def all_lines(self,starttag='Step',endtag='Loop time'): # get all lines of MS/MD run (output: list of numpy arrays)
"""Returns a list of numpy arrays of each minimization in an MS run"""
with open(self.filepath,'r') as f:
chunkfun = lambda: Mio.np_array(Mio.yield_lines_between(f,starttag,endtag))
return list(iter(chunkfun,None))
def optimized_config(self,starttag='Step',endtag='Loop time'):
"""Returns a numpy array of the optimized configuration in an MS run:
i.e., the last line from each minimization"""
with open(self.filepath,'r') as f:
chunkfun = lambda: Mio.yield_last_item(Mio.yield_lines_between(f,starttag,endtag))
return np.loadtxt(iter(chunkfun,None))
