allpy
changeset 521:a3df15a42f9d
blocks3d(): fix a bug
when finding pair cores, all alternative cores should be considered!!
| author | boris (kodomo) <bnagaev@gmail.com> |
|---|---|
| date | Sat, 26 Feb 2011 18:06:45 +0300 |
| parents | 1785e40b2a2d |
| children | bc3990b43e39 32b4e9615a5f |
| files | allpy/structure.py |
| diffstat | 1 files changed, 2 insertions(+), 1 deletions(-) [+] |
line diff
1.1 --- a/allpy/structure.py Sat Feb 26 18:05:10 2011 +0300 1.2 +++ b/allpy/structure.py Sat Feb 26 18:06:45 2011 +0300 1.3 @@ -275,7 +275,8 @@ 1.4 block = copy(self) 1.5 block.sequences = [seq1, seq2] 1.6 cores = block.geometrical_cores(max_delta=max_delta, 1.7 - timeout=timeout, minsize=min_width) 1.8 + timeout=timeout, minsize=min_width, 1.9 + ac_new_atoms=0.0, ac_count=0) 1.10 for core in cores: 1.11 core_block = copy(block) 1.12 core_block.columns = sorted(core, key=column2pos.get)