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Author: Marcello-Sega

pytim/observables/__init__.py

@@ -11,7 +11,7 @@
 from .basic_observables import Position, RelativePosition, Velocity, Force
 from .basic_observables import Number, Mass, Charge, NumberOfResidues
 from .basic_observables import Distance
-from .bond_topological_order_parameter import TopologicalOrderParameter
+from .topological_order_parameter import TopologicalOrderParameter
 from .adjacency_matrix import DistanceBasedAdjacencyMatrix, WaterHydrogenBondingAdjacencyMatrix
 from .local_frame import LocalReferenceFrame, Curvature
 

pytim/observables/bond_topological_order_parameter.py renamed to pytim/observables/topological_order_parameter.py

@@ -1,6 +1,6 @@
 # -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding: utf-8 -*-
 # vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4
-""" Module: hydroge_bond_topological_order_parameter
+""" Module: topological_order_parameter
     ===================================
 
     Implements the topological order parameter Psi as introduced in
@@ -95,8 +95,9 @@ def compute(self, inp ,kargs=None):
             >>> u.atoms.positions=pos
             >>> g = u.select_atoms('name OW')
             >>> psi = TopologicalOrderParameter(HB,4)
-            >>> print(psi.compute(g)[:4])
-            [       inf 3.27362227 3.91287661 3.57974577]
+            >>> with np.printoptions(precision=4):
+            ...     print(psi.compute(g)[:4])
+            [   inf 3.2736 3.9129 3.5797]
 
         """