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Added lib 'stat_sort.c'

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arcan1s
2013-07-16 15:39:57 +04:00
parent 9957e98086
commit 3f30e2b1e8
3 changed files with 39 additions and 18 deletions
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BIN
stat_new/stat
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7
stat_new/stat_select.c
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@ -18,7 +18,7 @@ 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, int *num_bonds)
const float *crit, int *connect)
{
float x[2][3];
int cur_num_inter, i, j, k, l, num_inter, ***label_inter;
@ -56,11 +56,8 @@ int create_matrix (int num_mol, int num_atoms, const int *label_mol,
}
for (i=0; i<num_mol; i++)
{
num_bonds[i] = 0;
for (j=0; j<num_mol; j++)
connect[i*num_mol+j] = 0;
}
// processing of initial connectivity matrix
for (k=0; k<num_of_inter; k++)
@ -82,8 +79,6 @@ int create_matrix (int num_mol, int num_atoms, const int *label_mol,
{
connect[i*num_mol+j] = 1;
connect[j*num_mol+i] = 1;
num_bonds[i]++;
num_bonds[j]++;
}
}
}

50
stat_new/stat_sort.c
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@ -1,41 +1,67 @@
/* Library for processing connectivity matrix
*
* Usage:
* proc_matrix (number_of_molecules, connect_matrix, max_size_of_aglomerates,
* num_of_molecules_in_aglomerates, aglomerates, statistic)
*/
#include <stdio.h>
#include <stdlib.h>
int proc_matrix (int num_mol, const int *connect, const int *num_bond, int *num_mol_agl, int *agl, int *stat)
int proc_matrix (int num_mol, const int *connect, int max_size, int *num_mol_agl, int *agl, int *stat)
{
int i, j, p, *bin;
int i, j, k, p, *bin;
// definition and zeroing
bin = (int *) malloc (num_mol * sizeof (int));
for (i=0; i<num_mol; i++)
bin[i] = 0;
for (i=0; i<5000; i++)
for (i=0; i<max_size; i++)
{
stat[i] = 0;
num_mol_agl[i] = 0;
for (j=0; j<5000; j++)
agl[5000*i+j] = 0;
for (j=0; j<max_size; j++)
agl[max_size*i+j] = 0;
}
p = num_mol;
// select non-bonded molecules
for (i=0; i<num_mol; i++)
if (num_bond[i] == 0)
{
p = 0;
for (j=0; j<num_mol; j++)
p += connect[i*num_mol+j];
if (p == 0)
{
bin[i] = 0;
stat[0]++;
p--;
}
}
// unwraping of connectivity matrix
p = 0;
for (i=0; i<num_mol; i++)
if (bin[i] == 1)
{
agl[max_size*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))
{
agl[max_size*p+num_mol_agl[p]] = k;
num_mol_agl[p]++;
bin[k] = 0;
}
p++;
}
while (p > 0)
{
}
// filling statistic array
for (i=0; i<max_size; i++)
stat[num_mol_agl[i]-1]++;
free (bin);