| リビジョン | 067d4fcd96cfc64b4bc540f595b6225bcd6de499 (tree) |
|---|---|
| 日時 | 2014-03-24 19:49:29 |
| 作者 | toshinagata1964 <toshinagata1964@a2be...> |
| コミッター | toshinagata1964 |
VdW exclusion regarding pi-anchors is slightly changed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@497 a2be9bc6-48de-4e38-9406-05402d4bc13c
MolLib/MD/MDCore.c (diff)| @@ -297,6 +297,7 @@ s_check_bonded(Molecule *mol, Int idx, Int *results, AtomConnect *anchor_rev) | ||
| 297 | 297 | *ip++ = n; |
| 298 | 298 | *ip = -1; |
| 299 | 299 | } |
| 300 | +#if 0 | |
| 300 | 301 | /* n is an anchor, then connected to the n's parents */ |
| 301 | 302 | api = ATOM_AT_INDEX(mol->atoms, n); |
| 302 | 303 | if (api->anchor != NULL) { |
| @@ -313,6 +314,7 @@ s_check_bonded(Molecule *mol, Int idx, Int *results, AtomConnect *anchor_rev) | ||
| 313 | 314 | } |
| 314 | 315 | } |
| 315 | 316 | } |
| 317 | +#endif | |
| 316 | 318 | } |
| 317 | 319 | cp = AtomConnectData(anchor_rev + idx); |
| 318 | 320 | for (i = 0; i < anchor_rev[idx].count; i++, cp++) { |
| @@ -328,6 +330,7 @@ s_check_bonded(Molecule *mol, Int idx, Int *results, AtomConnect *anchor_rev) | ||
| 328 | 330 | *ip++ = n; |
| 329 | 331 | *ip = -1; |
| 330 | 332 | } |
| 333 | +#if 0 | |
| 331 | 334 | apn = ATOM_AT_INDEX(mol->atoms, n); |
| 332 | 335 | cpi = AtomConnectData(&apn->connect); |
| 333 | 336 | for (j = 0; j < apn->connect.count; j++, cpi++) { |
| @@ -342,6 +345,7 @@ s_check_bonded(Molecule *mol, Int idx, Int *results, AtomConnect *anchor_rev) | ||
| 342 | 345 | *ip = -1; |
| 343 | 346 | } |
| 344 | 347 | } |
| 348 | +#endif | |
| 345 | 349 | } |
| 346 | 350 | if (ap->anchor != NULL) { |
| 347 | 351 | /* If this is an anchor, then connected to my parents */ |
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