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save CoMD ensemble
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jamesmkrieger committed Feb 26, 2021
1 parent 92203fd commit a94458e
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Showing 2 changed files with 5 additions and 1 deletion.
1 change: 1 addition & 0 deletions prody/dynamics/__init__.py
Original file line number Diff line number Diff line change
Expand Up @@ -365,3 +365,4 @@
functions.Hybrid = Hybrid
functions.ClustENM = ClustENM
functions.AdaptiveHybrid = AdaptiveHybrid
functions.CoMD = CoMD
5 changes: 4 additions & 1 deletion prody/ensemble/functions.py
Original file line number Diff line number Diff line change
Expand Up @@ -40,7 +40,7 @@ def saveEnsemble(ensemble, filename=None, **kwargs):
if isinstance(ensemble, PDBEnsemble):
attr_list.append('_labels')
attr_list.append('_trans')
elif isinstance(ensemble, Hybrid):
elif isinstance(ensemble, (Hybrid, ClustENM)):
attr_list.extend(['_ph', '_cutoff', '_gamma', '_n_modes', '_n_confs',
'_rmsd', '_n_gens', '_maxclust', '_threshold', '_sol',
'_padding', '_ionicStrength', '_force_field', '_tolerance',
Expand All @@ -50,6 +50,9 @@ def saveEnsemble(ensemble, filename=None, **kwargs):
if isinstance(ensemble, AdaptiveHybrid):
attr_list.extend(['_atomsB', '_defvecs', '_resetFmin', '_rmsds'])
atomsB = dict_['_atomsB']
if isinstance(ensemble, CoMD):
attr_list.extend(['_atomsB', '_target_rmsd', '_min_rmsd_diff', '_traj_rmsds'])
atomsB = dict_['_atomsB']

if filename is None:
filename = ensemble.getTitle().replace(' ', '_')
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