From 47461c9afda897bb893cea9151d1ad03c2cdb120 Mon Sep 17 00:00:00 2001 From: Ian Kenney Date: Sat, 25 Jul 2020 19:03:30 -0700 Subject: [PATCH 01/13] Implemented extraction of chains from DMS formats Used PDBParser as a reference --- package/MDAnalysis/topology/DMSParser.py | 37 +++++++++++++----------- 1 file changed, 20 insertions(+), 17 deletions(-) diff --git a/package/MDAnalysis/topology/DMSParser.py b/package/MDAnalysis/topology/DMSParser.py index 42515792e0f..fd834749a5f 100644 --- a/package/MDAnalysis/topology/DMSParser.py +++ b/package/MDAnalysis/topology/DMSParser.py @@ -45,7 +45,7 @@ import os from . import guessers -from .base import TopologyReaderBase, squash_by +from .base import TopologyReaderBase, squash_by, change_squash from ..core.topology import Topology from ..core.topologyattrs import ( Atomids, @@ -139,8 +139,8 @@ def dict_factory(cursor, row): ''.format(attrname)) vals = cur.fetchall() except sqlite3.DatabaseError: - errmsg = "Failed reading the atoms from DMS Database" - raise IOError(errmsg) from None + raise IOError( + "Failed reading the atoms from DMS Database") else: attrs[attrname] = np.array(vals, dtype=dt) @@ -149,8 +149,7 @@ def dict_factory(cursor, row): cur.execute('SELECT * FROM bond') bonds = cur.fetchall() except sqlite3.DatabaseError: - errmsg = "Failed reading the bonds from DMS Database" - raise IOError(errmsg) from None + raise IOError("Failed reading the bonds from DMS Database") else: bondlist = [] bondorder = {} @@ -176,23 +175,27 @@ def dict_factory(cursor, row): topattrs.append(Atomtypes(atomtypes, guessed=True)) # Residues - atom_residx, res_resids, (res_resnames, res_segids) = squash_by( - attrs['resid'], attrs['resname'], attrs['segid']) + + atom_residx, (res_resids, res_resnames, res_segids) = change_squash( + (attrs['resid'], attrs['resname'], attrs['chain']), (attrs['resid'], attrs['resname'], attrs['chain'])) + n_residues = len(res_resids) topattrs.append(Resids(res_resids)) - topattrs.append(Resnums(res_resids.copy())) topattrs.append(Resnames(res_resnames)) - # Segments - res_segidx, seg_segids = squash_by( - res_segids)[:2] - topattrs.append(Segids(seg_segids)) - - # Bonds - topattrs.append(Bonds(attrs['bond'])) - - top = Topology(len(attrs['id']), len(res_resids), len(seg_segids), + + if any(res_segids) and not any(val == None for val in res_segids): + res_segidx, (res_segids,) = change_squash((res_segids,), (res_segids,)) + n_segments = len(res_segids) + topattrs.append(Segids(res_segids)) + else: + n_segments = 1 + attrs.append(Segids(np.array(['SYSTEM'], dtype=object))) + res_segidx = None + + top = Topology(len(attrs['id']), n_residues, n_segments, attrs=topattrs, atom_resindex=atom_residx, residue_segindex=res_segidx) return top + From 1df6d91bfce88da08b80ad839ace9700194d9f99 Mon Sep 17 00:00:00 2001 From: Ian Kenney Date: Sat, 25 Jul 2020 22:27:33 -0700 Subject: [PATCH 02/13] Accidentally removed bond information --- package/MDAnalysis/topology/DMSParser.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/package/MDAnalysis/topology/DMSParser.py b/package/MDAnalysis/topology/DMSParser.py index fd834749a5f..c72a12aad2d 100644 --- a/package/MDAnalysis/topology/DMSParser.py +++ b/package/MDAnalysis/topology/DMSParser.py @@ -192,6 +192,8 @@ def dict_factory(cursor, row): attrs.append(Segids(np.array(['SYSTEM'], dtype=object))) res_segidx = None + topattrs.append(Bonds(attrs['bond'])) + top = Topology(len(attrs['id']), n_residues, n_segments, attrs=topattrs, atom_resindex=atom_residx, From 5cfb0f7a02b6e28bb080643eb716bd983e48d872 Mon Sep 17 00:00:00 2001 From: Ian Kenney Date: Sun, 26 Jul 2020 00:28:01 -0700 Subject: [PATCH 03/13] DMS databases contain chains and segids Should keep using segids to avoid confusion --- package/MDAnalysis/topology/DMSParser.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/package/MDAnalysis/topology/DMSParser.py b/package/MDAnalysis/topology/DMSParser.py index c72a12aad2d..bf1e733b1f7 100644 --- a/package/MDAnalysis/topology/DMSParser.py +++ b/package/MDAnalysis/topology/DMSParser.py @@ -176,10 +176,11 @@ def dict_factory(cursor, row): # Residues - atom_residx, (res_resids, res_resnames, res_segids) = change_squash( - (attrs['resid'], attrs['resname'], attrs['chain']), (attrs['resid'], attrs['resname'], attrs['chain'])) + atom_residx, (res_resids, res_resnums, res_resnames, res_segids) = change_squash( + (attrs['resid'], attrs['resname'], attrs['segid']), (attrs['resid'], attrs['resid'].copy(), attrs['resname'], attrs['segid'])) n_residues = len(res_resids) topattrs.append(Resids(res_resids)) + topattrs.append(Resnums(res_resnums)) topattrs.append(Resnames(res_resnames)) From e0b6aef7222d4e55d4914e7a62d6f80a9b4c1cd5 Mon Sep 17 00:00:00 2001 From: Ian Kenney Date: Sun, 26 Jul 2020 15:53:32 -0700 Subject: [PATCH 04/13] Properly split repeating segids ["A", "B", "A"] -> ["A", "B"] --- package/MDAnalysis/topology/DMSParser.py | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/package/MDAnalysis/topology/DMSParser.py b/package/MDAnalysis/topology/DMSParser.py index bf1e733b1f7..ddeb5712307 100644 --- a/package/MDAnalysis/topology/DMSParser.py +++ b/package/MDAnalysis/topology/DMSParser.py @@ -186,6 +186,15 @@ def dict_factory(cursor, row): if any(res_segids) and not any(val == None for val in res_segids): res_segidx, (res_segids,) = change_squash((res_segids,), (res_segids,)) + + unique_segments = np.unique(res_segids) + idx2segment = {idx : res_segids[idx] for idx in res_segidx} + res_segids = unique_segments + new_indices = {segid : newidx for newidx, segid in enumerate(unique_segments)} + + move_to_new_index = lambda idx : new_indices[idx2segment[idx]] + res_segidx = np.array([move_to_new_index(idx) for idx in res_segidx]) + n_segments = len(res_segids) topattrs.append(Segids(res_segids)) else: From 28d4d8cc845b34f07ab0701c44edad3e1b7d6d12 Mon Sep 17 00:00:00 2001 From: Ian Kenney Date: Sun, 26 Jul 2020 15:55:03 -0700 Subject: [PATCH 05/13] New DMS file that includes multiple segids Derived from adk_closed.dms and edited in sqlite3 UPDATE particle SET segid = "CORE"; UPDATE particle SET segid = "NMP" WHERE resid BETWEEN 30 AND 59; UPDATE particle SET segid = "LID" WHERE resid BETWEEN 122 AND 159; where the domain definitions can be found in: Seyler SL, Kumar A, Thorpe MF, Beckstein O (2015) Path Similarity Analysis: A Method for Quantifying Macromolecular Pathways. 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'data/1grm_elNemo_mode7.pdb.bz2') DMS = resource_filename(__name__, 'data/adk_closed.dms') +DMS_DOMAINS = resource_filename(__name__, 'data/adk_closed_domains.dms') CONECT = resource_filename(__name__, 'data/1hvr.pdb') From 92f367d690b41305593bc05197d4a67a9384681f Mon Sep 17 00:00:00 2001 From: Ian Kenney Date: Sun, 26 Jul 2020 15:57:39 -0700 Subject: [PATCH 06/13] Modified atom selections in test_dms.py Added new selections in test_dms.py and relabeled previous selections --- .../MDAnalysisTests/topology/test_dms.py | 22 ++++++++++++------- 1 file changed, 14 insertions(+), 8 deletions(-) diff --git a/testsuite/MDAnalysisTests/topology/test_dms.py b/testsuite/MDAnalysisTests/topology/test_dms.py index 3bc78bedf40..7e44cf98f51 100644 --- a/testsuite/MDAnalysisTests/topology/test_dms.py +++ b/testsuite/MDAnalysisTests/topology/test_dms.py @@ -23,19 +23,19 @@ import MDAnalysis as mda from MDAnalysisTests.topology.base import ParserBase -from MDAnalysisTests.datafiles import DMS +from MDAnalysisTests.datafiles import DMS_DOMAINS class TestDMSParser(ParserBase): parser = mda.topology.DMSParser.DMSParser - ref_filename = DMS + ref_filename = DMS_DOMAINS expected_attrs = ['ids', 'names', 'bonds', 'charges', 'masses', 'resids', 'resnames', 'segids', 'chainIDs', 'atomnums'] guessed_attrs = ['types'] expected_n_atoms = 3341 expected_n_residues = 214 - expected_n_segments = 1 + expected_n_segments = 3 def test_number_of_bonds(self, top): assert len(top.bonds.values) == 3365 @@ -50,8 +50,14 @@ def test_atomsels(self, filename): s1 = u.select_atoms("resid 33") assert len(s1) == 12 - s2 = u.select_atoms("segid 4AKE") - assert len(s2) == 3341 - - s3 = u.select_atoms("resname ALA") - assert len(s3) == 190 + s2 = u.select_atoms("segid NMP") + assert len(s2) == 437 + + s3 = u.select_atoms("segid LID") + assert len(s3) == 598 + + s4 = u.select_atoms("segid CORE") + assert len(s4) == 2306 + + s5 = u.select_atoms("resname ALA") + assert len(s5) == 190 From 5769e972555d8e09763b23458fceb1b50cd6c049 Mon Sep 17 00:00:00 2001 From: Ian Kenney Date: Sun, 26 Jul 2020 16:43:52 -0700 Subject: [PATCH 07/13] Added DMS_DOMAINS to __all__ --- testsuite/MDAnalysisTests/datafiles.py | 1 + 1 file changed, 1 insertion(+) diff --git a/testsuite/MDAnalysisTests/datafiles.py b/testsuite/MDAnalysisTests/datafiles.py index ceff1dda9da..19e675bcebc 100644 --- a/testsuite/MDAnalysisTests/datafiles.py +++ b/testsuite/MDAnalysisTests/datafiles.py @@ -115,6 +115,7 @@ "PDB_HOLE", # gramicidin A "MULTIPDB_HOLE", # gramicidin A, normal mode 7 from ElNemo "DMS", + "DMS_DOMAINS", # ADK closed with multiple segids "CONECT", # HIV Reverse Transcriptase with inhibitor "TRZ", "TRZ_psf", "TRIC", From f89e5b6c8aa5da765abc5f09369638c153abdf8f Mon Sep 17 00:00:00 2001 From: Ian Kenney Date: Mon, 27 Jul 2020 14:07:55 -0700 Subject: [PATCH 08/13] Case where segids are empty strings --- package/MDAnalysis/topology/DMSParser.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/package/MDAnalysis/topology/DMSParser.py b/package/MDAnalysis/topology/DMSParser.py index ddeb5712307..46af644fd66 100644 --- a/package/MDAnalysis/topology/DMSParser.py +++ b/package/MDAnalysis/topology/DMSParser.py @@ -199,7 +199,7 @@ def dict_factory(cursor, row): topattrs.append(Segids(res_segids)) else: n_segments = 1 - attrs.append(Segids(np.array(['SYSTEM'], dtype=object))) + topattrs.append(Segids(np.array(['SYSTEM'], dtype=object))) res_segidx = None topattrs.append(Bonds(attrs['bond'])) From 67dc66a4cc4ce508525b86e677bcd986c1d31c64 Mon Sep 17 00:00:00 2001 From: Ian Kenney Date: Mon, 27 Jul 2020 14:08:35 -0700 Subject: [PATCH 09/13] Added DMS with no segid --- .../data/adk_closed_no_segid.dms | Bin 0 -> 348160 bytes testsuite/MDAnalysisTests/datafiles.py | 2 ++ .../MDAnalysisTests/topology/test_dms.py | 21 +++++++++++++++++- 3 files changed, 22 insertions(+), 1 deletion(-) create mode 100644 testsuite/MDAnalysisTests/data/adk_closed_no_segid.dms diff --git 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z7oU()2+N4Vqi#JWn|c)e|M7L90R>>?zdUt9m279~PT#B@lkk7I% zc#Qo2@%1iP3GsbI2h*IFQ&`uM%#Qz&Wbh&Ae^?2j&8DM-)6xGhT?6!g9*1eW_eTFk zBq&PdX%w~oSEu>>>I3V)TK{L10R8vGWs1Z_an)|ESCCID$lBT>1c84f#yrOQ?}^Kl z@RnT*pKF?||HmXC!DTu*0OQ$-^xqSgi8rH#5G{PBouELO9}Kr7Kr+<-V>}~A%b7lKgZk(Y0xGP>IuX z6>=xkt;c0&FtqL-Qh9^6*}i3Cyi)UEDhOECx#3jTK8HX%&({ku(`H6x z>A@I}Q~Yn-!{(}Ds!P{L$gArzn+YB;JhBVGQ2$*vmyF*>tGUj{FT`qge&?J?brWmVQbAFe zna+i8@0ICgS5P2abo`pwwjEFOPr#SqGGo~UN9o8ut^en_V3oYQ>ExATN0zf=#A8_> z*{AjYd=J>)j}=Oc4hHKy7kwvqD_lhY#G;IEMiCG*tR!1h`0PgU!m;Pp%59WAqIMavl?nPUeH!=gtwPczLMPlV0DJp2djn_a2N Date: Tue, 28 Jul 2020 11:27:29 -0700 Subject: [PATCH 10/13] Updated CHANGELOG --- package/CHANGELOG | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/package/CHANGELOG b/package/CHANGELOG index e5e506d82a1..9b8515b44a9 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -84,6 +84,13 @@ Changes Deprecations +07/28/20 ianmkenney + +Fixes + * Fixed the DMSParser, allowing the creation of multiple segids sharing + residues with identical resids (Issue #1387, PR #2872) + + 06/09/20 richardjgowers, kain88-de, lilyminium, p-j-smith, bdice, joaomcteixeira, PicoCentauri, davidercruz, jbarnoud, RMeli, IAlibay, mtiberti, CCook96, Yuan-Yu, xiki-tempula, HTian1997, Iv-Hristov, hmacdope, AnshulAngaria, From e9b1c45e4ece2c32de6f43d1a34f552b0d6f0977 Mon Sep 17 00:00:00 2001 From: Ian Kenney Date: Tue, 28 Jul 2020 12:27:02 -0700 Subject: [PATCH 11/13] PEP8 fixes and error handling improvements --- package/MDAnalysis/topology/DMSParser.py | 47 ++++++++++++++---------- 1 file changed, 27 insertions(+), 20 deletions(-) diff --git a/package/MDAnalysis/topology/DMSParser.py b/package/MDAnalysis/topology/DMSParser.py index 46af644fd66..1240c9b7574 100644 --- a/package/MDAnalysis/topology/DMSParser.py +++ b/package/MDAnalysis/topology/DMSParser.py @@ -45,7 +45,7 @@ import os from . import guessers -from .base import TopologyReaderBase, squash_by, change_squash +from .base import TopologyReaderBase, change_squash from ..core.topology import Topology from ..core.topologyattrs import ( Atomids, @@ -139,8 +139,8 @@ def dict_factory(cursor, row): ''.format(attrname)) vals = cur.fetchall() except sqlite3.DatabaseError: - raise IOError( - "Failed reading the atoms from DMS Database") + errmsg = "Failed reading the atoms from DMS Database" + raise IOError(errmsg) from None else: attrs[attrname] = np.array(vals, dtype=dt) @@ -149,7 +149,8 @@ def dict_factory(cursor, row): cur.execute('SELECT * FROM bond') bonds = cur.fetchall() except sqlite3.DatabaseError: - raise IOError("Failed reading the bonds from DMS Database") + errmsg = "Failed reading the bonds from DMS Database" + raise IOError(errmsg) from None else: bondlist = [] bondorder = {} @@ -175,26 +176,33 @@ def dict_factory(cursor, row): topattrs.append(Atomtypes(atomtypes, guessed=True)) # Residues - - atom_residx, (res_resids, res_resnums, res_resnames, res_segids) = change_squash( - (attrs['resid'], attrs['resname'], attrs['segid']), (attrs['resid'], attrs['resid'].copy(), attrs['resname'], attrs['segid'])) + atom_residx, (res_resids, + res_resnums, + res_resnames, + res_segids) = change_squash( + (attrs['resid'], attrs['resname'], attrs['segid']), + (attrs['resid'], + attrs['resid'].copy(), + attrs['resname'], + attrs['segid']), + ) + n_residues = len(res_resids) topattrs.append(Resids(res_resids)) topattrs.append(Resnums(res_resnums)) topattrs.append(Resnames(res_resnames)) - - if any(res_segids) and not any(val == None for val in res_segids): - res_segidx, (res_segids,) = change_squash((res_segids,), (res_segids,)) - - unique_segments = np.unique(res_segids) - idx2segment = {idx : res_segids[idx] for idx in res_segidx} - res_segids = unique_segments - new_indices = {segid : newidx for newidx, segid in enumerate(unique_segments)} - - move_to_new_index = lambda idx : new_indices[idx2segment[idx]] - res_segidx = np.array([move_to_new_index(idx) for idx in res_segidx]) - + if any(res_segids) and not any(val is None for val in res_segids): + res_segidx, (res_segids,) = change_squash((res_segids,), + (res_segids,)) + + uniq_seg = np.unique(res_segids) + idx2seg = {idx: res_segids[idx] for idx in res_segidx} + res_segids = uniq_seg + nidx = {segid: nidx for nidx, segid in enumerate(uniq_seg)} + + res_segidx = np.array([nidx[idx2seg[idx]] for idx in res_segidx]) + n_segments = len(res_segids) topattrs.append(Segids(res_segids)) else: @@ -210,4 +218,3 @@ def dict_factory(cursor, row): residue_segindex=res_segidx) return top - From 23af485b2366848710dafc586c99030fa185575a Mon Sep 17 00:00:00 2001 From: Ian Kenney Date: Tue, 28 Jul 2020 12:28:05 -0700 Subject: [PATCH 12/13] PEP8 fixes --- testsuite/MDAnalysisTests/datafiles.py | 4 ++-- testsuite/MDAnalysisTests/topology/test_dms.py | 7 ++++--- 2 files changed, 6 insertions(+), 5 deletions(-) diff --git a/testsuite/MDAnalysisTests/datafiles.py b/testsuite/MDAnalysisTests/datafiles.py index 749ea83a781..19376ea647c 100644 --- a/testsuite/MDAnalysisTests/datafiles.py +++ b/testsuite/MDAnalysisTests/datafiles.py @@ -115,8 +115,8 @@ "PDB_HOLE", # gramicidin A "MULTIPDB_HOLE", # gramicidin A, normal mode 7 from ElNemo "DMS", - "DMS_DOMAINS", # ADK closed with multiple segids - "DMS_NO_SEGID", # ADK closed with no segids or chains + "DMS_DOMAINS", # ADK closed with multiple segids + "DMS_NO_SEGID", # ADK closed with no segids or chains "CONECT", # HIV Reverse Transcriptase with inhibitor "TRZ", "TRZ_psf", "TRIC", diff --git a/testsuite/MDAnalysisTests/topology/test_dms.py b/testsuite/MDAnalysisTests/topology/test_dms.py index 715009e9611..2740c392d26 100644 --- a/testsuite/MDAnalysisTests/topology/test_dms.py +++ b/testsuite/MDAnalysisTests/topology/test_dms.py @@ -52,20 +52,21 @@ def test_atomsels(self, filename): s2 = u.select_atoms("segid NMP") assert len(s2) == 437 - + s3 = u.select_atoms("segid LID") assert len(s3) == 598 - + s4 = u.select_atoms("segid CORE") assert len(s4) == 2306 s5 = u.select_atoms("resname ALA") assert len(s5) == 190 + class TestDMSParserNoSegid(TestDMSParser): ref_filename = DMS_NO_SEGID expected_n_segments = 1 - + def test_atomsels(self, filename): u = mda.Universe(filename) From 28dd7b7ab64ada2ad58b8899743b5a0118845808 Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Tue, 28 Jul 2020 16:01:50 -0700 Subject: [PATCH 13/13] moved CHANGELOG entry to 2.0.0 --- package/CHANGELOG | 12 +++--------- 1 file changed, 3 insertions(+), 9 deletions(-) diff --git a/package/CHANGELOG b/package/CHANGELOG index 9b8515b44a9..6440e9cef5a 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -14,7 +14,7 @@ The rules for this file: ------------------------------------------------------------------------------ ??/??/?? tylerjereddy, richardjgowers, IAlibay, hmacdope, orbeckst, cbouy, - lilyminium, daveminh, jbarnoud, yuxuanzhuang, VOD555 + lilyminium, daveminh, jbarnoud, yuxuanzhuang, VOD555, ianmkenney * 2.0.0 @@ -39,6 +39,8 @@ Fixes * In hydrogenbonds.hbond_analysis.HydrogenbondAnalysis an AttributeError was thrown when finding D-H pairs via the topology if `hydrogens` was an empty AtomGroup (Issue #2848) + * Fixed the DMSParser, allowing the creation of multiple segids sharing + residues with identical resids (Issue #1387, PR #2872) Enhancements * Refactored analysis.helanal into analysis.helix_analysis @@ -83,14 +85,6 @@ Changes Deprecations - -07/28/20 ianmkenney - -Fixes - * Fixed the DMSParser, allowing the creation of multiple segids sharing - residues with identical resids (Issue #1387, PR #2872) - - 06/09/20 richardjgowers, kain88-de, lilyminium, p-j-smith, bdice, joaomcteixeira, PicoCentauri, davidercruz, jbarnoud, RMeli, IAlibay, mtiberti, CCook96, Yuan-Yu, xiki-tempula, HTian1997, Iv-Hristov, hmacdope, AnshulAngaria,