prody / ProDy

A Python Package for Protein Dynamics Analysis
http://prody.csb.pitt.edu
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ProDy tutorial conformation sampling #441

Closed TerezaClarence closed 6 years ago

TerezaClarence commented 7 years ago

When performing the tutorial for conformational sampling using the p38.pdb (actually any pdb file) I am unable to continue after: showSqFlucts(p38_anm_ext) command, I got the error:

TypeError Traceback (most recent call last)

in () ----> 1 showSqFlucts(p38_anm_ext) /path/plotting.py in showSqFlucts(modes, *args, **kwargs) 548 549 show_hinge = kwargs.pop('hinge', False) --> 550 sqf = calcSqFlucts(modes) 551 if not 'label' in kwargs: 552 kwargs['label'] = str(modes) /path/analysis.py in calcSqFlucts(modes) 253 return (modes._getArray() ** 2) 254 else: --> 255 sq_flucts = np.zeros(modes.numAtoms()) 256 if isinstance(modes, VectorBase): 257 modes = [modes] TypeError: 'float' object cannot be interpreted as an integer I followed the tutorial step by step and everything was ok until this command. Then I cannot perform any ampling calculations, I got the "TypeError: 'float' object cannot be interpreted as an integer " Thank you very much in advance. TypeError: 'float' object cannot be interpreted as an integer
cihankayacihan commented 7 years ago

We are working on it right now. Thanks.

SHZ66 commented 6 years ago

I believe this problem should relate to #553 and should be fixed in #628.