms
* label_mol - massive of numbers of molecule for atoms
* type_atoms - massive of atom types for atoms
* coords - massive of coordinates
* num_of_inter - number of different interactions
* crit - massive of criteria
* connect - connectivity graph for all molecules
*/
{
float x[2][3];
int cur_num_inter, i, j, k, l, num_inter, ***label_inter;
/* x - temporary coordinates
* cur_num_inter - current number of true interactions
* num_inter - needed number of true interactions
* label_inter - temporary massive of true interactions
*/
label_inter = (int ***) malloc (num_mol * sizeof (int **));
for (i=0; i<num_mol; i++)

35
stat_new/stat_sort.c
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@ -1,28 +1,38 @@
/* Library for processing connectivity matrix
*
* Usage:
* proc_matrix (number_of_molecules, connect_matrix, max_size_of_aglomerates,
* num_of_molecules_in_aglomerates, aglomerates, statistic)
* proc_matrix (number_of_molecules, connect_matrix,
* num_of_molecules_in_aglomerates, aglomerates, statistic, summary_statistic)
*/
#include <stdio.h>
#include <stdlib.h>
int proc_matrix (int num_mol, const int *connect, int max_size, int *num_mol_agl, int *agl, int *stat)
int proc_matrix (int num_mol, const int *connect, int *num_mol_agl, int *agl,
int *stat, int *stat_all)
/* num_mol - number of molecules
* connect - connectivity graph for all molecules
* num_mol_agl - massive of numbers of molecule in aglomerates
* agl - massive of aglomerates
* stat - massive of statistics
* stat_all - massive of summary statistics
*/
{
int i, j, k, p, *bin;
/* p - weight / graph index
* bin - binary massive of labels
*/
// definition and zeroing
bin = (int *) malloc (num_mol * sizeof (int));
for (i=0; i<num_mol; i++)
bin[i] = 0;
for (i=0; i<max_size; i++)
{
bin[i] = 0;
stat[i] = 0;
num_mol_agl[i] = 0;
for (j=0; j<max_size; j++)
agl[max_size*i+j] = 0;
for (j=0; j<num_mol; j++)
agl[num_mol*i+j] = 0;
}
// select non-bonded molecules
@ -43,15 +53,15 @@ int proc_matrix (int num_mol, const int *connect, int max_size, int *num_mol_agl
for (i=0; i<num_mol; i++)
if (bin[i] == 1)
{
agl[max_size*p+num_mol_agl[p]] = i;
agl[num_mol*p+num_mol_agl[p]] = i;
num_mol_agl[p]++;
bin[i] = 0;
for (j=0; j<num_mol_agl[p]; j++)
for (k=0; k<num_mol; k++)
if ((connect[agl[max_size*p+j]*num_mol+k] == 1) && (bin[k] == 1))
if ((connect[agl[num_mol*p+j]*num_mol+k] == 1) && (bin[k] == 1))
{
agl[max_size*p+num_mol_agl[p]] = k;
agl[num_mol*p+num_mol_agl[p]] = k;
num_mol_agl[p]++;
bin[k] = 0;
}
@ -60,8 +70,11 @@ int proc_matrix (int num_mol, const int *connect, int max_size, int *num_mol_agl
}
// filling statistic array
for (i=0; i<max_size; i++)
for (i=0; i<num_mol; i++)
{
stat[num_mol_agl[i]-1]++;
stat_all[num_mol_agl[i]-1]++;
}
free (bin);