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arcan1s
2013-07-17 23:25:22 +04:00
parent 709c4564c6
commit 41c6657090
10 changed files with 109169 additions and 60 deletions
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4
stat_new/coords.c
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@ -194,8 +194,8 @@ int reading_coords (char *filename, int type_inter, const int *label_atom,
// if x and y >= 0.0 A and z < 0.0 A
{
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] - cell[0];
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] - cell[0];
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] + cell[0];
coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] - cell[1];
coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] + cell[2];
label_mol[tr_num_atoms] = label_mol[i];
type_atoms[tr_num_atoms] = type_atoms[i];