Skip to content

Commit

Permalink
Squashed 'modules/pmi/' changes from 37e3ab7a74..bf4a780beb
Browse files Browse the repository at this point in the history
bf4a780beb Add missing docs

git-subtree-dir: modules/pmi
git-subtree-split: bf4a780beb578b2995e24f5f655df0728d4d57d2
  • Loading branch information
benmwebb committed Jul 17, 2024
1 parent dfb1cef commit 7a72f9a
Show file tree
Hide file tree
Showing 2 changed files with 10 additions and 0 deletions.
2 changes: 2 additions & 0 deletions modules/pmi/pyext/src/io/__init__.py
Original file line number Diff line number Diff line change
Expand Up @@ -445,6 +445,7 @@ def read_coordinates_of_rmfs(model,
@param alignment_components Tuples to specify what you're aligning on
@param rmsd_calculation_components Tuples to specify what components
are used for RMSD calc
@param state_number The state to extract from the file
"""
all_coordinates = []
rmsd_coordinates = []
Expand Down Expand Up @@ -516,6 +517,7 @@ def get_bead_sizes(model, rmf_tuple, rmsd_calculation_components=None,
@param rmf_tuple score,filename,frame number,original order number, rank
@param rmsd_calculation_components Tuples to specify what components
are used for RMSD calc
@param state_number The state to extract from the file
'''
if rmsd_calculation_components is None:
return {}
Expand Down
8 changes: 8 additions & 0 deletions modules/pmi/pyext/src/macros.py
Original file line number Diff line number Diff line change
Expand Up @@ -686,6 +686,8 @@ def add_state(self, reader, keep_chain_id=False, fasta_name_map=None,
IMP::pmi::topology::TopologyReader object.
When you are done adding states, call execute_macro()
@param reader The TopologyReader object
@param keep_chain_id If True, keep the chain IDs from the
original PDB files, if available
@param fasta_name_map dictionary for converting protein names
found in the fasta file
@param chain_ids A list or string of chain IDs for assigning to
Expand Down Expand Up @@ -1640,6 +1642,8 @@ def __init__(self, model, stat_files, best_models=None, score_key=None,
rmf files names
@param best_models Integer. Number of best scoring models,
if None: all models will be read
@param score_key Use the provided stat key keyword as the score
(by default, the total score is used)
@param alignment boolean (Default=True). Align before computing
the rmsd.
"""
Expand Down Expand Up @@ -2400,7 +2404,10 @@ def aggregate(self, idxs, rmsd_cutoff=10, metric=IMP.atom.get_rmsd):
def merge_aggregates(self, rmsd_cutoff, metric=IMP.atom.get_rmsd):
"""
merge the clusters that have close members
@param rmsd_cutoff cutoff distance in Angstorms
@param metric Function to calculate distance between two Selections
(by default, IMP.atom.get_rmsd is used)
"""
# before merging, clusters are spheres of radius rmsd_cutoff
# centered on the 1st element
Expand Down Expand Up @@ -2540,6 +2547,7 @@ def set_reference(self, reference, cluster):
@param reference can be either "Absolute" (cluster center of the
first cluster) or Relative (cluster center of the current
cluster)
#param cluster the reference IMP.pmi.output.Cluster object
"""
if reference == "Absolute":
_ = self.stath0[0]
Expand Down

0 comments on commit 7a72f9a

Please sign in to comment.