diff --git a/agl_v3/AGL for v.3.c b/agl_v3/AGL for v.3.c deleted file mode 100755 index 8b3c4a5..0000000 --- a/agl_v3/AGL for v.3.c +++ /dev/null @@ -1,433 +0,0 @@ -#include -#include -#include -#include -#include -#include - - -double cell[3], a[10000][3], c[250][30][3]; -int num_atom_agl, atom_agl[250], mol[10000], atoms, num_atom[250]; -char type_at[10000][4], type[250][30][4]; - - - -char conv(int fnumb, int dig_pos) -{ - int s, d, e; - char digit[10]; - - - digit[0] = '0'; - digit[1] = '1'; - digit[2] = '2'; - digit[3] = '3'; - digit[4] = '4'; - digit[5] = '5'; - digit[6] = '6'; - digit[7] = '7'; - digit[8] = '8'; - digit[9] = '9'; - - if (fnumb >= 100) - s = (fnumb - fmod(fnumb, 100)) / 100; - else - s = 0; - if (fnumb - s*100 >= 10) - d = (fnumb - s*100 - fmod(fnumb - s*100, 10))/10; - else - d = 0; - e = fnumb - s*100 - d*10; - - if (dig_pos == 1) return digit[e]; - if (dig_pos == 2) return digit[d]; - if (dig_pos == 3) return digit[s]; - else return digit[0]; -} - - - -void search() -{ - int i, j; - - - for (i=0; i<250; i++) - num_atom[i] = 0; - - for (i=0; i