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))