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rewrite trajectory format to store coordinates

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arcan1s
2015-11-01 00:10:42 +03:00
parent ae9957b621
commit 2c44b229ee
13 changed files with 23 additions and 50 deletions
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9
mathmech/mm/src/coords.c
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@ -29,7 +29,7 @@ int reading_coords (const int mode, const char *filename, const int type_inter,
{
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], ref[3];
float cur_coords[3], ref[3], cur_cell[3];
FILE *inp;
/* cur_* temp variables
@ -132,6 +132,13 @@ int reading_coords (const int mode, const char *filename, const int type_inter,
default: return 2;
}
}
// cell sizes
fgets (file_string, 256, inp);
sscanf (file_string, "%f,%f,%f", &cur_cell[0], &cur_cell[1],
&cur_cell[2]);
(*_system_info).cell[0] = cur_cell[0];
(*_system_info).cell[1] = cur_cell[1];
(*_system_info).cell[2] = cur_cell[2];
fclose (inp);
/// <pre> translation </pre>