complex¶

hgana.extract.complex(file_link, out_link='.', dt=2000, conditions={1: [0.0, 0.5], 2: [0.2, 0.4]}, num=0)¶

Extract complex structure from COLVAR file.

Parameters:	file_link : string File link to COLVAR file out_link : string, optional Link to output folder dt : integer, optional Time step between possible outputs - trr output frequency in ps conditions : dictionary, optional Dictionary conditions to check - key: [min, max] num : list, optional Number of output structures to generate
Returns:	struct : dictionary Dictionary of all output structures with values for the conditions - time: [cond 1, …]