diff --git a/package/MDAnalysis/analysis/Aggregation_size.py b/package/MDAnalysis/analysis/Aggregation_size.py new file mode 100644 index 00000000000..085dc4df609 --- /dev/null +++ b/package/MDAnalysis/analysis/Aggregation_size.py @@ -0,0 +1,455 @@ +# -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding:utf-8 -*- +# vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4 fileencoding=utf-8 +# +# MDAnalysis --- https://www.mdanalysis.org +# Copyright (c) 2006-2017 The MDAnalysis Development Team and contributors +# (see the file AUTHORS for the full list of names) +# +# Released under the GNU Public Licence, v2 or any higher version +# +# Please cite your use of MDAnalysis in published work: +# +# R. J. Gowers, M. Linke, J. Barnoud, T. J. E. Reddy, M. N. Melo, S. L. Seyler, +# D. L. Dotson, J. Domanski, S. Buchoux, I. M. Kenney, and O. Beckstein. +# MDAnalysis: A Python package for the rapid analysis of molecular dynamics +# simulations. In S. Benthall and S. Rostrup editors, Proceedings of the 15th +# Python in Science Conference, pages 102-109, Austin, TX, 2016. SciPy. +# doi: 10.25080/majora-629e541a-00e +# +# N. Michaud-Agrawal, E. J. Denning, T. B. Woolf, and O. Beckstein. +# MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations. +# J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787 +# +r""" Average Aggregation number --- +====================================================== + +This module is able to calculate the number average :math: `g_{n}`, weight +average :math: `g_{w}`, and z average :math: `g_{z}` aggregation number +based on the three different categories including the distance between +closest atom, the distance between the centres of mass, and the distance +between the two certain atoms of two molecules. Also, average gyration radius +of aggregates can be calculated (optional). The monomers are eliminated as a +default since they have not been involve in aggregation, but the user have an +option to consider them by inserting (no_monomer = False) in the +:func:`AggregationSize`. The formula of each type of average is: +..math:: + g_{n} = \frac {{sum_{i=2}^number of molecules} \langle + number of cluster*number of molecules in clusters + \rangle}{{sum_{i=2}^number of molecules} \langle + number of molecules in clusters \rangle} + g_{w} = \frac {{sum_{i=2}^number of molecules} \langle + number of cluster*number of molecules in clusters^2 + \rangle}{{sum_{i=2}^number of molecules} \langle + number of cluster*number of molecules in clusters + \rangle} + g_{z} = \frac {{sum_{i=2}^number of molecules} \langle + number of cluster*number of molecules in clusters^3 + \rangle}{{sum_{i=2}^number of molecules} \langle + number of cluster*number of molecules in clusters^2 + \rangle} +--------------------- +Algorithm +--------------------- +1- Import the needed module +2- Calculate the distance between molecules based on the intended +criteria +3- Find the aggregates by checking only one time each using the +"aggregate" subfunction (to be efficient) +4- Check and merge two aggregates as one aggregate if the distance +between any element of them is less than cut_off +5- Eliminate monomers (optional) +6- measure average gyration radius (optional) +7- measure the number of aggregates with different size +--------------------- +P.S. +--------------------- +1- The box should be unwrapped before running the code. We +recommend doing -pbc whole and -pbc cluster using trjconv keyword available +in GROMCAS or any similar procedure. +2- If you have more than one type of molecule and you want to measure the +aggregation without considering the type of molecule the code will works +perfectly for "Closest" and "COM" Types while for the "Specific" the results +will not be correct. The reasone is that you cannot tell atom_1 and atom_2 is +related to which residue! +3- If you have more than one type of molecule and you want to measure +aggregation for each type of molecule separately, you can keep only the +target molecule in the box and run the code multiple times for different +molecule type. +4- You will get an error if there is no aggregation in the box or if the +aggregation distance choose too short. +""" +import numpy as np +import MDAnalysis as mda +from MDAnalysis.lib import distances +from MDAnalysis.analysis.base import AnalysisBase + + +class AggregationSize(AnalysisBase): + """Average aggregates size function + ag_size = AggregationSize(atomgroup, number_of_mol, + agregation_criteria, cut_off, no_monomer = True, + ave_gyr_calc = True, atom_1 = "C1", atom_2 = "C1") + + Arguments + --------- + atomgroup : selected residue to calculate ave aggregate size + number_of_mol : molecule number of selected residue + agregation_criteria : the criterial for considering molecules + as an aggregate. It can be "Closest", "COM", + and "Specific". default "Closest" + cut_off : it is the distance bellow which two molecule will consider + as one aggregate. For "Closest", it is 3.5 Angstrom while for + other condition it is 8.5 Angstrom + no_monomer : consider monomer in averaging or not (optional)[True] + ave_gyr_calc : calculate the average gyration radius of aggregate + in each frame or not (optional) [False] + atom_1 & atom_2 : they are only nessesary to enter for "Specific" + agregation_criteria.[None] + + Example + ------- + Creat :class:`AggregationSize` objects, by supplying an atomgroup + and set the number of mlecules which is mandatory and other optional + parameters. Then use the :meth:`run` method :: + + ag_size = AggregationSize(atomgroup, number_of_mol = 30, cut_off = 10 + aggregation_criteria = "COM", no_monomer = False, ave_gyr_calc = True + ).run() + + Results are available through the :attr:`results` in five coulmns + including frame number, number average, weight average, z average, and + average gyration radius:: + + ag_size.results + """ + def __init__(self, atomgroup, number_of_mol, + aggregation_criteria, no_monomer=True, + ave_gyr_calc=False, cut_off=False, + atom_1=None, atom_2=None, **kwargs): + """Set up the initial analysis parameters. + """ + trajectory = atomgroup.universe.trajectory + super(AggregationSize, self).__init__(trajectory) + self.atomgroup = atomgroup + self._molnum = number_of_mol + self._aggregation_criteria = aggregation_criteria + if (self._aggregation_criteria != "Closest" + and self._aggregation_criteria != "COM" + and self._aggregation_criteria != "Specific"): + raise ValueError("Enter valid aggregation_criteria") + if (self._aggregation_criteria == "Specific" + and (not(atom_1 and atom_2))): + raise ValueError( + "Enter valid atom_1 & atom_2: atom name and number(e.g. C1)") + self._cut_off = cut_off + self._monomer = no_monomer + self.atom_1 = atom_1 + self.atom_2 = atom_2 + self._ave_gyr_calc = ave_gyr_calc + self._ave_GYR = [] + + def _prepare(self): + """Create array of zeroes as a placeholder for parameters including results + _distance_of_mol, size_num, Connected_NLevel. + """ + self.results = np.zeros((self.n_frames, 5)) + self._distance_of_mol = [0] * self._molnum + i = 0 + for it in reversed(range(1, self._molnum+1)): + self._distance_of_mol[i] = np.zeros(it * 1).reshape(it, 1) + i += 1 + self.size_num = [0] * self.n_frames + self.Connected_NLevel = [] + + def closest_atom(self): + """ + Calculate the distance between each two molecules based on the closest + atom of molecules. The default cut_off distance is 3.5 Angstrom but can + be changed by the user in the :func:`AggregationSize`. + *cut_off unit is Angstrom + + Example + ------- + ag_size = AggregationSize(atomgroup, number_of_mol = 30, + cut_off = 10).run() + + Returns + ------- + self._distance_of_mol : list + """ + for i in range(1, self._molnum+1): + ii = 0 + for j in range(i+1, self._molnum+1): + residue1 = self.atomgroup.select_atoms(f"resid {i}").positions + residue2 = self.atomgroup.select_atoms(f"resid {j}").positions + distance_of_every_atoms = distances.distance_array( + residue1, residue2, box=self.atomgroup.universe.dimensions) + self._distance_of_mol[i][ii] = np.amin(distance_of_every_atoms) + ii += 1 + return self._distance_of_mol + + def center_of_mass(self): + """Calculate the distance between the center of mass of two molecules. + The default cut_off distance is 8.5 Angstrom but can be changed by the + user in the :func:`AggregationSize`. + *cut_off unit is Angstrom + + Example + ------- + ag_size = AggregationSize(atomgroup, number_of_mol = 30, + cut_off = 10).run() + + Returns + ------- + self._distance_of_mol : list + """ + cm = {} + for x in range((self._molnum)): + cm[x+1] = ( + self.atomgroup.select_atoms(f"resid {x+1}").center_of_mass()) + cm_coordintes = np.array(list(cm.values())) + distance_of_coms = distances.distance_array( + cm_coordintes, cm_coordintes, + box=self.atomgroup.universe.dimensions) + for j in range(self._molnum): + ii = 0 + for i in range(j+1, self._molnum): + self._distance_of_mol[j+1][ii] = distance_of_coms[i][j] + ii += 1 + return self._distance_of_mol + + def specific_atoms(self): + """Calculate the distance between the selected atom of two molecules. + Besides the cut_off distance, the two atoms' name (atom_1 and atom_2) + must be defined. The default value for cut_off distance is 8.5 Angstrom + while there are no default values for atom name. + *cut_off unit is Angstrom + + Example + ------- + ag_size = AggregationSize(atomgroup, number_of_mol = 30, + aggregation_criteria = "Specific", no_monomer = True, atom_1 = "C1" + , atom_2 = "C1").run() + + Returns + ------- + self._distance_of_mol : list + """ + self._cut_off = self._cut_off or 8.5 + residue1 = self.atomgroup.select_atoms(f"name {self.atom_1}").positions + residue2 = self.atomgroup.select_atoms(f"name {self.atom_2}").positions + distance_of_atoms = distances.distance_array( + residue1, residue2, box=self.atomgroup.universe.dimensions) + for j in range(self._molnum): + ii = 0 + for i in range(j+1, self._molnum): + self._distance_of_mol[j+1][ii] = distance_of_atoms[i][j] + ii += 1 + return self._distance_of_mol + + def merge_aggregates(self, aggregate): + """Check if two aggregates has any element with distance less than + cut-off. If they are, they will be merged as a one aggregate. + + Returns + ------- + aggregate : list + """ + restart = True + while restart: + restart = False + for i in range(0, len(aggregate)-1): + aggregate1 = set(aggregate[i]) + for j in range(i+1, len(aggregate)-1): + aggregate2 = set(aggregate[j]) + if len(aggregate1 & aggregate2) > 0: + aggregate[i] = aggregate[i] + aggregate[j] + del aggregate[j] + aggregate[i] = (list(dict.fromkeys(aggregate[i]))) + check = True + break + else: + check = False + if check is True: + restart = True + break + return aggregate + + def connecting_loop(self, connected, counter, p_level, aggregate): + """This function with the help of :func:`aggregation` will find the + connected molecule to the target molecules + Returns + ------- + connected : list + aggregate : list + """ + while len(connected) > 0: + adjust = 0 + n_level = np.array([]) + for k in connected: + k = int(k) + # "if" will bypass function for last molecule because + # there is no molecule after that. + if k != self._molnum: + self.aggregation(k, self._frame_index, counter, adjust, + self._cut_off, connected) + aggregate[counter-1].extend(self.Connected_NLevel) + else: + aggregate[counter-1].extend([k]) + # n_level find molecule attach to main aggregate for + # levels after level1 + n_level = np.append(n_level, self.Connected_NLevel) + adjust += 1 + p_level = np.append(p_level, connected) + # Delete duplicated number in n_Level + n_level_no_repetition = list(dict.fromkeys(list(n_level))) + # Check if the molecule for the next level + # has been invstigated in pervious level + for i in set(n_level_no_repetition): + if i in (list(p_level)): + n_level_no_repetition.remove(i) + connected = np.array(n_level_no_repetition) + return(connected, aggregate) + + def average_gyration_radius_calculation(self, aggregate): + """Calculate the average gyration radius of aggregates in each frame + Returns + ------- + self._ave_GYR + """ + gyr_of_each_cluster = [] + for x in range(len(aggregate)-1): + aggregate[x] = [int(elem) for elem in aggregate[x]] + if len(aggregate[x]) != 1: + molecules_in_cluster = ([f'resid {i}' for i in aggregate[x]]) + atomgroup_in_cluster = self.atomgroup.select_atoms( + molecules_in_cluster[0]) + for x in molecules_in_cluster[1:]: + atomgroup_in_cluster = ( + atomgroup_in_cluster + self.atomgroup.select_atoms(x)) + gyr_of_each_cluster.append( + atomgroup_in_cluster.radius_of_gyration()) + elif self._monomer is False: + molecules_in_cluster = ([f'resid {i}' for i in aggregate[x]]) + atomgroup_in_cluster = self.atomgroup.select_atoms( + molecules_in_cluster[0]) + gyr_of_each_cluster.append( + atomgroup_in_cluster.radius_of_gyration()) + gyr_of_each_cluster = np.array(gyr_of_each_cluster) + return self._ave_GYR.append(np.average(gyr_of_each_cluster)) + + def aggregation(self, k, tss, counter, adjust, cut_off, connected): + """ + This is a subfunction that enables the code to find all connected + molecules in a cluster. + k is a connected molecule to the main molecule in the first level. + self._frame_index is a time frame. + counter is a step. + adjust provides a suitable off_set to match the number of molecules. + Limit is the cut_off provided by the user. + """ + boolean_connected_mol = self._distance_of_mol[k] < cut_off + # This "if" will check if there is any uninvestigated molecule left + if len(boolean_connected_mol) != 0: + index_connected_mol = np.where(boolean_connected_mol) + self.Connected_NLevel = np.array( + [j for j in index_connected_mol[0]] + connected[adjust] + 1) + else: + self.Connected_NLevel = [] + + def _single_frame(self): + aggregate = [0] * self._molnum + if self._aggregation_criteria == "Closest": + self._cut_off = self._cut_off or 3.5 + self.closest_atom() + elif self._aggregation_criteria == "COM": + self._cut_off = self._cut_off or 8.5 + self.center_of_mass() + elif self._aggregation_criteria == "Specific": + self._cut_off = self._cut_off or 8.5 + self.specific_atoms() + # p_level collact all the investigated nodes in past levels + p_level = [] + # len(Cluster) will be the number of clusters + clusters = [] + # this for will go through all molecules to + # check their connection with others + for counter in range(1, self._molnum): + # aggergate is a list of list which includes the molecules in + # each cluster + aggregate[counter-1] = [counter] + # this "if" will restrict repeating the calculation of the same + # molecule to increase efficincy of code + if counter in p_level: + continue + # recognize the molecules that are attached to a molecule in first + # level + index_connected_mol = np.where( + self._distance_of_mol[counter] < self._cut_off) + # match array number with molecule number: For example if molecule + # 2 is under investigation and it is connected to molecule 3, + # the index_connected_mol for the distance between molecule 2 and 3 + # will be 0, while it should be 3 for further calculation + connected = ( + np.array([i for i in index_connected_mol[0]]) + counter + 1) + connected_list = connected.tolist() + # update "aggregate" parameter by adding attached + # moleculs in the first level + aggregate[counter-1].extend(connected_list) + # "while" will allow code investigates attached molecule in + # level 2, 3, ... as long as there is any molecule which has + # not been investigated before + self.connecting_loop(connected, counter, p_level, aggregate) + aggregate[counter-1] = ( + list(dict.fromkeys(aggregate[counter-1]))) + clusters.append(counter) + # put all aggregate variable in a single list called collect + collect = [] + for counter in clusters: + collect = collect + aggregate[counter-1] + if self._molnum not in collect: + aggregate[self._molnum-1] = [self._molnum] + clusters = np.append(clusters, self._molnum) + # merge aggregates if they have any in commen molecules + self.merge_aggregates(aggregate) + # make a dictionary with the key of number of molecules in clusters + # and value of number of cluster + size_agg = [0] * (len(aggregate)-1) + for counter in range(len(aggregate)-1): + size_agg[counter] = len(aggregate[counter]) + self.size_num[self._frame_index] = { + j: size_agg.count(j) for j in size_agg} + if 0 in self.size_num[self._frame_index].keys(): + del self.size_num[self._frame_index][0] + # Give option to not considering the monomer in calculation. + # the default is not considering monomers [True] + if self._monomer: + if 1 in self.size_num[self._frame_index].keys(): + del self.size_num[self._frame_index][1] + # Give option to calculate average cluster gyration radius thoughout + # the simulation. The default is [False] + if self._ave_gyr_calc: + self.average_gyration_radius_calculation(aggregate) + self.results[self._frame_index, 0] = self._trajectory.time + + def _conclude(self): + if self._ave_gyr_calc: + self.results[:, 4] = np.array(self._ave_GYR) + number_average = [] + weight_average = [] + z_average = [] + for counter in range(0, len(self.size_num)): + size = list(self.size_num[counter].keys()) + num = list(self.size_num[counter].values()) + # number_average + number_average.append(np.sum(np.array(num)*(np.array(size)))/ + np.sum(np.array(num))) + # weight_average + weight_average.append(np.sum(np.array(num)*(np.array(size)**2))/ + np.sum(np.array(num)*(np.array(size)))) + # z_average + z_average.append(np.sum(np.array(num)*(np.array(size)**3))/ + np.sum(np.array(num)*(np.array(size)**2))) + self.results[:, 1] = np.array(number_average) + self.results[:, 2] = np.array(weight_average) + self.results[:, 3] = np.array(z_average) diff --git a/package/MDAnalysis/analysis/__init__.py b/package/MDAnalysis/analysis/__init__.py index 9a26a321c8e..a4c5c839efe 100644 --- a/package/MDAnalysis/analysis/__init__.py +++ b/package/MDAnalysis/analysis/__init__.py @@ -119,6 +119,7 @@ __all__ = [ 'align', + 'Aggregation_size', 'base', 'contacts', 'density', diff --git a/testsuite/MDAnalysisTests/analysis/test_Aggregaion_size.py b/testsuite/MDAnalysisTests/analysis/test_Aggregaion_size.py new file mode 100644 index 00000000000..9af74133ae7 --- /dev/null +++ b/testsuite/MDAnalysisTests/analysis/test_Aggregaion_size.py @@ -0,0 +1,61 @@ +from __future__ import absolute_import +from six.moves import zip + +import pytest +from numpy.testing import assert_equal, assert_almost_equal +import numpy as np + +import MDAnalysis as mda + +from MDAnalysis.analysis.Aggregation_size import AggregationSize + +from MDAnalysisTests.datafiles import Asph_gro, Asph_xtc + + +@pytest.fixture() +def atomgroup(): + return mda.Universe(Asph_gro, Asph_xtc).select_atoms('resname AsphC') + + +def test_monomer_on_off(atomgroup): + ag_size_no_monomer_off = AggregationSize(atomgroup, number_of_mol=50, + aggregation_criteria="Closest", + no_monomer=False).run() + assert_almost_equal(ag_size_no_monomer_off.results[:, 1], + [1.92308, 3.125, 7.1429, 8.3333, 6.25, 7.1429], + decimal=4) + + +def test_agregation_closest(atomgroup): + ag_size = AggregationSize(atomgroup, number_of_mol=50, + aggregation_criteria="Closest", + no_monomer=True).run() + assert_almost_equal(ag_size.results[:, 1], + [3, 3.2667, 7.1429, 9.8, 7, 7.1429], decimal=4) + + +def test_agregation_com(atomgroup): + ag_size = AggregationSize(atomgroup, number_of_mol=50, + aggregation_criteria="COM", + no_monomer=True).run() + assert_almost_equal(ag_size.results[:, 2], [2, 2.95, 3.5909, 3.1304, 3.7917, 4.6522], + decimal=4) + + +def test_agregation_specific(atomgroup): + ag_size = AggregationSize(atomgroup, number_of_mol=50, + aggregation_criteria="Specific", + no_monomer=True, atom_1="C1", + atom_2="C1").run() + assert_almost_equal(ag_size.results[:, 3], + [2, 3.6972, 5.1977, 3.0840, 5.7573, 8.5312], decimal=4) + + +def test_gyr_on_off(atomgroup): + ag_size_gyr_on = AggregationSize(atomgroup, number_of_mol=50, + aggregation_criteria="Closest", + no_monomer=True, + ave_gyr_calc=True).run() + assert_almost_equal(ag_size_gyr_on.results[:, 4], + [9.7073, 8.7964, 11.8574, 12.1666, 11.5719, 10.9102], + decimal=4) diff --git a/testsuite/MDAnalysisTests/data/Asph.gro b/testsuite/MDAnalysisTests/data/Asph.gro new file mode 100644 index 00000000000..0694a0d9cf9 --- /dev/null +++ b/testsuite/MDAnalysisTests/data/Asph.gro @@ -0,0 +1,5603 @@ +Asph_nc7 t= 0.00000 step= 0 + 5600 + 1AsphC C1 1 3.414 13.309 5.176 + 1AsphC C2 2 3.483 13.231 5.273 + 1AsphC C3 3 3.566 13.126 5.226 + 1AsphC C4 4 3.581 13.106 5.085 + 1AsphC C5 5 3.515 13.192 4.994 + 1AsphC C6 6 3.424 13.294 5.039 + 1AsphC C7 7 3.625 13.035 5.319 + 1AsphC C8 8 3.658 12.995 5.039 + 1AsphC C9 9 3.723 12.907 5.133 + 1AsphC C10 10 3.712 12.931 5.274 + 1AsphC C11 11 3.792 12.793 5.088 + 1AsphC C12 12 3.665 12.967 4.901 + 1AsphC C13 13 3.609 13.063 4.811 + 1AsphC C14 14 3.535 13.174 4.853 + 1AsphC H1 15 3.356 13.391 5.217 + 1AsphC C15 16 3.480 13.254 5.413 + 1AsphC C16 17 3.549 13.174 5.500 + 1AsphC C17 18 3.621 13.059 5.459 + 1AsphC H2 19 3.440 13.348 5.452 + 1AsphC H3 20 3.537 13.181 5.608 + 1AsphC C18 21 3.697 12.980 5.551 + 1AsphC C19 22 3.775 12.876 5.506 + 1AsphC C20 23 3.783 12.849 5.366 + 1AsphC H4 24 3.681 13.000 5.657 + 1AsphC H5 25 3.837 12.814 5.570 + 1AsphC C21 26 3.849 12.707 5.185 + 1AsphC H6 27 3.897 12.613 5.161 + 1AsphC C22 28 3.857 12.737 5.319 + 1AsphC H7 29 3.910 12.675 5.390 + 1AsphC C23 30 3.728 12.845 4.853 + 1AsphC C24 31 3.791 12.759 4.946 + 1AsphC C25 32 3.840 12.635 4.903 + 1AsphC C26 33 3.821 12.591 4.773 + 1AsphC C27 34 3.761 12.679 4.680 + 1AsphC C28 35 3.717 12.807 4.716 + 1AsphC H8 36 3.879 12.559 4.970 + 1AsphC H9 37 3.861 12.494 4.744 + 1AsphC C29 38 3.638 12.900 4.627 + 1AsphC C30 39 3.645 13.048 4.665 + 1AsphC H10 40 3.678 12.897 4.526 + 1AsphC H11 41 3.535 12.866 4.607 + 1AsphC C31 42 3.554 13.129 4.573 + 1AsphC H12 43 3.589 13.117 4.469 + 1AsphC H13 44 3.446 13.108 4.585 + 1AsphC C32 45 3.562 13.274 4.618 + 1AsphC C33 46 3.499 13.288 4.760 + 1AsphC C34 47 3.360 13.346 4.793 + 1AsphC C35 48 3.349 13.386 4.942 + 1AsphC C36 49 3.763 12.631 4.534 + 1AsphC H14 50 3.704 12.693 4.467 + 1AsphC C37 51 3.904 12.649 4.476 + 1AsphC H15 52 3.968 12.578 4.527 + 1AsphC H16 53 3.901 12.635 4.367 + 1AsphC H17 54 3.964 12.740 4.488 + 1AsphC C38 55 3.708 12.488 4.503 + 1AsphC H18 56 3.747 12.416 4.575 + 1AsphC H19 57 3.746 12.449 4.407 + 1AsphC C39 58 3.556 12.465 4.508 + 1AsphC H20 59 3.532 12.359 4.493 + 1AsphC H21 60 3.517 12.496 4.607 + 1AsphC C40 61 3.470 12.536 4.403 + 1AsphC H22 62 3.525 12.629 4.380 + 1AsphC H23 63 3.484 12.467 4.319 + 1AsphC C41 64 3.323 12.556 4.440 + 1AsphC H24 65 3.274 12.463 4.473 + 1AsphC H25 66 3.306 12.642 4.507 + 1AsphC H26 67 3.268 12.580 4.349 + 1AsphC H27 68 3.669 13.302 4.623 + 1AsphC H28 69 3.395 13.485 4.947 + 1AsphC H29 70 3.285 13.269 4.770 + 1AsphC H30 71 3.341 13.436 4.736 + 1AsphC C42 72 3.198 13.398 4.972 + 1AsphC H31 73 3.150 13.300 4.956 + 1AsphC H32 74 3.189 13.418 5.079 + 1AsphC C43 75 3.121 13.505 4.893 + 1AsphC H33 76 3.168 13.603 4.908 + 1AsphC H34 77 3.123 13.475 4.787 + 1AsphC C44 78 2.971 13.507 4.924 + 1AsphC H35 79 2.935 13.501 5.028 + 1AsphC H36 80 2.924 13.418 4.879 + 1AsphC C45 81 2.913 13.637 4.866 + 1AsphC H37 82 2.956 13.722 4.922 + 1AsphC H38 83 2.932 13.648 4.758 + 1AsphC C46 84 2.763 13.648 4.896 + 1AsphC H39 85 2.737 13.637 5.002 + 1AsphC H40 86 2.712 13.564 4.845 + 1AsphC S1 87 2.693 13.810 4.846 + 1AsphC C47 88 2.758 13.927 4.972 + 1AsphC H41 89 2.748 13.887 5.074 + 1AsphC H42 90 2.863 13.948 4.946 + 1AsphC C48 91 2.688 14.063 4.985 + 1AsphC H43 92 2.657 14.082 4.881 + 1AsphC H44 93 2.763 14.139 5.010 + 1AsphC C49 94 2.570 14.081 5.082 + 1AsphC H45 95 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13.437 10.458 + 50AsphC C53 5595 3.804 13.583 10.308 + 50AsphC H54 5596 3.829 13.610 10.205 + 50AsphC H55 5597 3.709 13.632 10.329 + 50AsphC H56 5598 3.875 13.643 10.364 + 50AsphC H57 5599 4.032 13.267 10.461 + 50AsphC H58 5600 4.175 13.388 10.174 + 10.75000 10.75000 10.75000 diff --git a/testsuite/MDAnalysisTests/data/Asph.xtc b/testsuite/MDAnalysisTests/data/Asph.xtc new file mode 100644 index 00000000000..4e7e388016c Binary files /dev/null and b/testsuite/MDAnalysisTests/data/Asph.xtc differ diff --git a/testsuite/MDAnalysisTests/datafiles.py b/testsuite/MDAnalysisTests/datafiles.py index 898bd05b1ce..0dbd3459f49 100644 --- a/testsuite/MDAnalysisTests/datafiles.py +++ b/testsuite/MDAnalysisTests/datafiles.py @@ -179,6 +179,8 @@ "JaninArray", "LYSJaninArray", # time series of chi1/chi2 angles "PDB_rama", "PDB_janin", # for testing failures of Ramachandran and Janin classes "PDB_metal", # PDB with metal atoms + "Asph_gro", + "Asph_xtc", "BATArray", # time series of bond-angle-torsion coordinates array from Molecule_comments_header.mol2 # DOS line endings "WIN_PDB_multiframe", "WIN_DLP_HISTORY", "WIN_TRJ", "WIN_LAMMPSDUMP", "WIN_ARC", @@ -545,5 +547,7 @@ SDF_molecule = resource_filename(__name__, 'data/molecule.sdf') +Asph_gro = resource_filename(__name__, 'data/Asph.gro') +Asph_xtc = resource_filename(__name__, 'data/Asph.xtc') # This should be the last line: clean up namespace del resource_filename