Skip to content

handle ensembles #49

@rvhonorato

Description

@rvhonorato

Despite supporting multiple molecules, prodigy does not handle ensembles:

# Keep first model only
if len(s) > 1:
logger.warning(
(
"[!] Structure contains more than one model."
" Only the first one will be kept"
)
)
model_one = s[0].id
for m in s.child_list[:]:
if m.id != model_one:
s.detach_child(m.id)

it would be a good quality of life to handle the ensembles internally rather than with scripting on the user side

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions