arcanis/moldyn
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+ added CMakeLists.txt

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+ added headers
+ added library 'add_main.c'
+ some optimization
This commit is contained in:
arcan1s
2013-07-22 06:06:01 +04:00
parent 2057208ef6
commit 51d31d0a2f
22 changed files with 347 additions and 210 deletions
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25
statgen/coords.c
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@ -8,7 +8,6 @@
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
int reading_coords (const char *filename, const int type_inter,
@ -27,11 +26,12 @@ int reading_coords (const char *filename, const int type_inter,
* coords - massive of coordinates
*/
{
char file_string[256];
int atoms, i, j, tr_num_atoms, ref_mol, x, y;
float not_tr_coords[750000], ref[3];
char at_symb[32], file_string[256];
int atoms, cur_at_num, cur_at_type, cur_mol, i, j, tr_num_atoms, ref_mol, x, y;
float cur_coords[3], not_tr_coords[750000], ref[3];
FILE *inp;
/* file_string - temp string variable
/* cur_*, at_symb - temp variables
* file_string - temp string variable
* atoms - total number of atoms in system
* tr_num_atoms - number of translated atoms for writing coordinates (m.b. 8*num_atoms)
* ref_mol - number of molecule for reference
@ -50,20 +50,23 @@ int reading_coords (const char *filename, const int type_inter,
ref_mol = -1;
fscanf (inp, "%i", &atoms);
fgets (file_string, 256, inp);
for (i=0; i<atoms; i++)
{
fgets (file_string, 256, inp);
sscanf (file_string, "%i%s%f%f%f%i%i", &cur_at_num, at_symb, &cur_coords[0],
&cur_coords[1], &cur_coords[2], &cur_at_type, &cur_mol);
for (j=0; j<type_inter; j++)
if (atoi (&file_string[47]) == label_atom[j])
if (cur_at_type == label_atom[j])
{
not_tr_coords[3**num_atoms+0] = atof (&file_string[10]);
not_tr_coords[3**num_atoms+1] = atof (&file_string[23]);
not_tr_coords[3**num_atoms+2] = atof (&file_string[35]);
not_tr_coords[3**num_atoms+0] = cur_coords[0];
not_tr_coords[3**num_atoms+1] = cur_coords[1];
not_tr_coords[3**num_atoms+2] = cur_coords[2];
if (ref_mol != atoi (&file_string[53]))
if (ref_mol != cur_mol)
{
ref_mol = atoi (&file_string[53]);
ref_mol = cur_mol;
true_label_mol[*num_mol] = ref_mol;
*num_mol = *num_mol + 1;
}