From ee10b65f1b76becb91e6d6ca94dfd4307d439061 Mon Sep 17 00:00:00 2001 From: Mikhail Glagolev Date: Fri, 16 Dec 2022 00:42:00 +0300 Subject: [PATCH 01/14] Add 'PairIJ Coeffs' section to the list of sections in LAMMPS parser. This ensures correct processing of LAMMPS data files --- package/MDAnalysis/topology/LAMMPSParser.py | 1 + 1 file changed, 1 insertion(+) diff --git a/package/MDAnalysis/topology/LAMMPSParser.py b/package/MDAnalysis/topology/LAMMPSParser.py index e89760f8b87..85bf2dec8f6 100644 --- a/package/MDAnalysis/topology/LAMMPSParser.py +++ b/package/MDAnalysis/topology/LAMMPSParser.py @@ -119,6 +119,7 @@ 'Impropers', 'Pair', 'Pair LJCoeffs', + 'PairIJ Coeffs', 'Bond Coeffs', 'Angle Coeffs', 'Dihedral Coeffs', From 9277e7a1613edc0eb783be847e56c9daee4908f2 Mon Sep 17 00:00:00 2001 From: Mikhail Glagolev Date: Fri, 16 Dec 2022 12:43:25 +0300 Subject: [PATCH 02/14] Updating AUTHORS and CHANGELOG --- package/AUTHORS | 1 + package/CHANGELOG | 2 ++ 2 files changed, 3 insertions(+) diff --git a/package/AUTHORS b/package/AUTHORS index 2eeb0f0d937..c663c8ae5c9 100644 --- a/package/AUTHORS +++ b/package/AUTHORS @@ -200,6 +200,7 @@ Chronological list of authors - Jennifer A Clark - Jake Fennick - Utsav Khatu + - Mikhail Glagolev External code diff --git a/package/CHANGELOG b/package/CHANGELOG index 12d2bc53243..60cfbc672be 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -19,6 +19,8 @@ The rules for this file: * 2.4.0 Fixes + * Add 'PairIJ Coeffs' to the list of sections in LAMMPSParser.py + (Issue #3336) * Update hbond analysis doc string to use exclusive bound language (Issue #3847) * XTC and TRR readers now fail with IOError when a status except EOK (=0) is From 383423f9622196dd49a1fe7535f8e724ce37dbd4 Mon Sep 17 00:00:00 2001 From: Mikhail Glagolev Date: Fri, 16 Dec 2022 20:23:30 +0300 Subject: [PATCH 03/14] Adding a simple test --- .../MDAnalysisTests/topology/PR3959_test.data | 3228 +++++++++++++++++ .../MDAnalysisTests/topology/PR3959_test.py | 17 + 2 files changed, 3245 insertions(+) create mode 100644 testsuite/MDAnalysisTests/topology/PR3959_test.data create mode 100755 testsuite/MDAnalysisTests/topology/PR3959_test.py diff --git a/testsuite/MDAnalysisTests/topology/PR3959_test.data b/testsuite/MDAnalysisTests/topology/PR3959_test.data new file mode 100644 index 00000000000..93955e7bfc6 --- /dev/null +++ b/testsuite/MDAnalysisTests/topology/PR3959_test.data @@ -0,0 +1,3228 @@ +LAMMPS data file via write_data, version 23 Jun 2022, timestep = 1000 + +800 atoms +2 atom types +799 bonds +3 bond types +390 angles +1 angle types +385 dihedrals +1 dihedral types + +0 1000 xlo xhi +0 1000 ylo yhi +0 1000 zlo zhi + +Masses + +1 1 +2 1 + +PairIJ Coeffs # lj/cut + +1 1 1 1 1.12246 +1 2 1 1 1.12246 +2 2 1 1 1.12246 + +Bond Coeffs # fene + +1 30 1.5 1 1 +2 30 1.5 1 1 +3 30 1.5 1 1 + +Angle Coeffs # cosine/squared + +1 128 89.5324 + +Dihedral Coeffs # helix + +1 163.481 0 170.562 + +Atoms # molecular + +397 1 1 24.592497584870042 527.9796833168963 855.5760617025534 1 -40 20 +396 1 1 24.146161238536102 527.815552134556 856.4216875256138 1 -40 20 +721 1 2 19.894563710825523 532.9754621649718 851.5917524782553 1 -40 20 +2 1 1 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470 +351 1 246 247 248 249 +352 1 251 252 253 254 +353 1 248 249 250 251 +354 1 247 248 249 250 +355 1 245 246 247 248 +356 1 470 471 472 473 +357 1 469 470 471 472 +358 1 473 474 475 476 +359 1 468 469 470 471 +360 1 471 472 473 474 +361 1 474 475 476 477 +362 1 570 571 572 573 +363 1 793 794 795 796 +364 1 568 569 570 571 +365 1 569 570 571 572 +366 1 567 568 569 570 +367 1 565 566 567 568 +368 1 472 473 474 475 +369 1 792 793 794 795 +370 1 794 795 796 797 +371 1 796 797 798 799 +372 1 797 798 799 800 +373 1 566 567 568 569 +374 1 795 796 797 798 +375 1 564 565 566 567 +376 1 243 244 245 246 +377 1 244 245 246 247 +378 1 475 476 477 478 +379 1 476 477 478 479 +380 1 242 243 244 245 +381 1 477 478 479 480 +382 1 562 563 564 565 +383 1 563 564 565 566 +384 1 241 242 243 244 +385 1 561 562 563 564 diff --git a/testsuite/MDAnalysisTests/topology/PR3959_test.py b/testsuite/MDAnalysisTests/topology/PR3959_test.py new file mode 100755 index 00000000000..7967261f823 --- /dev/null +++ b/testsuite/MDAnalysisTests/topology/PR3959_test.py @@ -0,0 +1,17 @@ +#!/usr/bin/env python3 +# -*- coding: utf-8 -*- +""" + +This tests reading a LAMMPS data file with a +"PairIJ Coeffs" section, issue #3336. + +""" + +import MDAnalysis as mda + + +PAIRIJ_COEFFS_DATA = "PR3959_test.data" + +u = mda.Universe(PAIRIJ_COEFFS_DATA) + +print(str(u)) From 229904572fdea29a39e6a1639531b28f6dcbb74a Mon Sep 17 00:00:00 2001 From: Mikhail Glagolev Date: Thu, 22 Dec 2022 17:06:23 +0300 Subject: [PATCH 04/14] Revert "Adding a simple test" This reverts commit 383423f9622196dd49a1fe7535f8e724ce37dbd4. The test needs to be integrated into the test_lammpsdata.py instead of a separate script, and the sample datafile needs to be placed in the appropriate directory. --- .../MDAnalysisTests/topology/PR3959_test.data | 3228 ----------------- .../MDAnalysisTests/topology/PR3959_test.py | 17 - 2 files changed, 3245 deletions(-) delete mode 100644 testsuite/MDAnalysisTests/topology/PR3959_test.data delete mode 100755 testsuite/MDAnalysisTests/topology/PR3959_test.py diff --git a/testsuite/MDAnalysisTests/topology/PR3959_test.data b/testsuite/MDAnalysisTests/topology/PR3959_test.data deleted file mode 100644 index 93955e7bfc6..00000000000 --- a/testsuite/MDAnalysisTests/topology/PR3959_test.data +++ /dev/null @@ -1,3228 +0,0 @@ -LAMMPS data file via write_data, version 23 Jun 2022, timestep = 1000 - -800 atoms -2 atom types -799 bonds -3 bond types -390 angles -1 angle types -385 dihedrals -1 dihedral types - -0 1000 xlo xhi -0 1000 ylo yhi -0 1000 zlo zhi - -Masses - -1 1 -2 1 - -PairIJ Coeffs # lj/cut - -1 1 1 1 1.12246 -1 2 1 1 1.12246 -2 2 1 1 1.12246 - -Bond Coeffs # fene - -1 30 1.5 1 1 -2 30 1.5 1 1 -3 30 1.5 1 1 - -Angle Coeffs # cosine/squared - -1 128 89.5324 - -Dihedral Coeffs # helix - -1 163.481 0 170.562 - -Atoms # molecular - -397 1 1 24.592497584870042 527.9796833168963 855.5760617025534 1 -40 20 -396 1 1 24.146161238536102 527.815552134556 856.4216875256138 1 -40 20 -721 1 2 19.894563710825523 532.9754621649718 851.5917524782553 1 -40 20 -2 1 1 32.46188622350947 529.0730868130695 844.1609400777195 1 -40 20 -723 1 2 20.732966229214863 532.665198611543 850.3997450573403 1 -40 20 -722 1 2 20.611621592245648 532.3013431091834 851.3574355407129 1 -40 20 -638 1 2 16.25678641134033 543.4103242653536 852.6062139260075 1 -40 20 -726 1 2 22.200255294410358 532.8981821791612 849.9308796066422 1 -40 20 -725 1 2 21.93887533288841 532.9529821504963 850.8797906255363 1 -40 20 -401 1 2 25.406414336007085 529.3681387607851 854.4635024498971 1 -40 20 -729 1 2 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-374 1 795 796 797 798 -375 1 564 565 566 567 -376 1 243 244 245 246 -377 1 244 245 246 247 -378 1 475 476 477 478 -379 1 476 477 478 479 -380 1 242 243 244 245 -381 1 477 478 479 480 -382 1 562 563 564 565 -383 1 563 564 565 566 -384 1 241 242 243 244 -385 1 561 562 563 564 diff --git a/testsuite/MDAnalysisTests/topology/PR3959_test.py b/testsuite/MDAnalysisTests/topology/PR3959_test.py deleted file mode 100755 index 7967261f823..00000000000 --- a/testsuite/MDAnalysisTests/topology/PR3959_test.py +++ /dev/null @@ -1,17 +0,0 @@ -#!/usr/bin/env python3 -# -*- coding: utf-8 -*- -""" - -This tests reading a LAMMPS data file with a -"PairIJ Coeffs" section, issue #3336. - -""" - -import MDAnalysis as mda - - -PAIRIJ_COEFFS_DATA = "PR3959_test.data" - -u = mda.Universe(PAIRIJ_COEFFS_DATA) - -print(str(u)) From 8269b2013dfb5a5f03decbd7655a5afe42b0881b Mon Sep 17 00:00:00 2001 From: Mikhail Glagolev Date: Thu, 22 Dec 2022 17:56:28 +0300 Subject: [PATCH 05/14] Adding test for LAMMPS PairIJ Coeffs file to test_lammpsdata --- .../data/lammps/pairij_coeffs.data | 3228 +++++++++++++++++ testsuite/MDAnalysisTests/datafiles.py | 2 + .../topology/test_lammpsdata.py | 16 + 3 files changed, 3246 insertions(+) create mode 100644 testsuite/MDAnalysisTests/data/lammps/pairij_coeffs.data diff --git a/testsuite/MDAnalysisTests/data/lammps/pairij_coeffs.data b/testsuite/MDAnalysisTests/data/lammps/pairij_coeffs.data new file mode 100644 index 00000000000..93955e7bfc6 --- /dev/null +++ b/testsuite/MDAnalysisTests/data/lammps/pairij_coeffs.data @@ -0,0 +1,3228 @@ +LAMMPS data file via write_data, version 23 Jun 2022, timestep = 1000 + +800 atoms +2 atom types +799 bonds +3 bond types +390 angles +1 angle types +385 dihedrals +1 dihedral types + +0 1000 xlo xhi +0 1000 ylo yhi +0 1000 zlo zhi + +Masses + +1 1 +2 1 + +PairIJ Coeffs # lj/cut + +1 1 1 1 1.12246 +1 2 1 1 1.12246 +2 2 1 1 1.12246 + +Bond Coeffs # fene + +1 30 1.5 1 1 +2 30 1.5 1 1 +3 30 1.5 1 1 + +Angle Coeffs # cosine/squared + +1 128 89.5324 + +Dihedral Coeffs # helix + +1 163.481 0 170.562 + +Atoms # molecular + +397 1 1 24.592497584870042 527.9796833168963 855.5760617025534 1 -40 20 +396 1 1 24.146161238536102 527.815552134556 856.4216875256138 1 -40 20 +721 1 2 19.894563710825523 532.9754621649718 851.5917524782553 1 -40 20 +2 1 1 32.46188622350947 529.0730868130695 844.1609400777195 1 -40 20 +723 1 2 20.732966229214863 532.665198611543 850.3997450573403 1 -40 20 +722 1 2 20.611621592245648 532.3013431091834 851.3574355407129 1 -40 20 +638 1 2 16.25678641134033 543.4103242653536 852.6062139260075 1 -40 20 +726 1 2 22.200255294410358 532.8981821791612 849.9308796066422 1 -40 20 +725 1 2 21.93887533288841 532.9529821504963 850.8797906255363 1 -40 20 +401 1 2 25.406414336007085 529.3681387607851 854.4635024498971 1 -40 20 +729 1 2 23.586382076397808 533.2469860024088 849.895067848855 1 -40 20 +728 1 2 23.065683640411976 533.6180380139525 850.6521945940988 1 -40 20 +720 1 1 19.00271219366165 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243 244 245 +381 1 477 478 479 480 +382 1 562 563 564 565 +383 1 563 564 565 566 +384 1 241 242 243 244 +385 1 561 562 563 564 diff --git a/testsuite/MDAnalysisTests/datafiles.py b/testsuite/MDAnalysisTests/datafiles.py index 2eb9ad06950..fdaece60dd2 100644 --- a/testsuite/MDAnalysisTests/datafiles.py +++ b/testsuite/MDAnalysisTests/datafiles.py @@ -142,6 +142,7 @@ "LAMMPShyd", "LAMMPShyd2", "LAMMPSdata_deletedatoms", # with deleted atoms "LAMMPSdata_triclinic", # lammpsdata file to test triclinic dimension parsing, albite with most atoms deleted + "LAMMPSdata_PairIJ", # lammps datafile with a PairIJ Coeffs section "LAMMPSDUMP", "LAMMPSDUMP_long", # lammpsdump file with a few zeros sprinkled in the first column first frame "LAMMPSDUMP_allcoords", # lammpsdump file with all coordinate conventions (x,xs,xu,xsu) present, from LAMMPS rdf example @@ -513,6 +514,7 @@ LAMMPShyd2 = resource_filename(__name__, "data/lammps/hydrogen-class1.data2") LAMMPSdata_deletedatoms = resource_filename(__name__, 'data/lammps/deletedatoms.data') LAMMPSdata_triclinic = resource_filename(__name__, "data/lammps/albite_triclinic.data") +LAMMPSdata_PairIJ = resource_filename(__name__, "data/lammps/pairij_coeffs.data") LAMMPSDUMP = resource_filename(__name__, "data/lammps/wat.lammpstrj.bz2") LAMMPSDUMP_long = resource_filename(__name__, "data/lammps/wat.lammpstrj_long.bz2") LAMMPSDUMP_allcoords = resource_filename(__name__, "data/lammps/spce_all_coords.lammpstrj.bz2") diff --git a/testsuite/MDAnalysisTests/topology/test_lammpsdata.py b/testsuite/MDAnalysisTests/topology/test_lammpsdata.py index b53edd42feb..7bba9319bc1 100644 --- a/testsuite/MDAnalysisTests/topology/test_lammpsdata.py +++ b/testsuite/MDAnalysisTests/topology/test_lammpsdata.py @@ -36,6 +36,7 @@ LAMMPSdata_deletedatoms, LAMMPSDUMP, LAMMPSDUMP_long, + LAMMPSdata_PairIJ, ) @@ -178,6 +179,21 @@ def test_traj(self, filename): [12.6588821411, 51.4160842896, 20.5548400879]], dtype=np.float32)) +class TestLammpsDataPairIJ(LammpsBase): + """Tests the reading of lammps .data topology file with a + PairIJ Coeffs section + """ + ref_filename = LAMMPSdata_PairIJ + expected_n_atoms = 800 + expected_n_atom_types = 2 + expected_n_residues = 1 + ref_n_bonds = 799 + ref_bond = (397, 398) + ref_n_angles = 390 + ref_angle = (722, 723, 724) + ref_n_dihedrals = 385 + ref_dihedral = (722, 723, 724, 725) + ref_n_impropers = 0 LAMMPS_NORESID = """\ LAMMPS data file via write_data, version 11 Aug 2017, timestep = 0 From 48b771ed54bee77ea8a6959a86d346bbae635589 Mon Sep 17 00:00:00 2001 From: Mikhail Glagolev Date: Sun, 25 Dec 2022 00:32:35 +0300 Subject: [PATCH 06/14] Revert "Adding test for LAMMPS PairIJ Coeffs file to test_lammpsdata" This reverts commit 8269b2013dfb5a5f03decbd7655a5afe42b0881b. --- .../data/lammps/pairij_coeffs.data | 3228 ----------------- testsuite/MDAnalysisTests/datafiles.py | 2 - .../topology/test_lammpsdata.py | 16 - 3 files changed, 3246 deletions(-) delete mode 100644 testsuite/MDAnalysisTests/data/lammps/pairij_coeffs.data diff --git a/testsuite/MDAnalysisTests/data/lammps/pairij_coeffs.data b/testsuite/MDAnalysisTests/data/lammps/pairij_coeffs.data deleted file mode 100644 index 93955e7bfc6..00000000000 --- a/testsuite/MDAnalysisTests/data/lammps/pairij_coeffs.data +++ /dev/null @@ -1,3228 +0,0 @@ -LAMMPS data file via write_data, version 23 Jun 2022, timestep = 1000 - -800 atoms -2 atom types -799 bonds -3 bond types -390 angles -1 angle types -385 dihedrals -1 dihedral types - -0 1000 xlo xhi -0 1000 ylo yhi -0 1000 zlo zhi - -Masses - -1 1 -2 1 - -PairIJ Coeffs # lj/cut - -1 1 1 1 1.12246 -1 2 1 1 1.12246 -2 2 1 1 1.12246 - -Bond Coeffs # fene - -1 30 1.5 1 1 -2 30 1.5 1 1 -3 30 1.5 1 1 - -Angle Coeffs # cosine/squared - -1 128 89.5324 - -Dihedral Coeffs # helix - -1 163.481 0 170.562 - -Atoms # molecular - -397 1 1 24.592497584870042 527.9796833168963 855.5760617025534 1 -40 20 -396 1 1 24.146161238536102 527.815552134556 856.4216875256138 1 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467 468 469 -349 1 249 250 251 252 -350 1 467 468 469 470 -351 1 246 247 248 249 -352 1 251 252 253 254 -353 1 248 249 250 251 -354 1 247 248 249 250 -355 1 245 246 247 248 -356 1 470 471 472 473 -357 1 469 470 471 472 -358 1 473 474 475 476 -359 1 468 469 470 471 -360 1 471 472 473 474 -361 1 474 475 476 477 -362 1 570 571 572 573 -363 1 793 794 795 796 -364 1 568 569 570 571 -365 1 569 570 571 572 -366 1 567 568 569 570 -367 1 565 566 567 568 -368 1 472 473 474 475 -369 1 792 793 794 795 -370 1 794 795 796 797 -371 1 796 797 798 799 -372 1 797 798 799 800 -373 1 566 567 568 569 -374 1 795 796 797 798 -375 1 564 565 566 567 -376 1 243 244 245 246 -377 1 244 245 246 247 -378 1 475 476 477 478 -379 1 476 477 478 479 -380 1 242 243 244 245 -381 1 477 478 479 480 -382 1 562 563 564 565 -383 1 563 564 565 566 -384 1 241 242 243 244 -385 1 561 562 563 564 diff --git a/testsuite/MDAnalysisTests/datafiles.py b/testsuite/MDAnalysisTests/datafiles.py index fdaece60dd2..2eb9ad06950 100644 --- a/testsuite/MDAnalysisTests/datafiles.py +++ b/testsuite/MDAnalysisTests/datafiles.py @@ -142,7 +142,6 @@ "LAMMPShyd", "LAMMPShyd2", "LAMMPSdata_deletedatoms", # with deleted atoms "LAMMPSdata_triclinic", # lammpsdata file to test triclinic dimension parsing, albite with most atoms deleted - "LAMMPSdata_PairIJ", # lammps datafile with a PairIJ Coeffs section "LAMMPSDUMP", "LAMMPSDUMP_long", # lammpsdump file with a few zeros sprinkled in the first column first frame "LAMMPSDUMP_allcoords", # lammpsdump file with all coordinate conventions (x,xs,xu,xsu) present, from LAMMPS rdf example @@ -514,7 +513,6 @@ LAMMPShyd2 = resource_filename(__name__, "data/lammps/hydrogen-class1.data2") LAMMPSdata_deletedatoms = resource_filename(__name__, 'data/lammps/deletedatoms.data') LAMMPSdata_triclinic = resource_filename(__name__, "data/lammps/albite_triclinic.data") -LAMMPSdata_PairIJ = resource_filename(__name__, "data/lammps/pairij_coeffs.data") LAMMPSDUMP = resource_filename(__name__, "data/lammps/wat.lammpstrj.bz2") LAMMPSDUMP_long = resource_filename(__name__, "data/lammps/wat.lammpstrj_long.bz2") LAMMPSDUMP_allcoords = resource_filename(__name__, "data/lammps/spce_all_coords.lammpstrj.bz2") diff --git a/testsuite/MDAnalysisTests/topology/test_lammpsdata.py b/testsuite/MDAnalysisTests/topology/test_lammpsdata.py index 7bba9319bc1..b53edd42feb 100644 --- a/testsuite/MDAnalysisTests/topology/test_lammpsdata.py +++ b/testsuite/MDAnalysisTests/topology/test_lammpsdata.py @@ -36,7 +36,6 @@ LAMMPSdata_deletedatoms, LAMMPSDUMP, LAMMPSDUMP_long, - LAMMPSdata_PairIJ, ) @@ -179,21 +178,6 @@ def test_traj(self, filename): [12.6588821411, 51.4160842896, 20.5548400879]], dtype=np.float32)) -class TestLammpsDataPairIJ(LammpsBase): - """Tests the reading of lammps .data topology file with a - PairIJ Coeffs section - """ - ref_filename = LAMMPSdata_PairIJ - expected_n_atoms = 800 - expected_n_atom_types = 2 - expected_n_residues = 1 - ref_n_bonds = 799 - ref_bond = (397, 398) - ref_n_angles = 390 - ref_angle = (722, 723, 724) - ref_n_dihedrals = 385 - ref_dihedral = (722, 723, 724, 725) - ref_n_impropers = 0 LAMMPS_NORESID = """\ LAMMPS data file via write_data, version 11 Aug 2017, timestep = 0 From 357dc9ca45bc89e34ca17a3dabcb9dcb81afeaf0 Mon Sep 17 00:00:00 2001 From: Mikhail Glagolev Date: Sun, 25 Dec 2022 00:46:45 +0300 Subject: [PATCH 07/14] Adding the zipped test datafile and class --- .../data/lammps/pairij_coeffs.data.bz2 | Bin 0 -> 52673 bytes testsuite/MDAnalysisTests/datafiles.py | 2 ++ .../MDAnalysisTests/topology/test_lammpsdata.py | 16 ++++++++++++++++ 3 files changed, 18 insertions(+) create mode 100644 testsuite/MDAnalysisTests/data/lammps/pairij_coeffs.data.bz2 diff --git a/testsuite/MDAnalysisTests/data/lammps/pairij_coeffs.data.bz2 b/testsuite/MDAnalysisTests/data/lammps/pairij_coeffs.data.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..df5c8f4564c64b02653c3044f96c45d6cb2653ea GIT binary patch literal 52673 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b/package/CHANGELOG @@ -13,11 +13,13 @@ The rules for this file: * release numbers follow "Semantic Versioning" http://semver.org ------------------------------------------------------------------------------ -??/??/?? IAlibay +??/??/?? IAlibay mglagolev * 2.5.0 Fixes + * Add 'PairIJ Coeffs' to the list of sections in LAMMPSParser.py + (Issue #3336) Enhancements @@ -49,8 +51,6 @@ Fixes * 2.4.0 Fixes - * Add 'PairIJ Coeffs' to the list of sections in LAMMPSParser.py - (Issue #3336) * Update hbond analysis doc string to use exclusive bound language (Issue #3847) * XTC and TRR readers now fail with IOError when a status except EOK (=0) is diff --git a/testsuite/MDAnalysisTests/topology/test_lammpsdata.py b/testsuite/MDAnalysisTests/topology/test_lammpsdata.py index 7bba9319bc1..606d6572f1f 100644 --- a/testsuite/MDAnalysisTests/topology/test_lammpsdata.py +++ b/testsuite/MDAnalysisTests/topology/test_lammpsdata.py @@ -179,10 +179,13 @@ def test_traj(self, filename): [12.6588821411, 51.4160842896, 20.5548400879]], dtype=np.float32)) + class TestLammpsDataPairIJ(LammpsBase): """Tests the reading of lammps .data topology file with a PairIJ Coeffs section """ + expected_attrs = ['types', 'resids', 'masses', + 'bonds', 'angles', 'dihedrals'] ref_filename = LAMMPSdata_PairIJ expected_n_atoms = 800 expected_n_atom_types = 2 @@ -193,7 +196,7 @@ class TestLammpsDataPairIJ(LammpsBase): ref_angle = (722, 723, 724) ref_n_dihedrals = 385 ref_dihedral = (722, 723, 724, 725) - ref_n_impropers = 0 + LAMMPS_NORESID = """\ LAMMPS data file via write_data, version 11 Aug 2017, timestep = 0 From 8d8786c77500ba68ad9fc1a9f067209edeee84a3 Mon Sep 17 00:00:00 2001 From: Mikhail Glagolev Date: Wed, 4 Jan 2023 19:00:33 +0300 Subject: [PATCH 09/14] Bugfix to pass the tests; adding whitespace to pass darker lint --- testsuite/MDAnalysisTests/datafiles.py | 2 +- testsuite/MDAnalysisTests/topology/test_lammpsdata.py | 1 + 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/testsuite/MDAnalysisTests/datafiles.py b/testsuite/MDAnalysisTests/datafiles.py index 4501a958875..1bc0b93a8ba 100644 --- a/testsuite/MDAnalysisTests/datafiles.py +++ b/testsuite/MDAnalysisTests/datafiles.py @@ -142,7 +142,7 @@ "LAMMPShyd", "LAMMPShyd2", "LAMMPSdata_deletedatoms", # with deleted atoms "LAMMPSdata_triclinic", # lammpsdata file to test triclinic dimension parsing, albite with most atoms deleted - "LAMMPSdata_PairIJ", # lammps datafile with a PairIJ Coeffs section + "LAMMPSdata_PairIJ", # lammps datafile with a PairIJ Coeffs section "LAMMPSDUMP", "LAMMPSDUMP_long", # lammpsdump file with a few zeros sprinkled in the first column first frame "LAMMPSDUMP_allcoords", # lammpsdump file with all coordinate conventions (x,xs,xu,xsu) present, from LAMMPS rdf example diff --git a/testsuite/MDAnalysisTests/topology/test_lammpsdata.py b/testsuite/MDAnalysisTests/topology/test_lammpsdata.py index 606d6572f1f..561efefcdff 100644 --- a/testsuite/MDAnalysisTests/topology/test_lammpsdata.py +++ b/testsuite/MDAnalysisTests/topology/test_lammpsdata.py @@ -196,6 +196,7 @@ class TestLammpsDataPairIJ(LammpsBase): ref_angle = (722, 723, 724) ref_n_dihedrals = 385 ref_dihedral = (722, 723, 724, 725) + ref_n_impropers = 0 LAMMPS_NORESID = """\ From 4b5885efec7c69302dac1b98a155db4753da21ea Mon Sep 17 00:00:00 2001 From: Mikhail Glagolev Date: Wed, 4 Jan 2023 19:29:54 +0300 Subject: [PATCH 10/14] Bugfix --- testsuite/MDAnalysisTests/topology/test_lammpsdata.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/testsuite/MDAnalysisTests/topology/test_lammpsdata.py b/testsuite/MDAnalysisTests/topology/test_lammpsdata.py index 561efefcdff..d88236debae 100644 --- a/testsuite/MDAnalysisTests/topology/test_lammpsdata.py +++ b/testsuite/MDAnalysisTests/topology/test_lammpsdata.py @@ -185,7 +185,7 @@ class TestLammpsDataPairIJ(LammpsBase): PairIJ Coeffs section """ expected_attrs = ['types', 'resids', 'masses', - 'bonds', 'angles', 'dihedrals'] + 'bonds', 'angles', 'dihedrals', 'impropers'] ref_filename = LAMMPSdata_PairIJ expected_n_atoms = 800 expected_n_atom_types = 2 From b0beae359fe1672f0ca74be9c0024a1731676f18 Mon Sep 17 00:00:00 2001 From: Mikhail Glagolev Date: Wed, 4 Jan 2023 21:08:58 +0300 Subject: [PATCH 11/14] Merging --- package/AUTHORS | 1 + package/CHANGELOG | 6 ++++- package/MDAnalysis/core/groups.py | 26 ++++++++++++++++--- testsuite/MDAnalysisTests/core/test_atom.py | 12 +++++++-- .../MDAnalysisTests/core/test_atomgroup.py | 15 +++++++++++ .../MDAnalysisTests/core/test_residue.py | 7 ++++- .../MDAnalysisTests/core/test_residuegroup.py | 9 ++++++- .../MDAnalysisTests/core/test_segment.py | 7 +++++ .../MDAnalysisTests/core/test_segmentgroup.py | 17 +++++++++--- .../topology/test_lammpsdata.py | 5 ++-- 10 files changed, 92 insertions(+), 13 deletions(-) diff --git a/package/AUTHORS b/package/AUTHORS index c663c8ae5c9..0b0a4b3e9d8 100644 --- a/package/AUTHORS +++ b/package/AUTHORS @@ -200,6 +200,7 @@ Chronological list of authors - Jennifer A Clark - Jake Fennick - Utsav Khatu + - Patricio Barletta - Mikhail Glagolev diff --git a/package/CHANGELOG b/package/CHANGELOG index d5db14fa6b5..c445b4d0319 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -13,7 +13,8 @@ The rules for this file: * release numbers follow "Semantic Versioning" http://semver.org ------------------------------------------------------------------------------ -??/??/?? IAlibay mglagolev + +??/??/?? IAlibay, pgbarletta, mglagolev * 2.5.0 @@ -23,6 +24,9 @@ Fixes Enhancements +* Add pickling support for Atom, Residue, Segment, ResidueGroup + and SegmentGroup. (PR #3953) + Changes Deprecations diff --git a/package/MDAnalysis/core/groups.py b/package/MDAnalysis/core/groups.py index b0e56abf94b..d3600d1c95e 100644 --- a/package/MDAnalysis/core/groups.py +++ b/package/MDAnalysis/core/groups.py @@ -119,6 +119,11 @@ def _unpickle(u, ix): return u.atoms[ix] +# TODO 3.0: deprecate _unpickle in favor of _unpickle2. +def _unpickle2(u, ix, cls): + return cls(ix, u) + + def _unpickle_uag(basepickle, selections, selstrs): bfunc, bargs = basepickle[0], basepickle[1:][0] basegroup = bfunc(*bargs) @@ -2525,9 +2530,6 @@ class AtomGroup(GroupBase): Indexing an AtomGroup with ``None`` raises a ``TypeError``. """ - def __reduce__(self): - return (_unpickle, (self.universe, self.ix)) - def __getattr__(self, attr): # special-case timestep info if attr in ('velocities', 'forces'): @@ -2536,6 +2538,9 @@ def __getattr__(self, attr): raise NoDataError('This Universe has no coordinates') return super(AtomGroup, self).__getattr__(attr) + def __reduce__(self): + return (_unpickle, (self.universe, self.ix)) + @property def atoms(self): """The :class:`AtomGroup` itself. @@ -3655,6 +3660,9 @@ class ResidueGroup(GroupBase): Indexing an ResidueGroup with ``None`` raises a ``TypeError``. """ + def __reduce__(self): + return (_unpickle2, (self.universe, self.ix, ResidueGroup)) + @property def atoms(self): """An :class:`AtomGroup` of :class:`Atoms` present in this @@ -3848,6 +3856,9 @@ class SegmentGroup(GroupBase): Indexing an SegmentGroup with ``None`` raises a ``TypeError``. """ + def __reduce__(self): + return (_unpickle2, (self.universe, self.ix, SegmentGroup)) + @property def atoms(self): """An :class:`AtomGroup` of :class:`Atoms` present in this @@ -4140,6 +4151,9 @@ def __repr__(self): me += ' and altLoc {}'.format(self.altLoc) return me + '>' + def __reduce__(self): + return (_unpickle2, (self.universe, self.ix, Atom)) + def __getattr__(self, attr): # special-case timestep info ts = {'velocity': 'velocities', 'force': 'forces'} @@ -4262,6 +4276,9 @@ def __repr__(self): return me + '>' + def __reduce__(self): + return (_unpickle2, (self.universe, self.ix, Residue)) + @property def atoms(self): """An :class:`AtomGroup` of :class:`Atoms` present in this @@ -4312,6 +4329,9 @@ def __repr__(self): me += ' {}'.format(self.segid) return me + '>' + def __reduce__(self): + return (_unpickle2, (self.universe, self.ix, Segment)) + @property def atoms(self): """An :class:`AtomGroup` of :class:`Atoms` present in this diff --git a/testsuite/MDAnalysisTests/core/test_atom.py b/testsuite/MDAnalysisTests/core/test_atom.py index e1d2f58b2c0..35d5d67477a 100644 --- a/testsuite/MDAnalysisTests/core/test_atom.py +++ b/testsuite/MDAnalysisTests/core/test_atom.py @@ -20,9 +20,11 @@ # MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations. # J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787 # -import MDAnalysis as mda -import numpy as np +import pickle import pytest +import numpy as np + +import MDAnalysis as mda from MDAnalysis import NoDataError from MDAnalysisTests.datafiles import ( PSF, DCD, @@ -113,6 +115,12 @@ def test_undefined_occupancy(self, universe): with pytest.raises(AttributeError): universe.atoms[0].occupancy + @pytest.mark.parametrize("ix", (1, -1)) + def test_atom_pickle(self, universe, ix): + atm_out = universe.atoms[ix] + atm_in = pickle.loads(pickle.dumps(atm_out)) + assert atm_in == atm_out + class TestAtomNoForceNoVel(object): @staticmethod diff --git a/testsuite/MDAnalysisTests/core/test_atomgroup.py b/testsuite/MDAnalysisTests/core/test_atomgroup.py index 2dcff29f7e4..dade39305c8 100644 --- a/testsuite/MDAnalysisTests/core/test_atomgroup.py +++ b/testsuite/MDAnalysisTests/core/test_atomgroup.py @@ -23,6 +23,7 @@ from glob import glob import itertools from os import path +import pickle import numpy as np @@ -1789,3 +1790,17 @@ def test_sort_position(self, ag): ref = [6, 5, 4, 3, 2, 1, 0] agsort = ag.sort("positions", keyfunc=lambda x: x[:, 1]) assert np.array_equal(ref, agsort.ix) + + +class TestAtomGroupPickle(object): + """Test AtomGroup pickling support.""" + + @pytest.fixture() + def universe(self): + return mda.Universe(PSF, DCD) + + @pytest.mark.parametrize("selection", ("name CA", "segid 4AKE")) + def test_atomgroup_pickle(self, universe, selection): + sel = universe.select_atoms(selection) + atm = pickle.loads(pickle.dumps(sel)) + assert_almost_equal(sel.positions, atm.positions) diff --git a/testsuite/MDAnalysisTests/core/test_residue.py b/testsuite/MDAnalysisTests/core/test_residue.py index 546eb80f4b6..68cd0f28268 100644 --- a/testsuite/MDAnalysisTests/core/test_residue.py +++ b/testsuite/MDAnalysisTests/core/test_residue.py @@ -24,7 +24,7 @@ assert_equal, ) import pytest - +import pickle import MDAnalysis as mda from MDAnalysisTests.datafiles import PSF, DCD @@ -54,3 +54,8 @@ def test_index(res): def test_atom_order(res): assert_equal(res.atoms.indices, sorted(res.atoms.indices)) + + +def test_residue_pickle(res): + res_in = pickle.loads(pickle.dumps(res)) + assert res_in == res diff --git a/testsuite/MDAnalysisTests/core/test_residuegroup.py b/testsuite/MDAnalysisTests/core/test_residuegroup.py index 835d4379806..1b661964b72 100644 --- a/testsuite/MDAnalysisTests/core/test_residuegroup.py +++ b/testsuite/MDAnalysisTests/core/test_residuegroup.py @@ -21,7 +21,8 @@ # J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787 # import numpy as np -from numpy.testing import assert_equal +import pickle +from numpy.testing import assert_equal, assert_almost_equal import pytest import MDAnalysis as mda @@ -281,3 +282,9 @@ def test_get_prev_residue(self, rg): prev_resids = [r.resid if r is not None else None for r in prev_res] assert_equal(len(prev_res), len(unsorted_rep_res)) assert_equal(prev_resids, resids) + + @pytest.mark.parametrize("selection", ("name CA", "segid 4AKE")) + def test_residuegroup_pickle(self, universe, selection): + seg_res = universe.select_atoms(selection).residues + seg = pickle.loads(pickle.dumps(seg_res)) + assert_almost_equal(seg_res.atoms.positions, seg.atoms.positions) diff --git a/testsuite/MDAnalysisTests/core/test_segment.py b/testsuite/MDAnalysisTests/core/test_segment.py index e83eacefe18..3e0c675d5a3 100644 --- a/testsuite/MDAnalysisTests/core/test_segment.py +++ b/testsuite/MDAnalysisTests/core/test_segment.py @@ -24,6 +24,7 @@ assert_equal, ) import pytest +import pickle import MDAnalysis as mda @@ -62,3 +63,9 @@ def test_advanced_slicing(self, sB): def test_atom_order(self, universe): assert_equal(universe.segments[0].atoms.indices, sorted(universe.segments[0].atoms.indices)) + + @pytest.mark.parametrize("ix", (1, -1)) + def test_residue_pickle(self, universe, ix): + seg_out = universe.segments[ix] + seg_in = pickle.loads(pickle.dumps(seg_out)) + assert seg_in == seg_out diff --git a/testsuite/MDAnalysisTests/core/test_segmentgroup.py b/testsuite/MDAnalysisTests/core/test_segmentgroup.py index 546c5ad44cf..c47f1f6367d 100644 --- a/testsuite/MDAnalysisTests/core/test_segmentgroup.py +++ b/testsuite/MDAnalysisTests/core/test_segmentgroup.py @@ -20,10 +20,9 @@ # MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations. # J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787 # -from numpy.testing import ( - assert_equal, -) +from numpy.testing import assert_equal import pytest +import pickle import MDAnalysis as mda @@ -109,3 +108,15 @@ def test_set_segids_many(): def test_atom_order(universe): assert_equal(universe.segments.atoms.indices, sorted(universe.segments.atoms.indices)) + + +def test_segmentgroup_pickle(): + u = mda.Universe.empty(10) + u.add_Segment(segid="X") + u.add_Segment(segid="Y") + u.add_Segment(segid="Z") + segids = ["A", "X", "Y", "Z"] + u.add_TopologyAttr("segids", values=["A", "X", "Y", "Z"]) + seg_group = mda.SegmentGroup((1, 3), u) + seg = pickle.loads(pickle.dumps(seg_group)) + assert_equal(seg.universe.segments.segids, segids) diff --git a/testsuite/MDAnalysisTests/topology/test_lammpsdata.py b/testsuite/MDAnalysisTests/topology/test_lammpsdata.py index 561efefcdff..6bb4a3beb2f 100644 --- a/testsuite/MDAnalysisTests/topology/test_lammpsdata.py +++ b/testsuite/MDAnalysisTests/topology/test_lammpsdata.py @@ -182,10 +182,11 @@ def test_traj(self, filename): class TestLammpsDataPairIJ(LammpsBase): """Tests the reading of lammps .data topology file with a - PairIJ Coeffs section + PairIJ Coeffs section """ + expected_attrs = ['types', 'resids', 'masses', - 'bonds', 'angles', 'dihedrals'] + 'bonds', 'angles', 'dihedrals', 'impropers'] ref_filename = LAMMPSdata_PairIJ expected_n_atoms = 800 expected_n_atom_types = 2 From 4330ed466c0975c47f8cdac9ae71fbd8eac3ee5f Mon Sep 17 00:00:00 2001 From: Mikhail Glagolev Date: Wed, 4 Jan 2023 21:15:49 +0300 Subject: [PATCH 12/14] Remove a duplicate record due to a merging mess --- package/AUTHORS | 1 - 1 file changed, 1 deletion(-) diff --git a/package/AUTHORS b/package/AUTHORS index 1727d1a2777..0b0a4b3e9d8 100644 --- a/package/AUTHORS +++ b/package/AUTHORS @@ -202,7 +202,6 @@ Chronological list of authors - Utsav Khatu - Patricio Barletta - Mikhail Glagolev - - Patricio Barletta External code From 4e134a6ff23aa14de09f9529218b7cf0906b3f7d Mon Sep 17 00:00:00 2001 From: Mikhail Glagolev Date: Wed, 4 Jan 2023 21:25:17 +0300 Subject: [PATCH 13/14] Fixing the format --- package/CHANGELOG | 1 - 1 file changed, 1 deletion(-) diff --git a/package/CHANGELOG b/package/CHANGELOG index c445b4d0319..96c49fb08b4 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -13,7 +13,6 @@ The rules for this file: * release numbers follow "Semantic Versioning" http://semver.org ------------------------------------------------------------------------------ - ??/??/?? IAlibay, pgbarletta, mglagolev * 2.5.0 From d8fc45a3f94d535f7e1e823a19b0cd1222f718b3 Mon Sep 17 00:00:00 2001 From: Mikhail Glagolev Date: Wed, 4 Jan 2023 23:05:48 +0300 Subject: [PATCH 14/14] Fixing the PEP8 violation --- testsuite/MDAnalysisTests/topology/test_lammpsdata.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/testsuite/MDAnalysisTests/topology/test_lammpsdata.py b/testsuite/MDAnalysisTests/topology/test_lammpsdata.py index 6bb4a3beb2f..44a8af7236d 100644 --- a/testsuite/MDAnalysisTests/topology/test_lammpsdata.py +++ b/testsuite/MDAnalysisTests/topology/test_lammpsdata.py @@ -184,7 +184,7 @@ class TestLammpsDataPairIJ(LammpsBase): """Tests the reading of lammps .data topology file with a PairIJ Coeffs section """ - + expected_attrs = ['types', 'resids', 'masses', 'bonds', 'angles', 'dihedrals', 'impropers'] ref_filename = LAMMPSdata_PairIJ