From 7d71cbfc378e375db819ab126c8c647e1131fffd Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Wed, 6 Oct 2021 13:42:36 -0600 Subject: [PATCH 01/19] Add get_plane_normal function --- cmeutils/geometry.py | 29 +++++++++++++++++++++++++++++ 1 file changed, 29 insertions(+) create mode 100644 cmeutils/geometry.py diff --git a/cmeutils/geometry.py b/cmeutils/geometry.py new file mode 100644 index 0000000..63c4ca3 --- /dev/null +++ b/cmeutils/geometry.py @@ -0,0 +1,29 @@ +from numpy.linalg import svd + + +def get_plane_normal(points): + """Calculate the plane which best fits a cloud of points. + + Best fit is calculated using numpy's Singular Value Decomposition. + + Parameters + ---------- + points : numpy.ndarray, shape (N,3) + Coordinates (x,y,z) through which to fit a plane. Must be at least 3 + points. + + Returns + ------- + ctr : numpy.ndarray, shape (3,) + The center of the point cloud. + normal : numpy.ndarray, shape (3,) + The plane normal vector. A unit vector from the origin. + """ + assert points.shape[0] >= 3, "Need at least 3 points to calculate a plane." + ctr = points.mean(axis=0) + shiftpoints = points - ctr + U, S, Vt = svd(shiftpoints.T @ shiftpoints) + normal = U[:, -1] + return ctr, normal + + From 2bc5285e5e9cba7cd2f03592da63f9ba78db9c31 Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Wed, 6 Oct 2021 13:44:59 -0600 Subject: [PATCH 02/19] Add angle_between_vectors --- cmeutils/geometry.py | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) diff --git a/cmeutils/geometry.py b/cmeutils/geometry.py index 63c4ca3..9557f0d 100644 --- a/cmeutils/geometry.py +++ b/cmeutils/geometry.py @@ -27,3 +27,26 @@ def get_plane_normal(points): return ctr, normal +def angle_between_vectors(u, v): + """Calculate the angle between two vectors in degrees. + + If the angle is greater than 90 degrees, return the angle's supplement. + + Parameters + ---------- + u : np.ndarray, shape (3,) + Vector + v : np.ndarray, shape (3,) + Vector + + Returns + ------- + angle: float + Angle between u and v in degrees + """ + angle = np.rad2deg( + np.arccos(u.dot(v) / (np.linalg.norm(u) * np.linalg.norm(v))) + ) + if angle > 90: + return 180 - angle + return angle From 098879154c9928fb0bab52f00322a439bd2cb870 Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Wed, 6 Oct 2021 14:07:06 -0600 Subject: [PATCH 03/19] Add example snippet for visualizing the plane fit --- cmeutils/geometry.py | 32 ++++++++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) diff --git a/cmeutils/geometry.py b/cmeutils/geometry.py index 9557f0d..c23034f 100644 --- a/cmeutils/geometry.py +++ b/cmeutils/geometry.py @@ -6,6 +6,38 @@ def get_plane_normal(points): Best fit is calculated using numpy's Singular Value Decomposition. + Example + ------- + To visualize the plane fit in a Jupyter notebook:: + + %matplotlib notebook + import matplotlib.pyplot as plt + import numpy as np + + normal, ctr = get_plane_normal(points) + plt.figure() + ax = plt.subplot(111, projection='3d') + ax.scatter(points[:,0], points[:,1], points[:,2], color='b') + + # plot plane + xlim = ax.get_xlim() + ylim = ax.get_ylim() + xx, yy = np.meshgrid( + np.linspace(xlim[0], xlim[1], 3), np.linspace(ylim[0], ylim[1], 3) + ) + + d = -ctr.dot(normal) + ax.scatter(ctr[0], ctr[1], ctr[2], color='r') + z = (-normal[0] * xx - normal[1] * yy - d) * 1 / normal[2] + ax.plot_surface(xx, yy, z, alpha=0.5) + + ax.set_box_aspect(aspect = (1,1,1)) + ax.set_xlabel('x') + ax.set_ylabel('y') + ax.set_zlabel('z') + plt.show() + + Parameters ---------- points : numpy.ndarray, shape (N,3) From fa2f8dff985762ce9728038cf722f59a841633b1 Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Wed, 6 Oct 2021 14:13:31 -0600 Subject: [PATCH 04/19] Adjust docstring formatting --- cmeutils/gsd_utils.py | 34 +++++++++++++++++----------------- 1 file changed, 17 insertions(+), 17 deletions(-) diff --git a/cmeutils/gsd_utils.py b/cmeutils/gsd_utils.py index 6fbde08..0bdf21e 100644 --- a/cmeutils/gsd_utils.py +++ b/cmeutils/gsd_utils.py @@ -5,23 +5,25 @@ def get_type_position( - typename, - gsd_file=None, - snap=None, - gsd_frame=-1, - images=False): - """ - This function returns the positions of a particular particle - type from a frame of a gsd trajectory file or from a snapshot. + typename, + gsd_file=None, + snap=None, + gsd_frame=-1, + images=False +): + """Get the positions of a particle type. + + This function returns the positions of a particular particle type from a + frame of a gsd trajectory file or from a snapshot. Pass in either a gsd file or a snapshot, but not both. Parameters ---------- typename : str or list of str - Name of particles of which to get the positions - (found in gsd.hoomd.Snapshot.particles.types) - If you want the positions of multiple types, pass - in a list. Ex.) ['ca', 'c3'] + Name of particles of which to get the positions (found in + gsd.hoomd.Snapshot.particles.types) + If you want the positions of multiple types, pass in a list + e.g., ['ca', 'c3'] gsd_file : str, default None Filename of the gsd trajectory snap : gsd.hoomd.Snapshot, default None @@ -35,8 +37,7 @@ def get_type_position( Returns ------- numpy.ndarray(s) - Retruns a single array of positions or - arrays of positions and images + Returns an array of positions or arrays of positions and images """ snap = _validate_inputs(gsd_file, snap, gsd_frame) if isinstance(typename, str): @@ -63,8 +64,7 @@ def get_type_position( def get_all_types(gsd_file=None, snap=None, gsd_frame=-1): - """ - Returns all particle types in a hoomd trajectory + """Return all particle types in a hoomd trajectory. Parameters ---------- @@ -101,7 +101,7 @@ def snap_molecule_cluster(gsd_file=None, snap=None, gsd_frame=-1): Returns ------- - numpy array (N_particles,) + numpy.ndarray (N_particles,) """ snap = _validate_inputs(gsd_file, snap, gsd_frame) system = freud.AABBQuery.from_system(snap) From 160512f5f1209b73d662afd2b7242959f680467d Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Wed, 6 Oct 2021 14:29:05 -0600 Subject: [PATCH 05/19] Add snap_delete_types and get_pattern - get pattern is a little confusing for how it would be used perhaps I should make it a private function. I plan to add an example of its use soon. --- cmeutils/gsd_utils.py | 70 +++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 70 insertions(+) diff --git a/cmeutils/gsd_utils.py b/cmeutils/gsd_utils.py index 0bdf21e..403f8b6 100644 --- a/cmeutils/gsd_utils.py +++ b/cmeutils/gsd_utils.py @@ -133,3 +133,73 @@ def _validate_inputs(gsd_file, snap, gsd_frame): elif snap: assert isinstance(snap, gsd.hoomd.Snapshot) return snap + + +def snap_delete_types(snap, delete_types): + """Create a new snapshot with certain particle types deleted. + + Reads in a snapshot and writes the information (excluding delete_types) to + a new snapshot. Does not change the original snapshot. + + Information written: + - particles (N, types, position, typeid, image) + - configuration (box) + - bonds (N, group) + + Parameters + ---------- + snap : gsd.hoomd.Snapshot + The snapshot to read in + + Returns + ------- + gsd.hoomd.Snapshot + The new snapshot with particles deleted. + """ + new_snap = gsd.hoomd.Snapshot() + delete_ids = [snap.particles.types.index(i) for i in delete_types] + selection = np.where(~np.isin(snap.particles.typeid, delete_ids))[0] + new_snap.particles.N = len(selection) + new_snap.particles.types = [ + i for i in snap.particles.types if i not in delete_types + ] + typeid_map = { + i:new_snap.particles.types.index(e) + for i, e in enumerate(snap.particles.types) + if e in new_snap.particles.types + } + new_snap.particles.position = snap.particles.position[selection] + new_snap.particles.image = snap.particles.image[selection] + new_snap.particles.typeid = np.vectorize(typeid_map.get)( + snap.particles.typeid[selection] + ) + new_snap.configuration.box = snap.configuration.box + inds = {e:i for i, e in enumerate(selection)} + new_snap.bonds.group = np.vectorize(inds.get)( + snap.bonds.group[np.isin(snap.bonds.group,selection).all(axis=1)] + ) + new_snap.bonds.N = len(new_snap.bonds.group) + new_snap.validate() + return new_snap + + +def get_pattern(N, pattern): + """Scale a pattern out to length N. + + N must be evenly divisible by len(pattern). + + Parameters + ---------- + N : int + Length to which to scale out the pattern. + pattern : np.ndarray, (n,) + Array of ones and zeros, e.g. [1,0,1,1], where the ones are indices to + include in the pattern and zeroes are indices to exclude. + + Returns + ------- + list of np.ndarray + list of arrays of indices to be included if pattern is scaled out + """ + chunks = np.split(np.arange(N), N//len(pattern)) + return [chunk[np.where(pattern==1)] for chunk in chunks] From 7748139b5b4be0e12898c19ad0f712f91a848eca Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Mon, 18 Oct 2021 16:05:38 -0600 Subject: [PATCH 06/19] Remove get_pattern function --- cmeutils/gsd_utils.py | 22 ---------------------- 1 file changed, 22 deletions(-) diff --git a/cmeutils/gsd_utils.py b/cmeutils/gsd_utils.py index 403f8b6..f552a0f 100644 --- a/cmeutils/gsd_utils.py +++ b/cmeutils/gsd_utils.py @@ -181,25 +181,3 @@ def snap_delete_types(snap, delete_types): new_snap.bonds.N = len(new_snap.bonds.group) new_snap.validate() return new_snap - - -def get_pattern(N, pattern): - """Scale a pattern out to length N. - - N must be evenly divisible by len(pattern). - - Parameters - ---------- - N : int - Length to which to scale out the pattern. - pattern : np.ndarray, (n,) - Array of ones and zeros, e.g. [1,0,1,1], where the ones are indices to - include in the pattern and zeroes are indices to exclude. - - Returns - ------- - list of np.ndarray - list of arrays of indices to be included if pattern is scaled out - """ - chunks = np.split(np.arange(N), N//len(pattern)) - return [chunk[np.where(pattern==1)] for chunk in chunks] From 8dd812ca4f4ce069d1ae26b18b28c71687035c46 Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Mon, 18 Oct 2021 16:06:21 -0600 Subject: [PATCH 07/19] Add numpy import --- cmeutils/geometry.py | 1 + 1 file changed, 1 insertion(+) diff --git a/cmeutils/geometry.py b/cmeutils/geometry.py index c23034f..3b4ccf1 100644 --- a/cmeutils/geometry.py +++ b/cmeutils/geometry.py @@ -1,3 +1,4 @@ +import numpy as np from numpy.linalg import svd From 13dc2050a056dff04a3e9dfc739425804b3d910a Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Mon, 18 Oct 2021 16:31:56 -0600 Subject: [PATCH 08/19] Add bonded snap to test delete types with bonds --- cmeutils/gsd_utils.py | 13 ++++++++----- cmeutils/tests/base_test.py | 6 ++++++ cmeutils/tests/test_gsd.py | 14 ++++++++++++-- 3 files changed, 26 insertions(+), 7 deletions(-) diff --git a/cmeutils/gsd_utils.py b/cmeutils/gsd_utils.py index f552a0f..ac952af 100644 --- a/cmeutils/gsd_utils.py +++ b/cmeutils/gsd_utils.py @@ -174,10 +174,13 @@ def snap_delete_types(snap, delete_types): snap.particles.typeid[selection] ) new_snap.configuration.box = snap.configuration.box - inds = {e:i for i, e in enumerate(selection)} - new_snap.bonds.group = np.vectorize(inds.get)( - snap.bonds.group[np.isin(snap.bonds.group,selection).all(axis=1)] - ) - new_snap.bonds.N = len(new_snap.bonds.group) + if snap.bonds.N > 0: + bonds = np.isin(snap.bonds.group, selection).all(axis=1) + if bonds.any(): + inds = {e:i for i, e in enumerate(selection)} + new_snap.bonds.group = np.vectorize(inds.get)( + snap.bonds.group[bonds] + ) + new_snap.bonds.N = len(new_snap.bonds.group) new_snap.validate() return new_snap diff --git a/cmeutils/tests/base_test.py b/cmeutils/tests/base_test.py index eec374e..3b918d6 100644 --- a/cmeutils/tests/base_test.py +++ b/cmeutils/tests/base_test.py @@ -31,6 +31,12 @@ def snap(self, gsdfile): snap = f[-1] return snap + @pytest.fixture + def snap_bond(self, gsdfile_bond): + with gsd.hoomd.open(name=gsdfile_bond, mode="rb") as f: + snap = f[-1] + return snap + def create_frame(i, add_bonds, images, seed=42): np.random.seed(seed) diff --git a/cmeutils/tests/test_gsd.py b/cmeutils/tests/test_gsd.py index 1146b2d..8908668 100644 --- a/cmeutils/tests/test_gsd.py +++ b/cmeutils/tests/test_gsd.py @@ -2,8 +2,10 @@ import pytest from base_test import BaseTest -from cmeutils.gsd_utils import get_type_position, snap_molecule_cluster -from cmeutils.gsd_utils import get_all_types, _validate_inputs +from cmeutils.gsd_utils import ( + get_type_position, snap_molecule_cluster, get_all_types, _validate_inputs, + snap_delete_types +) class TestGSD(BaseTest): @@ -44,3 +46,11 @@ def test_get_all_types(self, gsdfile): def test_snap_molecule_cluster(self, gsdfile_bond): cluster = snap_molecule_cluster(gsd_file=gsdfile_bond) assert np.array_equal(cluster, [0, 1, 0, 1, 2]) + + def test_snap_delete_types(self, snap): + new_snap = snap_delete_types(snap, "A") + assert "A" not in new_snap.particles.types + + def test_snap_delete_types_bonded(self, snap_bond): + new_snap = snap_delete_types(snap_bond, "A") + assert "A" not in new_snap.particles.types From 5732eabddaa950a7c444a76c64248eb0fad07f85 Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Tue, 19 Oct 2021 10:57:33 -0600 Subject: [PATCH 09/19] Add BB bond --- cmeutils/tests/base_test.py | 15 ++++++++++----- 1 file changed, 10 insertions(+), 5 deletions(-) diff --git a/cmeutils/tests/base_test.py b/cmeutils/tests/base_test.py index 3b918d6..28a5c71 100644 --- a/cmeutils/tests/base_test.py +++ b/cmeutils/tests/base_test.py @@ -48,10 +48,10 @@ def create_frame(i, add_bonds, images, seed=42): s.particles.position = np.random.random(size=(5, 3)) s.configuration.box = [3, 3, 3, 0, 0, 0] if add_bonds: - s.bonds.N = 2 - s.bonds.types = ["AB"] - s.bonds.typeid = [0, 0] - s.bonds.group = [[0, 2], [1, 3]] + s.bonds.N = 3 + s.bonds.types = ["AB", "BB"] + s.bonds.typeid = [0, 0, 1] + s.bonds.group = [[0, 2], [1, 3], [3, 4]] if images: s.particles.image = np.full(shape=(5,3), fill_value=i) else: @@ -62,4 +62,9 @@ def create_frame(i, add_bonds, images, seed=42): def create_gsd(filename, add_bonds=False, images=False): with gsd.hoomd.open(name=filename, mode="wb") as f: - f.extend((create_frame(i, add_bonds=add_bonds, images=images) for i in range(10))) + f.extend( + [ + create_frame(i, add_bonds=add_bonds, images=images) + for i in range(10) + ] + ) From 7eaa6a77c44bc51385a4f344da7235c9fda12ea6 Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Tue, 19 Oct 2021 10:58:47 -0600 Subject: [PATCH 10/19] Update snap molecule cluster test --- cmeutils/tests/test_gsd.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmeutils/tests/test_gsd.py b/cmeutils/tests/test_gsd.py index 8908668..f3e7a9f 100644 --- a/cmeutils/tests/test_gsd.py +++ b/cmeutils/tests/test_gsd.py @@ -45,7 +45,7 @@ def test_get_all_types(self, gsdfile): def test_snap_molecule_cluster(self, gsdfile_bond): cluster = snap_molecule_cluster(gsd_file=gsdfile_bond) - assert np.array_equal(cluster, [0, 1, 0, 1, 2]) + assert np.array_equal(cluster, [1, 0, 1, 0, 0]) def test_snap_delete_types(self, snap): new_snap = snap_delete_types(snap, "A") From 359d479a571d84c1a60496f50d6c7c14be310573 Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Tue, 19 Oct 2021 11:02:52 -0600 Subject: [PATCH 11/19] Add test skeleton --- cmeutils/tests/test_geometry.py | 13 +++++++++++++ 1 file changed, 13 insertions(+) create mode 100644 cmeutils/tests/test_geometry.py diff --git a/cmeutils/tests/test_geometry.py b/cmeutils/tests/test_geometry.py new file mode 100644 index 0000000..9099c3d --- /dev/null +++ b/cmeutils/tests/test_geometry.py @@ -0,0 +1,13 @@ +import numpy as np +import pytest + +from base_test import BaseTest +from cmeutils.geometry import get_plane_normal, angle_between_vectors + + +class TestGeometry(BaseTest): + def test_get_plane_normal(self): + pass + + def test_angle_between_vectors(self): + pass From f07ca8b412fdc4160c5f0cdc0ececb172b2f3064 Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Tue, 19 Oct 2021 11:16:01 -0600 Subject: [PATCH 12/19] Add tests --- cmeutils/tests/test_geometry.py | 21 +++++++++++++++++++-- 1 file changed, 19 insertions(+), 2 deletions(-) diff --git a/cmeutils/tests/test_geometry.py b/cmeutils/tests/test_geometry.py index 9099c3d..a7189bc 100644 --- a/cmeutils/tests/test_geometry.py +++ b/cmeutils/tests/test_geometry.py @@ -7,7 +7,24 @@ class TestGeometry(BaseTest): def test_get_plane_normal(self): - pass + points = np.array( + [[ -6.2895217, -12.332656 , -13.624254 ], + [ -6.6731234, -12.346686 , -13.5787945], + [ -6.828023 , -11.994795 , -13.309965 ], + [ -6.3998036, -11.814078 , -13.244863 ], + [ -6.1292906, -12.02033 , -13.428385 ]] + ) + ctr, norm = get_plane_normal(points) + assert np.allclose(ctr, np.array([-6.4639525, -12.101709, -13.437253])) + assert np.allclose(norm, np.array([0.1170466, -0.5699933, 0.8132698])) + + with pytest.raises(AssertionError): + get_plane_normal(points[:2]) def test_angle_between_vectors(self): - pass + assert np.isclose( + 90, angle_between_vectors(np.array([1,0,0]),np.array([0,1,0])) + ) + assert np.isclose( + 0, angle_between_vectors(np.array([1,0,0]),np.array([-1,0,0])) + ) From 8d91d114a9970015b657efd72d323c0c13177c96 Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Tue, 19 Oct 2021 11:20:16 -0600 Subject: [PATCH 13/19] Simplify test example - use an example that is easy to know the answer to --- cmeutils/tests/test_geometry.py | 13 ++++++------- 1 file changed, 6 insertions(+), 7 deletions(-) diff --git a/cmeutils/tests/test_geometry.py b/cmeutils/tests/test_geometry.py index a7189bc..c0d3857 100644 --- a/cmeutils/tests/test_geometry.py +++ b/cmeutils/tests/test_geometry.py @@ -8,15 +8,14 @@ class TestGeometry(BaseTest): def test_get_plane_normal(self): points = np.array( - [[ -6.2895217, -12.332656 , -13.624254 ], - [ -6.6731234, -12.346686 , -13.5787945], - [ -6.828023 , -11.994795 , -13.309965 ], - [ -6.3998036, -11.814078 , -13.244863 ], - [ -6.1292906, -12.02033 , -13.428385 ]] + [[ 1, 0, 0], + [ 0, 1, 0], + [-1, 0, 0], + [ 0,-1, 0]] ) ctr, norm = get_plane_normal(points) - assert np.allclose(ctr, np.array([-6.4639525, -12.101709, -13.437253])) - assert np.allclose(norm, np.array([0.1170466, -0.5699933, 0.8132698])) + assert np.allclose(ctr, np.array([0, 0, 0])) + assert np.allclose(norm, np.array([0, 0, 1])) with pytest.raises(AssertionError): get_plane_normal(points[:2]) From 6ff1abaaa3ab444d6769b6dbc577dbbab679b5cd Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Tue, 19 Oct 2021 14:57:44 -0600 Subject: [PATCH 14/19] Add option to return the angle regardless - per suggestion of @chrisjonesBSU --- cmeutils/geometry.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/cmeutils/geometry.py b/cmeutils/geometry.py index 3b4ccf1..167e031 100644 --- a/cmeutils/geometry.py +++ b/cmeutils/geometry.py @@ -60,17 +60,19 @@ def get_plane_normal(points): return ctr, normal -def angle_between_vectors(u, v): +def angle_between_vectors(u, v, min_angle=True): """Calculate the angle between two vectors in degrees. - If the angle is greater than 90 degrees, return the angle's supplement. - Parameters ---------- u : np.ndarray, shape (3,) Vector v : np.ndarray, shape (3,) Vector + min_angle : bool, default True + Whether to return the supplement if the angle is greater than 90 + degrees. Useful for calculating the minimum angle between the normal + vectors of planes as direction doesn't matter. Returns ------- @@ -80,6 +82,6 @@ def angle_between_vectors(u, v): angle = np.rad2deg( np.arccos(u.dot(v) / (np.linalg.norm(u) * np.linalg.norm(v))) ) - if angle > 90: + if angle > 90 and min_angle: return 180 - angle return angle From 4a31ad0e05a3141b5fb3fd6d227f24a13abf1cfd Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Tue, 19 Oct 2021 16:03:13 -0600 Subject: [PATCH 15/19] Add order_parameter function --- cmeutils/structure.py | 92 +++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 92 insertions(+) diff --git a/cmeutils/structure.py b/cmeutils/structure.py index 635e9cc..ccdc53e 100644 --- a/cmeutils/structure.py +++ b/cmeutils/structure.py @@ -145,3 +145,95 @@ def gsd_rdf( normalization = post_filter / pre_filter if exclude_bonded else 1 return rdf, normalization + + +def order_parameter(aa_gsd, cg_gsd, mapping, r_max, a_max, large=6, start=-10): + """Calculate the order parameter of a system. + + The order parameter is used to describe the proportion of structures in + "large" clusters. The clustering takes into account the distance between + centers and angles between planes of structures and only considers neighbors + within the angle and distance cutoffs. This clustering metric has been used + in our previous work to quantify ordering in perylene + (DOI:10.1021/acsomega.6b00371) and thiophenes in p3ht + (DOI:10.3390/polym10121305). + + In an attempt to be more transferrable, this functions relies on GRiTS + (https://github.com/cmelab/grits) to handle the finding and mapping of + structures within the atomistic system. + + Example:: + + from grits import CG_System + from grits.utils import amber_dict + + gsdfile = "trajectory.gsd" + cg_gsdfile = "cg-trajectory.gsd" + system = CG_System( + gsdfile, + beads={"_B" : "c1cscc1"}, + conversion_dict=amber_dict + ) + mapping = system.mapping["_B...c1cscc1"] + system.save(cg_gsdfile) + order, _ = order_parameter(gsdfile, cg_gsdfile, mapping, r_max, a_max) + + Parameters + ---------- + aa_gsd : str + Path to the atomistic gsd file + cg_gsd : str + Path to the coarse-grain gsd file + mapping : list of numpy.ndarray + List of arrays containing indices of atomistic particles which map to + each coarse-grain bead + r_max : float + Cut-off distance for the order parameter analysis + a_max : float + Cut-off angle for the order parameter analysis + large : int, default 6 + The number of "beads" needed for a cluster to be considered "large" + start : int, default -10 + The starting frame of the gsdfiles. + + Returns + ------- + order : list of float + Order parameter for each frame analyzed from the trajectory. + cl_idx : list of numpy.ndarray + The cluster index of each coarse-grain bead. See + freud.cluster.Cluster.cluster_idx + """ + order = [] + cl_idx = [] + with gsd.hoomd.open(aa_gsd) as aa_f, gsd.hoomd.open(cg_gsd) as cg_f: + for aa_snap, cg_snap in zip(aa_f[start:], cg_f[start:]): + f_box = freud.box.Box.from_box(aa_snap.configuration.box) + unwrap_xyz = f_box.unwrap( + aa_snap.particles.position, aa_snap.particles.image + ) + aq = freud.locality.AABBQuery.from_system(cg_snap) + n_list = aq.query( + cg_snap.particles.position, + query_args={"exclude_ii":True, "r_max": r_max} + ).toNeighborList() + + vec_point = [ + get_plane_normal(unwrap_xyz[mapping[i]])[1] + for i in n_list.point_indices + ] + vec_querypoint = [ + get_plane_normal(unwrap_xyz[mapping[i]])[1] + for i in n_list.query_point_indices + ] + n_list.filter([ + angle_between_vectors(i,j) < a_max + for i,j in zip(vec_point, vec_querypoint) + ]) + cl = freud.cluster.Cluster() + cl.compute(cg_snap, neighbors=n_list) + n_large = sum([len(i) for i in cl.cluster_keys if len(i) >= large]) + n_total = cg_snap.particles.N + order.append(n_large / n_total) + cl_idx.append(cl.cluster_idx) + return order, cl_idx From 7d97580f9f747fc0632397119451cfec3015fb9a Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Tue, 19 Oct 2021 16:32:35 -0600 Subject: [PATCH 16/19] Add test for order parameter --- cmeutils/tests/test_structure.py | 14 +++++++++++++- 1 file changed, 13 insertions(+), 1 deletion(-) diff --git a/cmeutils/tests/test_structure.py b/cmeutils/tests/test_structure.py index 8f8b83c..12bfef2 100644 --- a/cmeutils/tests/test_structure.py +++ b/cmeutils/tests/test_structure.py @@ -3,7 +3,8 @@ import numpy as np from cmeutils.tests.base_test import BaseTest -from cmeutils.structure import gsd_rdf, get_quaternions +from cmeutils.structure import gsd_rdf, get_quaternions, order_parameter + class TestStructure(BaseTest): def test_gsd_rdf(self, gsdfile_bond): @@ -28,3 +29,14 @@ def test_get_quaternions(self): qs = get_quaternions() assert len(qs) == 20 assert len(qs[0]) == 4 + + def test_order_parameter(self, p3ht_gsd, p3ht_cg_gsd, mapping): + r_max = 2 + a_max = 30 + + order, cl_idx = order_parameter( + p3ht_gsd, p3ht_cg_gsd, mapping, r_max, a_max + ) + + assert np.isclose(order[0], 0.33125) + assert len(cl_idx[0]) == 160 From 9c59a94b88639624254794e2f0da17e90f3cfcc6 Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Tue, 19 Oct 2021 16:33:04 -0600 Subject: [PATCH 17/19] Add import for geometry functions --- cmeutils/structure.py | 1 + 1 file changed, 1 insertion(+) diff --git a/cmeutils/structure.py b/cmeutils/structure.py index ccdc53e..5f1642f 100644 --- a/cmeutils/structure.py +++ b/cmeutils/structure.py @@ -5,6 +5,7 @@ from rowan import vector_vector_rotation from cmeutils import gsd_utils +from cmeutils.geometry import get_plane_normal, angle_between_vectors def get_quaternions(n_views = 20): From 087a550568bd51c7b0790e6e01d0c765df842444 Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Tue, 19 Oct 2021 16:33:15 -0600 Subject: [PATCH 18/19] Add pytest fixtures for order_parameter --- cmeutils/tests/base_test.py | 17 ++++++++++++++++- 1 file changed, 16 insertions(+), 1 deletion(-) diff --git a/cmeutils/tests/base_test.py b/cmeutils/tests/base_test.py index 28a5c71..8ce469e 100644 --- a/cmeutils/tests/base_test.py +++ b/cmeutils/tests/base_test.py @@ -1,11 +1,14 @@ +from os import path import pytest import tempfile -import gsd import gsd.hoomd import numpy as np +asset_dir = path.join(path.dirname(__file__), "assets") + + class BaseTest: @pytest.fixture def gsdfile(self, tmp_path): @@ -37,6 +40,18 @@ def snap_bond(self, gsdfile_bond): snap = f[-1] return snap + @pytest.fixture + def p3ht_gsd(self): + return path.join(asset_dir, "p3ht.gsd") + + @pytest.fixture + def p3ht_cg_gsd(self): + return path.join(asset_dir, "p3ht-cg.gsd") + + @pytest.fixture + def mapping(self): + return np.loadtxt(path.join(asset_dir, "mapping.txt"), dtype=int) + def create_frame(i, add_bonds, images, seed=42): np.random.seed(seed) From ce13fc79d419acb85ffaad50be0f5bfaa0b1defd Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Tue, 19 Oct 2021 16:34:02 -0600 Subject: [PATCH 19/19] Add test assets files for order parameter --- cmeutils/tests/assets/mapping.txt | 160 ++++++++++++++++++++++++++++++ cmeutils/tests/assets/p3ht-cg.gsd | Bin 0 -> 10459 bytes cmeutils/tests/assets/p3ht.gsd | Bin 0 -> 539337 bytes 3 files changed, 160 insertions(+) create mode 100644 cmeutils/tests/assets/mapping.txt create mode 100644 cmeutils/tests/assets/p3ht-cg.gsd create mode 100644 cmeutils/tests/assets/p3ht.gsd diff --git a/cmeutils/tests/assets/mapping.txt b/cmeutils/tests/assets/mapping.txt new file mode 100644 index 0000000..56c27f3 --- /dev/null +++ b/cmeutils/tests/assets/mapping.txt @@ -0,0 +1,160 @@ +1 0 4 3 2 +27 26 28 31 29 +52 51 53 56 54 +62 58 63 69 67 +102 101 103 106 104 +112 108 113 119 117 +152 151 153 156 154 +162 158 163 169 167 +202 201 203 206 204 +212 208 213 219 217 +252 251 253 256 254 +262 258 263 269 267 +302 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