From 667c36a11e4aeaef52ce64f011d3ec535e6a855d Mon Sep 17 00:00:00 2001 From: DrDomenicoMarson Date: Wed, 15 Mar 2023 10:18:55 +0100 Subject: [PATCH 01/17] attempt to deal with netcdf without time --- package/MDAnalysis/coordinates/TRJ.py | 14 ++++++++++---- 1 file changed, 10 insertions(+), 4 deletions(-) diff --git a/package/MDAnalysis/coordinates/TRJ.py b/package/MDAnalysis/coordinates/TRJ.py index 1c342ded68f..d70a666ea1d 100644 --- a/package/MDAnalysis/coordinates/TRJ.py +++ b/package/MDAnalysis/coordinates/TRJ.py @@ -528,7 +528,7 @@ def __init__(self, filename, n_atoms=None, mmap=None, **kwargs): # len(dimensions['frame']) == 10: in any case, we need to get # the number of frames from somewhere such as the time variable: if self.n_frames is None: - self.n_frames = self.trjfile.variables['time'].shape[0] + self.n_frames = self.trjfile.variables['coordinates'].shape[0] except KeyError: errmsg = (f"NCDF trajectory {self.filename} does not contain " f"frame information") @@ -544,7 +544,10 @@ def __init__(self, filename, n_atoms=None, mmap=None, **kwargs): # checks for not-implemented features (other units would need to be # hacked into MDAnalysis.units) - self._verify_units(self.trjfile.variables['time'].units, 'picosecond') + try: + self._verify_units(self.trjfile.variables['time'].units, 'picosecond') + except KeyError: + pass self._verify_units(self.trjfile.variables['coordinates'].units, 'angstrom') @@ -640,7 +643,10 @@ def _read_frame(self, frame): self.n_frames)) # note: self.trjfile.variables['coordinates'].shape == (frames, n_atoms, 3) ts._pos[:] = self._get_var_and_scale('coordinates', frame) - ts.time = self._get_var_and_scale('time', frame) + try: + ts.time = self._get_var_and_scale('time', frame) + except KeyError: + ts.time = -1 if self.has_velocities: ts._velocities[:] = self._get_var_and_scale('velocities', frame) if self.has_forces: @@ -685,7 +691,7 @@ def _get_dt(self): try: t1 = self.trjfile.variables['time'][1] t0 = self.trjfile.variables['time'][0] - except IndexError: + except (IndexError, KeyError): raise AttributeError return t1 - t0 From c23489780d2a11c480daa1d39a81b04287997fc1 Mon Sep 17 00:00:00 2001 From: DrDomenicoMarson Date: Wed, 15 Mar 2023 10:30:40 +0100 Subject: [PATCH 02/17] NetCDF update --- package/AUTHORS | 1 + package/CHANGELOG | 5 ++++- 2 files changed, 5 insertions(+), 1 deletion(-) diff --git a/package/AUTHORS b/package/AUTHORS index 01b535d69fe..7f360a76ab3 100644 --- a/package/AUTHORS +++ b/package/AUTHORS @@ -209,6 +209,7 @@ Chronological list of authors - Vishal Parmar - Moritz Schaeffler - Xu Hong Chen + - DrDomenicoMarson External code ------------- diff --git a/package/CHANGELOG b/package/CHANGELOG index 55e6e25c998..2f99de82be5 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -15,10 +15,13 @@ The rules for this file: ------------------------------------------------------------------------------ ??/??/?? IAlibay, pgbarletta, mglagolev, hmacdope, manuel.nuno.melo, chrispfae, - ooprathamm, MeetB7, BFedder, v-parmar, MoSchaeffler, jbarnoud, jandom, xhgchen + ooprathamm, MeetB7, BFedder, v-parmar, MoSchaeffler, jbarnoud, jandom, + xhgchen, DrDomenicoMarson * 2.5.0 Fixes + * First attempt to deal with NetCDF trajectories without `time` variable + (Issue #4073) * Add tests for "No path data" exception raise in test_psa.py (Issue #4036) * Fix uninitialized `format` variable issue when calling `selections.get_writer` directly (PR #4043) * Fix tests should use results.rmsf to avoid DeprecationWarning (Issue #3695) From 8fa6411f92689695dfc92b4702734ab2bb2ea83f Mon Sep 17 00:00:00 2001 From: DrDomenicoMarson Date: Wed, 15 Mar 2023 20:10:14 +0100 Subject: [PATCH 03/17] edited to my real name --- package/AUTHORS | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/package/AUTHORS b/package/AUTHORS index 7f360a76ab3..4fcf466fd99 100644 --- a/package/AUTHORS +++ b/package/AUTHORS @@ -209,7 +209,7 @@ Chronological list of authors - Vishal Parmar - Moritz Schaeffler - Xu Hong Chen - - DrDomenicoMarson + - Domenico Marson External code ------------- From 8c34f94d7a722f4c03589ab9daeff0473cd06008 Mon Sep 17 00:00:00 2001 From: DrDomenicoMarson Date: Wed, 15 Mar 2023 20:30:57 +0100 Subject: [PATCH 04/17] time is now setted based on frame index --- package/MDAnalysis/coordinates/TRJ.py | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/package/MDAnalysis/coordinates/TRJ.py b/package/MDAnalysis/coordinates/TRJ.py index d70a666ea1d..0da7c75fa75 100644 --- a/package/MDAnalysis/coordinates/TRJ.py +++ b/package/MDAnalysis/coordinates/TRJ.py @@ -546,8 +546,9 @@ def __init__(self, filename, n_atoms=None, mmap=None, **kwargs): # hacked into MDAnalysis.units) try: self._verify_units(self.trjfile.variables['time'].units, 'picosecond') + self.has_time = True except KeyError: - pass + self.has_time = False self._verify_units(self.trjfile.variables['coordinates'].units, 'angstrom') @@ -643,10 +644,10 @@ def _read_frame(self, frame): self.n_frames)) # note: self.trjfile.variables['coordinates'].shape == (frames, n_atoms, 3) ts._pos[:] = self._get_var_and_scale('coordinates', frame) - try: + if self.has_time: ts.time = self._get_var_and_scale('time', frame) - except KeyError: - ts.time = -1 + else: + ts.time = frame * self.dt if self.has_velocities: ts._velocities[:] = self._get_var_and_scale('velocities', frame) if self.has_forces: From 5dd70fdf1233b06ba020d2bda51d9ff9d598540a Mon Sep 17 00:00:00 2001 From: DrDomenicoMarson Date: Wed, 15 Mar 2023 20:49:30 +0100 Subject: [PATCH 05/17] added the tests for cpptraj netcdf trajs --- .../coordinates/test_netcdf.py | 22 +- .../data/Amber/cpptraj_traj.prmtop | 23759 ++++++++++++++++ .../data/Amber/cpptraj_traj_1.nc | Bin 0 -> 159624 bytes .../data/Amber/cpptraj_traj_2.nc | Bin 0 -> 159624 bytes testsuite/MDAnalysisTests/datafiles.py | 5 + 5 files changed, 23785 insertions(+), 1 deletion(-) create mode 100644 testsuite/MDAnalysisTests/data/Amber/cpptraj_traj.prmtop create mode 100644 testsuite/MDAnalysisTests/data/Amber/cpptraj_traj_1.nc create mode 100644 testsuite/MDAnalysisTests/data/Amber/cpptraj_traj_2.nc diff --git a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py index 13f656fc0af..d8994ae1c34 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py +++ b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py @@ -35,7 +35,9 @@ from MDAnalysisTests.datafiles import (PFncdf_Top, PFncdf_Trj, GRO, TRR, XYZ_mini, - PRM_NCBOX, TRJ_NCBOX, DLP_CONFIG) + PRM_NCBOX, TRJ_NCBOX, DLP_CONFIG, + CPPTRAJ_TRAJ_TOP, + CPPTRAJ_TRAJ_1, CPPTRAJ_TRAJ_2) from MDAnalysisTests.coordinates.test_trj import _TRJReaderTest from MDAnalysisTests.coordinates.reference import (RefVGV, RefTZ2) from MDAnalysisTests import make_Universe @@ -299,6 +301,24 @@ def test_box(self, universe, index, expected): assert_almost_equal(self.box_refs[expected], universe.dimensions) +class TestNCDFReader4(object): + """NCDF Trajectory exported by cpptaj, without `time` variable. + """ + prec = 3 + + @pytest.fixture(scope='class') + def u(self): + return mda.Universe(CPPTRAJ_TRAJ_TOP, + [CPPTRAJ_TRAJ_1, CPPTRAJ_TRAJ_2]) + + def test_positions_1(self, u): + """Check positions on first frame""" + #u.trajectory + ref_times = [0.0, 1.0, 2.0, 0.0, 1.0, 2.0] + time_list = [ts.time for ts in u.trajectory] + assert ref_times == time_list + + class _NCDFGenerator(object): """A class for generating abitrary ncdf files and exhaustively test edge cases which might not be found in the wild""" diff --git a/testsuite/MDAnalysisTests/data/Amber/cpptraj_traj.prmtop b/testsuite/MDAnalysisTests/data/Amber/cpptraj_traj.prmtop new file mode 100644 index 00000000000..eada8384de4 --- /dev/null +++ b/testsuite/MDAnalysisTests/data/Amber/cpptraj_traj.prmtop @@ -0,0 +1,23759 @@ +%VERSION VERSION_STAMP = 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4375 4390 4391 4392 4373 4374 4375 4376 4377 + 4378 4379 4380 4381 4390 4391 4392 4374 4375 4376 + 4377 4378 4390 4375 4376 4377 4378 4390 4376 4377 + 4378 4379 4380 4381 4382 4383 4390 4377 4378 4379 + 4380 4381 4378 4379 4380 4381 4379 4380 4381 4382 + 4383 4384 4387 4380 4381 4382 4383 4381 4382 4383 + 4382 4383 4384 4385 4386 4387 4388 4389 4383 4384 + 4387 4384 4385 4386 4387 4388 4389 4385 4386 4387 + 4388 4389 4386 4387 4387 4388 4389 4389 0 4391 + 4392 4393 4394 4395 4396 4401 4392 4393 4394 4393 + 4394 4395 4396 4397 4398 4399 4401 4402 4403 4394 + 4395 4396 4401 4395 4396 4397 4398 4399 4400 4401 + 4402 4403 4396 4397 4398 4399 4401 4402 4403 4397 + 4398 4399 4400 4401 4402 4403 4398 4399 4400 4401 + 4399 4400 4401 4400 4401 0 4402 4403 4403 0 + 0 0 0 0 0 0 +%FLAG HBOND_ACOEF +%FORMAT(5E16.8) + +%FLAG HBOND_BCOEF +%FORMAT(5E16.8) + +%FLAG HBCUT +%FORMAT(5E16.8) + +%FLAG AMBER_ATOM_TYPE +%FORMAT(20a4) +N3 H H H CX HP 2C HC HC CO O2 O2 C O N H CX H1 2C HC +HC CO O2 O2 C O N H CX H1 CT HC HC C* CW H4 NA H CN CA +HA CA HA CA HA CA HA CB C O N H CX H1 2C HC HC 2C HC HC +CO O2 O2 C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC +HC HC C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H +CX H1 2C HC HC CO O2 O2 C O N H CX H1 H1 C O N H CX +H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 3C HC +CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 3C H1 CT +HC HC HC OH HO C O N H CX H1 3C HC CT HC HC HC CT HC HC +HC C O N H CX H1 H1 C O N H CX H1 2C HC HC 2C HC HC +C O N H H C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 +N2 H CA N2 H H N2 H H C O N H CX H1 3C HC CT HC HC +HC 2C HC HC CT HC HC HC C O N H CX H1 H1 C O N H CX +H1 2C H1 H1 OH HO C O N H CX H1 H1 C O N H CX H1 2C +H1 H1 OH HO C O N H CX H1 CT HC HC CA CA HA CA HA CA HA +CA HA CA HA C O N H CX H1 H1 C O N H CX H1 3C H1 CT +HC HC HC OH HO C O N H CX H1 3C HC CT HC HC HC CT HC HC +HC C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA +CA HA C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP +N3 H H H C O N H CX H1 H1 C O N H CX H1 C8 HC HC +C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 CT +HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N +H CX H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CX H1 +H1 C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 3C +HC CT HC HC HC CT HC HC HC C O N H CX H1 CT HC HC HC C +O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX +H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N +H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 C O N H CX H1 +2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C +HC HC C O N H H C O N H CX H1 3C HC CT HC HC HC CT +HC HC HC C O N H CX H1 3C H1 CT HC HC HC OH HO C O N +H CX H1 CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CX +H1 C O N H CX H1 3C H1 CT HC HC HC OH HO C O N CT H1 +H1 CT HC HC CT HC HC CX H1 C O N H CX H1 2C HC HC 2C HC +HC C O N H H C O N H CX H1 2C HC HC 2C HC HC C O +N H H C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC +HC HC C O N H CX H1 2C HC HC 2C HC HC C O N H H C +O N H CX H1 CT HC HC HC C O N H CX H1 CT HC HC CA CA +HA CA HA CA HA CA HA CA HA C O N H CX H1 C8 HC HC C8 HC +HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 2C HC HC +C O N H H C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 +C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H +CX H1 H1 C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C +O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O +N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 +H H C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP +N3 H H H C O N H CX H1 3C H1 CT HC HC HC OH HO C O +N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 +H H C O N H CX H1 CT HC HC CC NB CR H5 NA H CW H4 C +O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX +H1 2C HC HC C O N H H C O N H CX H1 3C HC CT HC HC +HC 2C HC HC CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT +HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC +HC HC CT HC HC HC C O N H CX H1 CT HC HC CA CA HA CA HA +CA HA CA HA CA HA C O N H CX H1 2C HC HC 2C H1 H1 S CT +H1 H1 H1 C O N H CX H1 H1 C O N H CX H1 CT HC HC CA +CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 2C H1 H1 +OH HO C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H +CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O +N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 2C HC +HC 2C HC HC C O N H H C O N H CX H1 2C HC HC 3C HC +CT HC HC HC CT HC HC HC C O N H CX H1 CT HC HC HC C O +N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N +H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 3C +H1 CT HC HC HC OH HO C O N H CX H1 2C HC HC 2C HC HC C +O N H H C O N H CX H1 CT HC HC C* CW H4 NA H CN CA +HA CA HA CA HA CA HA CB C O N H CX H1 2C H1 H1 SH HS C +O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 +H1 C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C H1 +H1 OH HO C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC +HC HC C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA +HA CA HA C O N H CX H1 CT HC HC CC NB CR H5 NA H CW H4 +C O N H CX H1 CT HC HC CC NB CR H5 NA H CW H4 C O N +H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H +CX H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CX H1 3C +HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 3C HC +CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 2C HC HC +2C HC HC CO O2 O2 C O N H CX H1 3C H1 CT HC HC HC OH HO +C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H +H H C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA +CA HA C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N +H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 C O N H CX H1 +3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 C8 +HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX +H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 +3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 2C +HC HC CO O2 O2 C O N H CX H1 3C HC CT HC HC HC 2C HC HC +CT HC HC HC C O N H CX H1 CT HC HC HC C O N H CX H1 +C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O +N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX +H1 3C H1 CT HC HC HC OH HO C O N H CX H1 CT HC HC HC C +O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H +CX H1 H1 C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 +C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 CT HC +HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 2C +HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 CT HC +HC CC NB CR H5 NA H CW H4 C O N H CX H1 CT HC HC HC C +O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H +H C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 3C HC +CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 3C HC CT +HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 CT HC HC CC +NB CR H5 NA H CW H4 C O N H CX H1 C8 HC HC C8 HC HC C8 +H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 2C HC HC +CO O2 O2 C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC +HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP +N3 H H H C O N H CX H1 2C H1 H1 OH HO C O N H CX +H1 2C HC HC C O N H H C O N H CX H1 2C HC HC C O +N H H C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC +HC HC C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA +CA HA C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC +HC C O N H CX H1 CT HC HC CC NB CR H5 NA H CW H4 C O +N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 2C +HC HC CO O2 O2 C O N H CX H1 2C HC HC 3C HC CT HC HC HC +CT HC HC HC C O N H CX H1 3C H1 CT HC HC HC OH HO C O +N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 +C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H +CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX +H1 H1 C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 +CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 +H1 C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC +C O N H CX H1 CT HC HC HC C O N H CX H1 3C H1 CT HC +HC HC OH HO C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C +O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H +H C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 C8 HC +HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H +CX H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB +C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 H1 C O +N H CX H1 2C H1 H1 OH HO C O N H CX H1 CT HC HC CC NA +H CR H5 NB CV H4 C O N H CX H1 2C HC HC 2C HC HC C O +N H H C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA +HA CA HA C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O +N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX +H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 +2C H1 H1 OH HO C O N H CX H1 H1 C O N H CX H1 2C H1 +H1 OH HO C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC +HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC +HC C O N H CX H1 CT HC HC C* CW H4 NA H CN CA HA CA HA +CA HA CA HA CB C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 +H1 H1 C O N H CX H1 CT HC HC HC C O N CT H1 H1 CT HC +HC CT HC HC CX H1 C O N H CX H1 2C HC HC 2C HC HC CO O2 +O2 C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N +H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H +CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H +C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 C O N +H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 +2C HC HC CO O2 O2 C O N H CX H1 C8 HC HC C8 HC HC C8 HC +HC C8 HP HP N3 H H H C O N H CX H1 2C HC HC C O N +H H C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H +CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N +H CX H1 2C H1 H1 OH HO C O N H CX H1 CT HC HC CA CA HA +CA HA CA HA CA HA CA HA C O N H CX H1 2C HC HC 2C HC HC +C O N H H C O N H CX H1 2C H1 H1 OH HO C O N H +CX H1 2C HC HC CO O2 O2 C O N H CX H1 3C HC CT HC HC HC +CT HC HC HC C O N H CX H1 CT HC HC CA CA HA CA HA C OH +HO CA HA CA HA C O N H CX H1 CT HC HC HC C O N H CX +H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX +H1 H1 C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC +HC C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N +H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H +CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N +H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 2C HC +HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC +2C H1 H1 S CT H1 H1 H1 C O N H CX H1 3C H1 CT HC HC HC +OH HO C O N H CX H1 H1 C O N H CX H1 2C HC HC 2C HC +HC C O N H H C O N H CX H1 2C HC HC 3C HC CT HC HC +HC CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CX H1 C +O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA +C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C HC HC +C O N H H C O N H CX H1 3C HC CT HC HC HC 2C HC HC +CT HC HC HC C O N H CX H1 2C HC HC C O N H H C O +N H CX H1 2C HC HC C O N H H C O N H CX H1 C8 HC +HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H +CX H1 2C HC HC CO O2 O2 C O N H CX H1 2C HC HC 2C HC HC +C O N H H C O N H CX H1 3C HC CT HC HC HC 2C HC HC +CT HC HC HC C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT +HC HC HC C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA +HA CA HA C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 +C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H +CX H1 H1 C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H +CA N2 H H N2 H H C O N H CX H1 H1 C O N H CX H1 +CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX +H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 +2C H1 H1 OH HO C O N CT H1 H1 CT HC HC CT HC HC CX H1 C +O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 2C HC HC +3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C H1 H1 OH +HO C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 +H H H C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C +O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H +N2 H H C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 +2C HC HC C O N H H C O N H CX H1 2C H1 H1 SH HS C +O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 C8 +HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX +H1 CT HC HC HC C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 +H1 H1 C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP +N3 H H H C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 +H CA N2 H H N2 H H C O N H CX H1 2C HC HC 3C HC CT +HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C H1 H1 S +CT H1 H1 H1 C O N H CX H1 CT HC HC HC C O N H CX H1 +2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 2C H1 H1 SH HS +C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C +O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H +H C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 +H H H C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP +HP N3 H H H C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 +N2 H CA N2 H H N2 H H C O N H CX H1 2C HC HC CO O2 +O2 C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H +CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H +C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 +2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 CT +HC HC CA CA HA CA HA CA HA CA HA CA HA C O N CT H1 H1 CT +HC HC CT HC HC CX H1 C O N H CX H1 2C HC HC 2C HC HC C +O N H H C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT +HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC +HC HC C O N H CX H1 CT HC HC HC C O N H CX H1 2C H1 +H1 OH HO C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC +HC HC C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N +H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H +CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX +H1 CT HC HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 +N2 H CA N2 H H N2 H H C O N H CX H1 2C H1 H1 OH HO +C O2 O2 Cl- Cl- Cl- Cl- Cl- Cl- +%FLAG TREE_CHAIN_CLASSIFICATION +%FORMAT(20a4) +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M E M E 3 E +E B E E M E M E M E 3 E E B B E B E S B +E B E B E S E E M E M E M E 3 E E 3 E E +B E E M E M E M E 3 E 3 E E E 3 E E 3 E +E E M E M 3 E E 3 E E B E E M E M E M E +M E 3 E E B E E M E M E M E E M E M E M +E 3 E E 3 E E B E B E E M E M E M E 3 E +3 E E E 3 E E 3 E E E M E M E M E 3 E 3 +E E E S E M E M E M E 3 E 3 E E E 3 E E +E M E M E M E E M E M E M E 3 E E 3 E E +B E B E E M E M E M E 3 E E 3 E E 3 E E +B E B B E E B E E M E M E M E 3 E 3 E E +E 3 E E 3 E E E M E M E M E E M E M E M +E 3 E E S E M E M E M E E M E M E M E 3 +E E S E M E M E M E 3 E E B B E B E B E +S E S E M E M E M E E M E M E M E 3 E 3 +E E E S E M E M E M E 3 E 3 E E E 3 E E +E M E M E M E 3 E E B B E B E B S E S E +S E M E M E M E 3 E E 3 E E 3 E E 3 E E +3 E E E M E M E M E E M E M E M E 3 E E +3 E E 3 E E 3 E E 3 E E E M E M E M E 3 +E E B B E B E S B E B E B E S E E M E M +E M E 3 E E B E S E B E B E M E M E M E +E M E M E M E 3 E E B E E M E M E M E 3 +E 3 E E E 3 E E E M E M E M E 3 E E E M +E M E M E 3 E 3 E E E 3 E E E M E M E M +E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M +E M E 3 E E 3 E E S 3 E E E M E M E M E +3 E E 3 E 3 E E E 3 E E E M E M E M E 3 +E E B E B E E M E M E M E 3 E 3 E E E 3 +E E E M E M E M E 3 E 3 E E E S E M E M +E M E 3 E E E M E M 3 E E 3 E E B E E M +E M E M E M E 3 E 3 E E E S E M E M 3 E +E 3 E E B E E M E M E M E M E 3 E E 3 E +E B E B E E M E M E M E 3 E E 3 E E B E +B E E M E M E M E 3 E E 3 E 3 E E E 3 E +E E M E M E M E 3 E E 3 E E B E B E E M +E M E M E 3 E E E M E M E M E 3 E E B B +E B E B E S E S E M E M E M E 3 E E 3 E +E 3 E E 3 E E 3 E E E M E M E M E 3 E E +B E B E E M E M E M E 3 E E 3 E E B E E +M E M E M E 3 E 3 E E E 3 E E E M E M E +M E E M E M E M E 3 E 3 E E E 3 E E E M +E M E M E 3 E E 3 E 3 E E E 3 E E E M E +M E M E 3 E E 3 E E 3 E E B E B B E E B +E E M E M E M E 3 E E 3 E E 3 E E 3 E E +3 E E E M E M E M E 3 E 3 E E 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zW)$vOPG5z)xEWN2g3-S4=(!-S7i*#@HxACpPsM{(H<16oLb#}=ihE{uDCc+N>6Rq^ z?ehdxf0Er8b6vEq-GGV}vyNyguWz~x`pm^N(G>Q)2WPfmmc;Oj`@lrp?dbuSYCqKm$voQGX?Ij*~p2k!I z*7AS#60fQfF-5f%LW7x-YTHrsTL8TON@rf`MocZ)4IdY6@!s_!>WlN>H^5YU-+K>r zr)=RZw^jU5pN%PJRNyg06TQw`qJB{ny!*{UFI5fH-cN zw59d%Oq?V-S1Dk|FHcBpLPYyRPt-TfAd~8qXdSg#*sOSu)h}EyU79%sZPLiJ)545( z^N|`ueN2Wk6kHx-;*AWE=9qy6x(85PrbO-OZA_(ZZR*MI;0|Ns9#%R-;& literal 0 HcmV?d00001 diff --git a/testsuite/MDAnalysisTests/datafiles.py b/testsuite/MDAnalysisTests/datafiles.py index 68417b9e560..f4b952d814a 100644 --- a/testsuite/MDAnalysisTests/datafiles.py +++ b/testsuite/MDAnalysisTests/datafiles.py @@ -102,6 +102,7 @@ "PRM12", "TRJ12_bz2", # Amber (v12 format, Issue 100) "PRMncdf", "TRJncdf", "NCDF", # Amber (netcdf) "PFncdf_Top", "PFncdf_Trj", # Amber ncdf with Positions and Forces + "CPPTRAJ_TRAJ_TOP", "CPPTRAJ_TRAJ_1", "CPPTRAJ_TRAJ_2", # Amber ncdf extracted from CPPTRAJ "PRMcs", # Amber (format, Issue 1331) "PRMNCRST", # Amber ncrst with positions/forces/velocities "PRM_NCBOX", "TRJ_NCBOX", # Amber parm7 + nc w/ pos/forces/vels/box @@ -429,6 +430,10 @@ PFncdf_Top = resource_filename(__name__, 'data/Amber/posfor.top') PFncdf_Trj = resource_filename(__name__, 'data/Amber/posfor.ncdf') +CPPTRAJ_TRAJ_TOP = resource_filename(__name__, 'data/Amber/cpptraj_traj.prmtop') +CPPTRAJ_TRAJ_1 = resource_filename(__name__, 'data/Amber/cpptraj_traj_1.nc') +CPPTRAJ_TRAJ_2 = resource_filename(__name__, 'data/Amber/cpptraj_traj_2.nc') + PRMpbc = resource_filename(__name__, 'data/Amber/capped-ala.prmtop') TRJpbc_bz2 = resource_filename(__name__, 'data/Amber/capped-ala.mdcrd.bz2') From 98860aee59bcfed3c90db614faecaf3e4243668e Mon Sep 17 00:00:00 2001 From: DrDomenicoMarson Date: Wed, 15 Mar 2023 21:15:39 +0100 Subject: [PATCH 06/17] shrinked the cpptraj traj test files --- .../data/Amber/cpptraj_traj.prmtop | 23490 +--------------- .../data/Amber/cpptraj_traj_1.nc | Bin 159624 -> 3924 bytes .../data/Amber/cpptraj_traj_2.nc | Bin 159624 -> 3924 bytes 3 files changed, 224 insertions(+), 23266 deletions(-) diff --git a/testsuite/MDAnalysisTests/data/Amber/cpptraj_traj.prmtop b/testsuite/MDAnalysisTests/data/Amber/cpptraj_traj.prmtop index eada8384de4..df8f1e30e88 100644 --- a/testsuite/MDAnalysisTests/data/Amber/cpptraj_traj.prmtop +++ b/testsuite/MDAnalysisTests/data/Amber/cpptraj_traj.prmtop @@ -1,11 +1,11 @@ -%VERSION VERSION_STAMP = V0001.000 DATE = 03/21/22 09:11:45 +%VERSION VERSION_STAMP = V0001.000 DATE = 03/15/23 21:14:40 %FLAG TITLE %FORMAT(20a4) default_name %FLAG POINTERS %FORMAT(10I8) - 4409 15 2213 2239 5036 3022 10089 9609 0 0 - 24336 279 2239 3022 9609 69 161 202 37 0 + 84 10 37 48 86 65 166 197 0 0 + 455 5 48 65 197 33 70 86 37 0 0 0 0 0 0 0 0 1 24 0 0 %FLAG ATOM_NAME @@ -14,223 +14,7 @@ N H1 H2 H3 CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB2 HB3 CG CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB 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97 111 + 16 17 18 19 20 21 27 34 42 51 22 23 24 25 26 27 28 35 43 52 - 62 73 85 98 112 29 30 31 32 33 - 34 35 36 44 53 63 74 86 99 113 + 29 30 31 32 33 34 35 36 44 53 37 38 39 40 41 42 43 44 45 54 - 64 75 87 100 114 46 47 48 49 50 - 51 52 53 54 55 65 76 88 101 115 - 56 57 58 59 60 61 62 63 64 65 - 66 77 89 102 116 67 68 69 70 71 - 72 73 74 75 76 77 78 90 103 117 - 79 80 81 82 83 84 85 86 87 88 - 89 90 91 104 118 92 93 94 95 96 - 97 98 99 100 101 102 103 104 105 119 - 106 107 108 109 110 111 112 113 114 115 - 116 117 118 119 120 + 46 47 48 49 50 51 52 53 54 55 %FLAG RESIDUE_LABEL %FORMAT(20a4) -ASP ASP TRP GLU ILE PRO ASP GLY GLN ILE THR VAL GLY GLN ARG ILE GLY SER GLY SER -PHE GLY THR VAL TYR LYS GLY LYS TRP HIE GLY ASP VAL ALA VAL LYS MET LEU ASN VAL -THR ALA PRO THR PRO GLN GLN LEU GLN ALA PHE LYS ASN GLU VAL GLY VAL LEU ARG LYS -THR ARG HIE VAL ASN ILE LEU LEU PHE MET GLY TYR SER THR LYS PRO GLN LEU ALA ILE -VAL THR GLN TRP CYS GLU GLY SER SER LEU TYR HIE HIE LEU HIE ILE ILE GLU THR LYS -PHE GLU MET ILE LYS LEU ILE ASP ILE ALA ARG GLN THR ALA GLN GLY MET ASP TYR LEU -HIE ALA LYS SER ILE ILE HIE ARG ASP LEU LYS SER ASN ASN ILE PHE LEU HIE GLU ASP -LEU THR VAL LYS ILE GLY ASP PHE GLY LEU ALA THR GLU LYS SER ARG TRP SER GLY SER -HID GLN PHE GLU GLN LEU SER GLY SER ILE LEU TRP MET ALA PRO GLU VAL ILE ARG MET -GLN ASP LYS ASN PRO TYR SER PHE GLN SER ASP VAL TYR ALA PHE GLY ILE VAL LEU TYR -GLU LEU MET THR GLY GLN LEU PRO TYR SER ASN ILE ASN ASN ARG ASP GLN ILE ILE PHE -MET VAL GLY ARG GLY TYR LEU SER PRO ASP LEU SER LYS VAL ARG SER ASN CYS PRO LYS -ALA MET LYS ARG LEU MET ALA GLU CYS LEU LYS LYS LYS ARG ASP GLU ARG PRO LEU PHE -PRO GLN ILE LEU ALA SER ILE GLU LEU LEU ALA ARG SER Cl- Cl- Cl- Cl- Cl- Cl- +ASP ASP TRP GLU ILE %FLAG RESIDUE_POINTER %FORMAT(10I8) - 1 15 27 51 66 85 99 111 118 135 - 154 168 184 191 208 232 251 258 269 276 - 287 307 314 328 344 365 387 394 416 440 - 457 464 476 492 502 518 540 557 576 590 - 606 620 630 644 658 672 689 706 725 742 - 752 772 794 808 823 839 846 862 881 905 - 927 941 965 982 998 1012 1031 1050 1069 1089 - 1106 1113 1134 1145 1159 1181 1195 1212 1231 1241 - 1260 1276 1290 1307 1331 1342 1357 1364 1375 1386 - 1405 1426 1443 1460 1479 1496 1515 1534 1549 1563 - 1585 1605 1620 1637 1656 1678 1697 1716 1728 1747 - 1757 1781 1798 1812 1822 1839 1846 1863 1875 1896 - 1915 1932 1942 1964 1975 1994 2013 2030 2054 2066 - 2085 2107 2118 2132 2146 2165 2185 2204 2221 2236 - 2248 2267 2281 2297 2319 2338 2345 2357 2377 2384 - 2403 2413 2427 2442 2464 2475 2499 2523 2534 2541 - 2552 2569 2586 2606 2621 2638 2657 2668 2675 2686 - 2705 2724 2748 2765 2775 2789 2804 2820 2839 2863 - 2880 2897 2909 2931 2945 2959 2980 2991 3011 3028 - 3039 3051 3067 3088 3098 3118 3125 3144 3160 3179 - 3200 3215 3234 3251 3265 3272 3289 3308 3322 3343 - 3354 3368 3387 3401 3415 3439 3451 3468 3487 3506 - 3526 3543 3559 3566 3590 3597 3618 3637 3648 3662 - 3674 3693 3704 3726 3742 3766 3777 3791 3802 3816 - 3838 3848 3865 3887 3911 3930 3947 3957 3972 3983 - 4002 4024 4046 4068 4092 4104 4119 4143 4157 4176 - 4196 4210 4227 4246 4265 4275 4286 4305 4320 4339 - 4358 4368 4392 4404 4405 4406 4407 4408 4409 + 1 15 27 51 66 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 6.56000000E+02 3.17000000E+02 3.10000000E+02 3.17000000E+02 3.67000000E+02 3.37000000E+02 4.69000000E+02 4.69000000E+02 4.69000000E+02 4.47000000E+02 4.28000000E+02 4.27000000E+02 5.46000000E+02 3.88000000E+02 3.17000000E+02 3.10000000E+02 3.10000000E+02 3.10000000E+02 - 3.10000000E+02 3.10000000E+02 3.10000000E+02 3.10000000E+02 3.37000000E+02 - 3.17000000E+02 3.20000000E+02 4.81000000E+02 3.37000000E+02 3.10000000E+02 - 3.10000000E+02 3.20000000E+02 3.17000000E+02 4.50000000E+02 4.69000000E+02 - 3.67000000E+02 4.77000000E+02 4.88000000E+02 4.10000000E+02 5.18000000E+02 - 3.17000000E+02 2.27000000E+02 2.27000000E+02 2.37000000E+02 4.10000000E+02 - 4.22000000E+02 5.12000000E+02 6.56000000E+02 3.40000000E+02 3.40000000E+02 + 3.10000000E+02 3.10000000E+02 3.10000000E+02 3.40000000E+02 3.40000000E+02 4.34000000E+02 3.40000000E+02 4.34000000E+02 3.67000000E+02 4.34000000E+02 - 3.67000000E+02 3.40000000E+02 3.40000000E+02 3.40000000E+02 5.53000000E+02 - 3.40000000E+02 4.34000000E+02 3.40000000E+02 3.40000000E+02 3.40000000E+02 - 3.40000000E+02 3.67000000E+02 2.74000000E+02 3.67000000E+02 + 3.67000000E+02 3.40000000E+02 3.40000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.22900000E+00 1.33500000E+00 1.25000000E+00 1.52200000E+00 1.52600000E+00 1.52200000E+00 1.47100000E+00 1.44900000E+00 1.40400000E+00 1.40000000E+00 1.40000000E+00 1.41900000E+00 1.38000000E+00 1.38100000E+00 1.35200000E+00 1.45900000E+00 1.49500000E+00 1.52600000E+00 1.52600000E+00 1.52600000E+00 - 1.52600000E+00 1.52600000E+00 1.52600000E+00 1.52600000E+00 1.44900000E+00 - 1.52200000E+00 1.41000000E+00 1.34000000E+00 1.46300000E+00 1.52600000E+00 - 1.52600000E+00 1.41000000E+00 1.51000000E+00 1.36400000E+00 1.40900000E+00 - 1.47100000E+00 1.34300000E+00 1.33500000E+00 1.39400000E+00 1.37100000E+00 - 1.50400000E+00 1.81000000E+00 1.81000000E+00 1.81000000E+00 1.39400000E+00 - 1.38500000E+00 1.37500000E+00 1.25000000E+00 1.09000000E+00 1.09000000E+00 + 1.52600000E+00 1.52600000E+00 1.52600000E+00 1.09000000E+00 1.09000000E+00 1.01000000E+00 1.09000000E+00 1.01000000E+00 1.08000000E+00 1.01000000E+00 - 1.08000000E+00 1.09000000E+00 1.09000000E+00 1.09000000E+00 9.60000000E-01 - 1.09000000E+00 1.01000000E+00 1.09000000E+00 1.09000000E+00 1.09000000E+00 - 1.09000000E+00 1.08000000E+00 1.33600000E+00 1.08000000E+00 + 1.08000000E+00 1.09000000E+00 1.09000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 7.00000000E+01 @@ -3439,33 +130,14 @@ PRO GLN ILE LEU ALA SER ILE GLU LEU LEU ALA ARG SER Cl- Cl- Cl- Cl- Cl- Cl- 6.30000000E+01 6.30000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 6.30000000E+01 6.30000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 8.00000000E+01 6.30000000E+01 - 4.00000000E+01 5.00000000E+01 4.00000000E+01 6.30000000E+01 4.00000000E+01 - 4.00000000E+01 4.00000000E+01 8.00000000E+01 4.00000000E+01 5.00000000E+01 - 4.00000000E+01 8.00000000E+01 8.00000000E+01 7.00000000E+01 6.30000000E+01 - 5.00000000E+01 5.00000000E+01 4.00000000E+01 7.00000000E+01 5.00000000E+01 - 8.00000000E+01 6.30000000E+01 4.00000000E+01 4.00000000E+01 8.00000000E+01 - 5.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 6.30000000E+01 - 6.30000000E+01 8.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 - 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 - 6.20000000E+01 5.00000000E+01 4.00000000E+01 6.30000000E+01 5.00000000E+01 - 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 - 7.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 - 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 - 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 - 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 + 4.00000000E+01 4.00000000E+01 6.30000000E+01 4.00000000E+01 4.00000000E+01 + 4.00000000E+01 8.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 - 3.50000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 - 5.50000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 - 3.50000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 - 5.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 - 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 - 5.00000000E+01 5.00000000E+01 4.30000000E+01 5.00000000E+01 5.00000000E+01 - 5.00000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14501057E+00 2.12755727E+00 2.19911580E+00 1.93906163E+00 2.04203610E+00 @@ -3474,33 +146,14 @@ PRO GLN ILE LEU ALA SER ILE GLU LEU LEU ALA ARG SER Cl- Cl- Cl- Cl- Cl- Cl- 2.09439600E+00 2.02807346E+00 2.31779824E+00 1.82212452E+00 1.85703112E+00 1.94778828E+00 1.89717371E+00 1.89891904E+00 2.35445017E+00 1.93906163E+00 2.18166250E+00 2.24449438E+00 2.01760148E+00 1.91462701E+00 1.93906163E+00 - 1.91113635E+00 2.12755727E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 - 1.91113635E+00 1.91113635E+00 1.91462701E+00 1.91113635E+00 2.05948940E+00 - 1.91113635E+00 1.91462701E+00 2.10137732E+00 2.03505478E+00 1.93906163E+00 - 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.09439600E+00 2.15024656E+00 - 1.94080696E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91462701E+00 - 1.91113635E+00 2.09439600E+00 1.98967620E+00 2.09439600E+00 2.09439600E+00 - 2.09439600E+00 1.94080696E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 - 2.04203610E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.97396823E+00 - 1.72613137E+00 2.00189351E+00 1.91113635E+00 1.93906163E+00 1.89542838E+00 - 2.04203610E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 - 2.09439600E+00 2.19911580E+00 2.04203610E+00 2.09439600E+00 1.91113635E+00 - 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 - 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.06018753E+00 - 1.91113635E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.14850123E+00 - 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 + 1.91113635E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 + 1.91113635E+00 1.91462701E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 + 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.06018753E+00 1.91113635E+00 + 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.14850123E+00 2.09439600E+00 + 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 - 1.91113635E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 - 1.89368305E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 - 1.91113635E+00 2.06647072E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 - 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 - 1.91113635E+00 1.91113635E+00 1.97222290E+00 2.09439600E+00 1.91113635E+00 - 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 - 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 - 1.91113635E+00 1.91113635E+00 1.67551680E+00 2.09439600E+00 2.09439600E+00 - 2.09439600E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.50000000E+00 2.00000000E+00 1.80000000E+00 8.00000000E-01 0.00000000E+00 @@ -3514,36 +167,13 @@ PRO GLN ILE LEU ALA SER ILE GLU LEU LEU ALA ARG SER Cl- Cl- Cl- Cl- Cl- Cl- 7.90000000E-02 3.13000000E-01 3.10000000E-02 4.21000000E-01 3.93000000E-01 1.44000000E-01 1.45000000E-01 3.90000000E-01 6.40000000E-02 1.36700000E+00 2.22000000E-01 6.08000000E-01 5.60000000E-02 1.00000000E-01 1.84000000E-01 - 7.80000000E-02 2.00000000E+00 1.62000000E-01 7.35000000E-01 1.13000000E-01 - 1.15000000E-01 4.06000000E-01 2.89000000E-01 1.48000000E-01 1.12000000E-01 - 2.02000000E-01 7.70000000E-02 1.07000000E-01 2.24000000E-01 4.47000000E-01 - 5.30000000E-02 2.30000000E-01 3.37000000E-01 2.16000000E-01 1.00000000E-03 - 3.10000000E-01 1.44000000E-01 9.70000000E-02 1.55555556E-01 2.00000000E-01 - 2.50000000E-01 1.80000000E-01 6.09000000E-01 8.45000000E-01 8.50000000E-02 - 4.20000000E-02 1.96000000E-01 8.30000000E-02 4.12000000E-01 1.38000000E-01 - 6.97000000E-01 1.19000000E-01 3.15000000E-01 1.56000000E-01 6.74000000E-01 - 6.00000000E-03 9.50000000E-02 2.40000000E+00 6.61000000E-01 2.18000000E-01 - 4.01000000E-01 1.29000000E-01 6.66000000E-01 2.46000000E-01 1.60000000E-01 - 5.50000000E-02 4.69000000E-01 1.92000000E-01 1.20000000E-02 6.90000000E-02 - 4.80000000E-02 1.20000000E-02 2.90000000E-01 7.00000000E-03 5.37500000E+00 - 2.32500000E+00 1.43000000E-01 2.44000000E-01 2.19000000E-01 2.50000000E-02 - 5.00000000E+00 6.90000000E-01 2.04000000E-01 7.40000000E-01 4.70000000E-02 - 3.06000000E-01 2.21000000E-01 2.47000000E-01 4.42000000E-01 4.14000000E-01 - 5.70000000E-02 4.17000000E-01 2.45000000E-01 1.60000000E-02 2.80000000E-02 - 7.06000000E-01 6.20000000E-01 1.90000000E-01 3.79000000E-01 2.70000000E-02 - 1.42000000E-01 1.79000000E-01 9.80000000E-02 2.59000000E-01 7.30000000E-02 - 1.04600000E+00 3.03000000E-01 3.30000000E-02 1.07000000E-01 8.28000000E-01 - 4.85000000E-01 3.01000000E-01 8.00000000E-03 6.88000000E-01 2.97000000E-01 - 5.90000000E-02 2.69000000E-01 3.37000000E-01 2.51000000E-01 7.50000000E-02 - 1.54000000E-01 4.86000000E-01 3.30000000E-02 1.40000000E+00 5.15000000E+00 - 1.60000000E-01 3.92000000E-01 6.86000000E-01 3.70000000E-02 6.74000000E-01 - 7.50000000E-01 1.22000000E-01 1.00000000E-02 1.05000000E+01 0.00000000E+00 - 1.10000000E+00 1.00000000E+00 8.00000000E-01 8.00000000E-02 1.50000000E-01 - 1.60000000E-01 2.50000000E-01 6.43000000E-01 7.90000000E-02 2.36000000E-01 - 4.80000000E-02 1.66666667E-01 6.00000000E-03 2.51000000E-01 1.30000000E-02 - 2.11000000E-01 4.44000000E-01 2.67000000E-01 7.00000000E-03 8.83000000E-01 - 6.50000000E-02 3.33333333E-01 2.50000000E-01 9.20000000E-02 6.12000000E-01 - 2.52000000E-01 3.00000000E-02 + 7.80000000E-02 1.62000000E-01 7.35000000E-01 1.13000000E-01 1.15000000E-01 + 4.06000000E-01 2.89000000E-01 1.48000000E-01 1.12000000E-01 2.02000000E-01 + 7.70000000E-02 1.07000000E-01 2.24000000E-01 4.47000000E-01 5.30000000E-02 + 2.30000000E-01 3.37000000E-01 2.16000000E-01 1.00000000E-03 3.10000000E-01 + 1.44000000E-01 9.70000000E-02 1.05000000E+01 0.00000000E+00 1.10000000E+00 + 1.55555556E-01 8.00000000E-01 8.00000000E-02 1.50000000E-01 1.60000000E-01 + 1.00000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 @@ -3557,36 +187,13 @@ PRO GLN ILE LEU ALA SER ILE GLU LEU LEU ALA ARG SER Cl- Cl- Cl- Cl- Cl- Cl- 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 - 4.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 - 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 - 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 - 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 - 1.00000000E+00 2.00000000E+00 4.00000000E+00 3.00000000E+00 1.00000000E+00 - 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 - 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 - 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 - 2.00000000E+00 4.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 - 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 - 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 - 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 - 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 - 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 - 1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 - 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 - 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 - 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 - 1.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 2.00000000E+00 - 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 - 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 - 3.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 - 4.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 - 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 - 4.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 - 3.00000000E+00 4.00000000E+00 + 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 + 2.00000000E+00 4.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 + 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 + 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 @@ -3600,36 +207,13 @@ PRO GLN ILE LEU ALA SER ILE GLU LEU LEU ALA ARG SER Cl- Cl- Cl- Cl- Cl- Cl- 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 - 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 - 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 - 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 - 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 - 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 + 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 - 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 - 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 - 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 - 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 - 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 - 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 - 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 - 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 - 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 + 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 @@ -3647,32 +231,9 @@ PRO GLN ILE LEU ALA SER ILE GLU LEU LEU ALA ARG SER Cl- Cl- Cl- Cl- Cl- Cl- 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 + 1.20000000E+00 1.20000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 - 1.20000000E+00 1.20000000E+00 + 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 @@ -3690,32 +251,9 @@ PRO GLN ILE LEU ALA SER ILE GLU LEU LEU ALA ARG SER Cl- Cl- Cl- Cl- Cl- Cl- 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 + 2.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 - 2.00000000E+00 2.00000000E+00 + 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 @@ -3739,19 +277,6 @@ PRO GLN ILE LEU ALA SER ILE GLU LEU LEU ALA ARG SER Cl- Cl- Cl- Cl- Cl- Cl- 5.34045360E+03 6.37148278E+04 3.93690817E+04 3.50301067E+03 3.76169105E+03 7.91627154E+04 8.90987508E+01 8.59947003E+04 1.21014911E+03 6.55825601E+03 7.62451550E+04 4.77908183E+04 4.33325458E+03 4.64559155E+03 5.71629601E+03 - 7.44975864E+05 1.40467023E+03 7.91544157E+05 1.45985502E+04 6.82786631E+04 - 7.01803794E+05 4.71003287E+05 4.66922514E+04 4.96707306E+04 6.00750218E+04 - 5.81803229E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.46147253E+04 4.90239937E+01 - 5.98885646E+04 7.50063100E+02 4.33325458E+03 5.30987710E+04 3.23283631E+04 - 2.82099197E+03 3.03448006E+03 3.76169105E+03 4.09427581E+04 0.00000000E+00 - 2.43828624E+03 2.01562190E+06 5.97860700E+03 2.09861767E+06 4.93469320E+04 - 2.02461849E+05 1.86068943E+06 1.32911052E+06 1.42791446E+05 1.50848032E+05 - 1.79647996E+05 1.61587928E+06 0.00000000E+00 1.26338489E+05 4.19430400E+06 - 3.44482863E+06 1.95780471E+04 3.47876374E+06 1.16959488E+05 3.96588227E+05 - 3.08436311E+06 2.41912766E+06 2.92681455E+05 3.06060157E+05 3.56308844E+05 - 2.87212414E+06 0.00000000E+00 2.62385547E+05 6.73324011E+06 9.24719470E+06 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 8.01323529E+02 2.09604198E+01 9.37598976E-02 7.36907417E+02 2.06278363E+01 @@ -3765,685 +290,20 @@ PRO GLN ILE LEU ALA SER ILE GLU LEU LEU ALA ARG SER Cl- Cl- Cl- Cl- Cl- Cl- 1.81057616E+01 9.56748258E+01 9.40124296E+01 1.46638650E+01 1.50233639E+01 1.26451907E+02 2.33864085E+00 1.18043746E+02 8.61880722E+00 2.00642027E+01 1.04660679E+02 1.03580945E+02 1.63092814E+01 1.66953734E+01 1.85196588E+01 - 7.50714425E+02 1.79702257E+01 6.93079947E+02 5.79323581E+01 1.25287818E+02 - 6.14502845E+02 6.29300710E+02 1.03606917E+02 1.05648788E+02 1.16187983E+02 - 6.99746810E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.05031585E+02 1.73473071E+00 - 9.85097219E+01 6.78541827E+00 1.63092814E+01 8.73413012E+01 8.51921330E+01 - 1.31591746E+01 1.34932874E+01 1.50233639E+01 9.59185913E+01 0.00000000E+00 - 1.20953369E+01 1.28923404E+03 3.87070358E+01 1.17824605E+03 1.11203892E+02 - 2.25248294E+02 1.04466382E+03 1.10369829E+03 1.89165096E+02 1.92224012E+02 - 2.09772716E+02 1.21753341E+03 0.00000000E+00 1.75916126E+02 2.04800000E+03 - 1.03528777E+03 4.30253727E+01 9.31819600E+02 1.05161721E+02 1.93646595E+02 - 8.26175679E+02 9.14638042E+02 1.66355651E+02 1.68186548E+02 1.81468462E+02 - 9.97075582E+02 0.00000000E+00 1.55724811E+02 1.59390376E+03 1.14737423E+03 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) - 18 21 49 18 24 49 12 15 50 0 - 3 51 0 6 51 0 9 51 54 57 - 49 54 60 49 48 51 52 42 45 53 - 135 138 54 129 132 54 123 126 54 117 - 120 54 108 111 55 102 105 56 90 93 - 57 90 96 57 84 87 52 78 81 53 - 171 174 49 171 177 49 162 165 49 162 - 168 49 156 159 52 150 153 53 234 237 - 57 234 240 57 234 243 57 225 228 49 - 225 231 49 213 216 57 213 219 57 213 - 222 57 207 210 58 201 204 52 195 198 - 53 282 285 52 273 276 57 273 279 57 - 264 267 57 264 270 57 255 258 59 255 - 261 59 306 309 49 306 312 49 300 303 - 52 294 297 53 336 339 52 336 342 52 - 330 333 53 387 390 53 387 393 53 372 - 375 49 372 378 49 363 366 49 363 369 - 49 357 360 52 351 354 53 441 444 57 - 441 447 57 441 450 57 432 435 49 432 - 438 49 420 423 57 420 426 57 420 429 - 57 414 417 58 408 411 52 402 405 53 - 489 492 60 477 480 57 477 483 57 477 - 486 57 471 474 61 465 468 52 459 462 - 53 531 534 57 531 537 57 531 540 57 - 519 522 57 519 525 57 519 528 57 513 - 516 58 507 510 52 501 504 53 555 558 - 52 555 561 52 549 552 53 606 609 53 - 606 612 53 591 594 49 591 597 49 582 - 585 49 582 588 49 576 579 52 570 573 - 53 678 681 62 678 684 62 669 672 62 - 669 675 62 660 663 62 651 654 63 651 - 657 63 642 645 64 642 648 64 633 636 - 64 633 639 64 627 630 52 621 624 53 - 732 735 57 732 738 57 732 741 57 723 - 726 49 723 729 49 711 714 57 711 717 - 57 711 720 57 705 708 58 699 702 52 - 693 696 53 756 759 52 756 762 52 750 - 753 53 792 795 60 783 786 65 783 789 - 65 777 780 52 771 774 53 810 813 52 - 810 816 52 804 807 53 846 849 60 837 - 840 65 837 843 65 831 834 52 825 828 - 53 906 909 54 900 903 54 894 897 54 - 888 891 54 882 885 54 870 873 57 870 - 876 57 864 867 52 858 861 53 924 927 - 52 924 930 52 918 921 53 969 972 60 - 957 960 57 957 963 57 957 966 57 951 - 954 61 945 948 52 939 942 53 1011 1014 - 57 1011 1017 57 1011 1020 57 999 1002 57 - 999 1005 57 999 1008 57 993 996 58 987 - 990 52 981 984 53 1080 1083 54 1074 1077 - 54 1068 1071 60 1059 1062 54 1053 1056 54 - 1041 1044 57 1041 1047 57 1035 1038 52 1029 - 1032 53 1140 1143 51 1140 1146 51 1140 1149 - 51 1131 1134 66 1131 1137 66 1122 1125 64 - 1122 1128 64 1113 1116 64 1113 1119 64 1104 - 1107 64 1104 1110 64 1098 1101 52 1092 1095 - 53 1164 1167 52 1164 1170 52 1158 1161 53 - 1227 1230 51 1227 1233 51 1227 1236 51 1218 - 1221 66 1218 1224 66 1209 1212 64 1209 1215 - 64 1200 1203 64 1200 1206 64 1191 1194 64 - 1191 1197 64 1185 1188 52 1179 1182 53 1302 - 1305 54 1296 1299 54 1290 1293 54 1284 1287 - 54 1275 1278 55 1269 1272 56 1257 1260 57 - 1257 1263 57 1251 1254 52 1245 1248 53 1356 - 1359 56 1350 1353 55 1344 1347 67 1329 1332 - 57 1329 1335 57 1323 1326 52 1317 1320 53 - 1374 1377 52 1374 1380 52 1368 1371 53 1401 - 1404 49 1401 1407 49 1395 1398 52 1389 1392 - 53 1455 1458 57 1455 1461 57 1455 1464 57 - 1443 1446 57 1443 1449 57 1443 1452 57 1437 - 1440 58 1431 1434 52 1425 1428 53 1485 1488 - 57 1485 1491 57 1485 1494 57 1479 1482 52 - 1473 1476 53 1533 1536 57 1533 1539 57 1533 - 1542 57 1521 1524 57 1521 1527 57 1521 1530 - 57 1515 1518 58 1509 1512 52 1503 1506 53 - 1599 1602 51 1599 1605 51 1599 1608 51 1590 - 1593 66 1590 1596 66 1581 1584 64 1581 1587 - 64 1572 1575 64 1572 1578 64 1563 1566 64 - 1563 1569 64 1557 1560 52 1551 1554 53 1650 - 1653 59 1650 1656 59 1650 1659 59 1638 1641 - 65 1638 1644 65 1629 1632 49 1629 1635 49 - 1623 1626 52 1617 1620 53 1707 1710 57 1707 - 1713 57 1707 1716 57 1695 1698 57 1695 1701 - 57 1695 1704 57 1689 1692 58 1680 1683 49 - 1680 1686 49 1674 1677 52 1668 1671 53 1752 - 1755 53 1752 1758 53 1737 1740 49 1737 1743 - 49 1731 1734 52 1725 1728 53 1797 1800 57 - 1797 1803 57 1797 1806 57 1785 1788 57 1785 - 1791 57 1785 1794 57 1779 1782 58 1773 1776 - 52 1767 1770 53 1845 1848 60 1833 1836 57 - 1833 1839 57 1833 1842 57 1827 1830 61 1821 - 1824 52 1815 1818 53 1869 1872 57 1869 1875 - 57 1869 1878 57 1863 1866 52 1857 1860 53 - 1917 1920 52 1908 1911 57 1908 1914 57 1899 - 1902 57 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- 4382 4383 4384 4385 4386 4387 4388 4389 4383 4384 - 4387 4384 4385 4386 4387 4388 4389 4385 4386 4387 - 4388 4389 4386 4387 4387 4388 4389 4389 0 4391 - 4392 4393 4394 4395 4396 4401 4392 4393 4394 4393 - 4394 4395 4396 4397 4398 4399 4401 4402 4403 4394 - 4395 4396 4401 4395 4396 4397 4398 4399 4400 4401 - 4402 4403 4396 4397 4398 4399 4401 4402 4403 4397 - 4398 4399 4400 4401 4402 4403 4398 4399 4400 4401 - 4399 4400 4401 4400 4401 0 4402 4403 4403 0 - 0 0 0 0 0 0 + 68 69 70 83 69 70 71 72 73 74 + 75 76 77 78 79 83 84 70 71 72 + 76 83 84 71 72 73 74 75 76 77 + 78 79 80 81 82 83 84 72 73 74 + 75 76 77 78 79 83 73 74 75 76 + 77 78 79 83 74 75 76 75 76 76 + 77 78 79 80 81 82 83 78 79 80 + 81 82 79 80 81 82 80 81 82 81 + 82 82 0 84 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) @@ -20651,446 +635,14 @@ N3 H H H CX HP 2C HC HC CO O2 O2 C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC -HC HC C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H -CX H1 2C HC HC CO O2 O2 C O N H CX H1 H1 C O N H CX -H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 3C HC -CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 3C H1 CT -HC HC HC OH HO C O N H CX H1 3C HC CT HC HC HC CT HC HC -HC C O N H CX H1 H1 C O N H CX H1 2C HC HC 2C HC HC -C O N H H C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 -N2 H CA N2 H H N2 H H C O N H CX H1 3C HC CT HC HC -HC 2C HC HC CT HC HC HC C O N H CX H1 H1 C O N H CX -H1 2C H1 H1 OH HO C O N H CX H1 H1 C O N H CX H1 2C -H1 H1 OH HO C O N H CX H1 CT HC HC CA CA HA CA HA CA HA -CA HA CA HA C O N H CX H1 H1 C O N H CX H1 3C H1 CT -HC HC HC OH HO C O N H CX H1 3C HC CT HC HC HC CT HC HC -HC C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA -CA HA C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP -N3 H H H C O N H CX H1 H1 C O N H CX H1 C8 HC HC -C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 CT -HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N -H CX H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CX H1 -H1 C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 3C -HC CT HC HC HC CT HC HC HC C O N H CX H1 CT HC HC HC C -O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX -H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N -H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 C O N H CX H1 -2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C -HC HC C O N H H C O N H CX H1 3C HC CT HC HC HC CT -HC HC HC C O N H CX H1 3C H1 CT HC HC HC OH HO C O N -H CX H1 CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CX -H1 C O N H CX H1 3C H1 CT HC HC HC OH HO C O N CT H1 -H1 CT HC HC CT HC HC CX H1 C O N H CX H1 2C HC HC 2C HC -HC C O N H H C O N H CX H1 2C HC HC 2C HC HC C O -N H H C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC -HC HC C O N H CX H1 2C HC HC 2C HC HC C O N H H C -O N H CX H1 CT HC HC HC C O N H CX H1 CT HC HC CA CA -HA CA HA CA HA CA HA CA HA C O N H CX H1 C8 HC HC C8 HC -HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 2C HC HC -C O N H H C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 -C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H -CX H1 H1 C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C -O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O -N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 -H H C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP -N3 H H H C O N H CX H1 3C H1 CT HC HC HC OH HO C O -N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 -H H C O N H CX H1 CT HC HC CC NB CR H5 NA H CW H4 C -O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX -H1 2C HC HC C O N H H C O N H CX H1 3C HC CT HC HC -HC 2C HC HC CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT -HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC -HC HC CT HC HC HC C O N H CX H1 CT HC HC CA CA HA CA HA -CA HA CA HA CA HA C O N H CX H1 2C HC HC 2C H1 H1 S CT -H1 H1 H1 C O N H CX H1 H1 C O N H CX H1 CT HC HC CA -CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 2C H1 H1 -OH HO C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H -CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O -N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 2C HC -HC 2C HC HC C O N H H C O N H CX H1 2C HC HC 3C HC -CT HC HC HC CT HC HC HC C O N H CX H1 CT HC HC HC C O -N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N -H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 3C -H1 CT HC HC HC OH HO C O N H CX H1 2C HC HC 2C HC HC C -O N H H C O N H CX H1 CT HC HC C* CW H4 NA H CN CA -HA CA HA CA HA CA HA CB C O N H CX H1 2C H1 H1 SH HS C -O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 -H1 C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C H1 -H1 OH HO C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC -HC HC C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA -HA CA HA C O N H CX H1 CT HC HC CC NB CR H5 NA H CW H4 -C O N H CX H1 CT HC HC CC NB CR H5 NA H CW H4 C O N -H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H -CX H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CX H1 3C -HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 3C HC -CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 2C HC HC -2C HC HC CO O2 O2 C O N H CX H1 3C H1 CT HC HC HC OH HO -C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H -H H C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA -CA HA C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N -H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 C O N H CX H1 -3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 C8 -HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX -H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 -3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 2C -HC HC CO O2 O2 C O N H CX H1 3C HC CT HC HC HC 2C HC HC -CT HC HC HC C O N H CX H1 CT HC HC HC C O N H CX H1 -C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O -N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX -H1 3C H1 CT HC HC HC OH HO C O N H CX H1 CT HC HC HC C -O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H -CX H1 H1 C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 -C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 CT HC -HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 2C -HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 CT HC -HC CC NB CR H5 NA H CW H4 C O N H CX H1 CT HC HC HC C -O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H -H C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 3C HC -CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 3C HC CT -HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 CT HC HC CC -NB CR H5 NA H CW H4 C O N H CX H1 C8 HC HC C8 HC HC C8 -H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 2C HC HC -CO O2 O2 C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC -HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP -N3 H H H C O N H CX H1 2C H1 H1 OH HO C O N H CX -H1 2C HC HC C O N H H C O N H CX H1 2C HC HC C O -N H H C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC -HC HC C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA -CA HA C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC -HC C O N H CX H1 CT HC HC CC NB CR H5 NA H CW H4 C O -N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 2C -HC HC CO O2 O2 C O N H CX H1 2C HC HC 3C HC CT HC HC HC -CT HC HC HC C O N H CX H1 3C H1 CT HC HC HC OH HO C O -N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 -C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H -CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX -H1 H1 C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 -CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 -H1 C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC -C O N H CX H1 CT HC HC HC C O N H CX H1 3C H1 CT HC -HC HC OH HO C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C -O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H -H C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 C8 HC -HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H -CX H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB -C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 H1 C O -N H CX H1 2C H1 H1 OH HO C O N H CX H1 CT HC HC CC NA -H CR H5 NB CV H4 C O N H CX H1 2C HC HC 2C HC HC C O -N H H C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA -HA CA HA C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O -N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX -H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 -2C H1 H1 OH HO C O N H CX H1 H1 C O N H CX H1 2C H1 -H1 OH HO C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC -HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC -HC C O N H CX H1 CT HC HC C* CW H4 NA H CN CA HA CA HA -CA HA CA HA CB C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 -H1 H1 C O N H CX H1 CT HC HC HC C O N CT H1 H1 CT HC -HC CT HC HC CX H1 C O N H CX H1 2C HC HC 2C HC HC CO O2 -O2 C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N -H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H -CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H -C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 C O N -H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 -2C HC HC CO O2 O2 C O N H CX H1 C8 HC HC C8 HC HC C8 HC -HC C8 HP HP N3 H H H C O N H CX H1 2C HC HC C O N -H H C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H -CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N -H CX H1 2C H1 H1 OH HO C O N H CX H1 CT HC HC CA CA HA -CA HA CA HA CA HA CA HA C O N H CX H1 2C HC HC 2C HC HC -C O N H H C O N H CX H1 2C H1 H1 OH HO C O N H -CX H1 2C HC HC CO O2 O2 C O N H CX H1 3C HC CT HC HC HC -CT HC HC HC C O N H CX H1 CT HC HC CA CA HA CA HA C OH -HO CA HA CA HA C O N H CX H1 CT HC HC HC C O N H CX -H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX -H1 H1 C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC -HC C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N -H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H -CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N -H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 2C HC -HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC -2C H1 H1 S CT H1 H1 H1 C O N H CX H1 3C H1 CT HC HC HC -OH HO C O N H CX H1 H1 C O N H CX H1 2C HC HC 2C HC -HC C O N H H C O N H CX H1 2C HC HC 3C HC CT HC HC -HC CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CX H1 C -O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA -C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C HC HC -C O N H H C O N H CX H1 3C HC CT HC HC HC 2C HC HC -CT HC HC HC C O N H CX H1 2C HC HC C O N H H C O -N H CX H1 2C HC HC C O N H H C O N H CX H1 C8 HC -HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H -CX H1 2C HC HC CO O2 O2 C O N H CX H1 2C HC HC 2C HC HC -C O N H H C O N H CX H1 3C HC CT HC HC HC 2C HC HC -CT HC HC HC C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT -HC HC HC C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA -HA CA HA C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 -C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H -CX H1 H1 C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H -CA N2 H H N2 H H C O N H CX H1 H1 C O N H CX H1 -CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX -H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 -2C H1 H1 OH HO C O N CT H1 H1 CT HC HC CT HC HC CX H1 C -O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 2C HC HC -3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C H1 H1 OH -HO C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 -H H H C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C -O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H -N2 H H C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 -2C HC HC C O N H H C O N H CX H1 2C H1 H1 SH HS C -O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 C8 -HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX -H1 CT HC HC HC C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 -H1 H1 C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP -N3 H H H C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 -H CA N2 H H N2 H H C O N H CX H1 2C HC HC 3C HC CT -HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C H1 H1 S -CT H1 H1 H1 C O N H CX H1 CT HC HC HC C O N H CX H1 -2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 2C H1 H1 SH HS -C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C -O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H -H C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 -H H H C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP -HP N3 H H H C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 -N2 H CA N2 H H N2 H H C O N H CX H1 2C HC HC CO O2 -O2 C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H -CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H -C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 -2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 CT -HC HC CA CA HA CA HA CA HA CA HA CA HA C O N CT H1 H1 CT -HC HC CT HC HC CX H1 C O N H CX H1 2C HC HC 2C HC HC C -O N H H C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT -HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC -HC HC C O N H CX H1 CT HC HC HC C O N H CX H1 2C H1 -H1 OH HO C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC -HC HC C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N -H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H -CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX -H1 CT HC HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 -N2 H CA N2 H H N2 H H C O N H CX H1 2C H1 H1 OH HO -C O2 O2 Cl- Cl- Cl- Cl- Cl- Cl- +HC HC C O %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M E M E 3 E E B E E M E M E M E 3 E E B B E B E S B E B E B E S E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E 3 E E E 3 E E 3 E -E E M E M 3 E E 3 E E B E E M E M E M E -M E 3 E E B E E M E M E M E E M E M E M -E 3 E E 3 E E B E B E E M E M E M E 3 E -3 E E E 3 E E 3 E E E M E M E M E 3 E 3 -E E E S E M E M E M E 3 E 3 E E E 3 E E -E M E M E M E E M E M E M E 3 E E 3 E E -B E B E E M E M E M E 3 E E 3 E E 3 E E -B E B B E E B E E M E M E M E 3 E 3 E E -E 3 E E 3 E E E M E M E M E E M E M E M -E 3 E E S E M E M E M E E M E M E M E 3 -E E S E M E M E M E 3 E E B B E B E B E -S E S E M E M E M E E M E M E M E 3 E 3 -E E E S E M E M E M E 3 E 3 E E E 3 E E -E M E M E M E 3 E E B B E B E B S E S E -S E M E M E M E 3 E E 3 E E 3 E E 3 E E -3 E E E M E M E M E E M E M E M E 3 E E -3 E E 3 E E 3 E E 3 E E E M E M E M E 3 -E E B B E B E S B E B E B E S E E M E M -E M E 3 E E B E S E B E B E M E M E M E -E M E M E M E 3 E E B E E M E M E M E 3 -E 3 E E E 3 E E E M E M E M E 3 E E E M -E M E M E 3 E 3 E E E 3 E E E M E M E M -E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M -E M E 3 E E 3 E E S 3 E E E M E M E M E -3 E E 3 E 3 E E E 3 E E E M E M E M E 3 -E E B E B E E M E M E M E 3 E 3 E E E 3 -E E E M E M E M E 3 E 3 E E E S E M E M -E M E 3 E E E M E M 3 E E 3 E E B E E M -E M E M E M E 3 E 3 E E E S E M E M 3 E -E 3 E E B E E M E M E M E M E 3 E E 3 E -E B E B E E M E M E M E 3 E E 3 E E B E -B E E M E M E M E 3 E E 3 E 3 E E E 3 E -E E M E M E M E 3 E E 3 E E B E B E E M -E M E M E 3 E E E M E M E M E 3 E E B B -E B E B E S E S E M E M E M E 3 E E 3 E -E 3 E E 3 E E 3 E E E M E M E M E 3 E E -B E B E E M E M E M E 3 E E 3 E E B E E -M E M E M E 3 E 3 E E E 3 E E E M E M E -M E E M E M E M E 3 E 3 E E E 3 E E E M -E M E M E 3 E E 3 E 3 E E E 3 E E E M E -M E M E 3 E E 3 E E 3 E E B E B B E E B -E E M E M E M E 3 E E 3 E E 3 E E 3 E E -3 E E E M E M E M E 3 E 3 E E E S E M E -M E M E 3 E E 3 E E 3 E E B E B B E E B -E E M E M E M E 3 E E B E S E B E B E M -E M E M E 3 E 3 E E E 3 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zW)$vOPG5z)xEWN2g3-S4=(!-S7i*#@HxACpPsM{(H<16oLb#}=ihE{uDCc+N>6Rq^ z?ehdxf0Er8b6vEq-GGV}vyNyguWz~x`pm^N(G>Q)2WPfmmc;Oj`@lrp?dbuSYCqKm$voQGX?Ij*~p2k!I z*7AS#60fQfF-5f%LW7x-YTHrsTL8TON@rf`MocZ)4IdY6@!s_!>WlN>H^5YU-+K>r zr)=RZw^jU5pN%PJRNyg06TQw`qJB{ny!*{UFI5fH-cN zw59d%Oq?V-S1Dk|FHcBpLPYyRPt-TfAd~8qXdSg#*sOSu)h}EyU79%sZPLiJ)545( z^N|`ueN2Wk6kHx-;*AWE=9qy6x(85PrbO-OZA_(ZZR*MI;0|Ns9#%R-;& From 3ee868cc110f833f0cf38971c82aadf579f8516b Mon Sep 17 00:00:00 2001 From: DrDomenicoMarson Date: Wed, 15 Mar 2023 21:18:16 +0100 Subject: [PATCH 07/17] if time is not set, use default time assignment --- package/MDAnalysis/coordinates/TRJ.py | 4 ++-- testsuite/MDAnalysisTests/coordinates/test_netcdf.py | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/package/MDAnalysis/coordinates/TRJ.py b/package/MDAnalysis/coordinates/TRJ.py index 0da7c75fa75..a0288dcdde4 100644 --- a/package/MDAnalysis/coordinates/TRJ.py +++ b/package/MDAnalysis/coordinates/TRJ.py @@ -646,8 +646,8 @@ def _read_frame(self, frame): ts._pos[:] = self._get_var_and_scale('coordinates', frame) if self.has_time: ts.time = self._get_var_and_scale('time', frame) - else: - ts.time = frame * self.dt + #else: + # ts.time = frame * self.dt if self.has_velocities: ts._velocities[:] = self._get_var_and_scale('velocities', frame) if self.has_forces: diff --git a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py index d8994ae1c34..8bd59ace30a 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py +++ b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py @@ -314,8 +314,8 @@ def u(self): def test_positions_1(self, u): """Check positions on first frame""" #u.trajectory - ref_times = [0.0, 1.0, 2.0, 0.0, 1.0, 2.0] - time_list = [ts.time for ts in u.trajectory] + ref_times = [0.0, 1.0, 2.0, 3.0, 4.0, 5.0] + time_list = [ts.time for ts in u.trajectory] assert ref_times == time_list From eea4b750be66582724374d07dbb49883a35931e5 Mon Sep 17 00:00:00 2001 From: DrDomenicoMarson Date: Wed, 15 Mar 2023 21:22:10 +0100 Subject: [PATCH 08/17] rely just on one traj instead of two --- .../MDAnalysisTests/coordinates/test_netcdf.py | 5 ++--- .../Amber/{cpptraj_traj_1.nc => cpptraj_traj.nc} | Bin .../MDAnalysisTests/data/Amber/cpptraj_traj_2.nc | Bin 3924 -> 0 bytes testsuite/MDAnalysisTests/datafiles.py | 5 ++--- 4 files changed, 4 insertions(+), 6 deletions(-) rename testsuite/MDAnalysisTests/data/Amber/{cpptraj_traj_1.nc => cpptraj_traj.nc} (100%) delete mode 100644 testsuite/MDAnalysisTests/data/Amber/cpptraj_traj_2.nc diff --git a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py index 8bd59ace30a..a0ca5190ecd 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py +++ b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py @@ -36,8 +36,7 @@ from MDAnalysisTests.datafiles import (PFncdf_Top, PFncdf_Trj, GRO, TRR, XYZ_mini, PRM_NCBOX, TRJ_NCBOX, DLP_CONFIG, - CPPTRAJ_TRAJ_TOP, - CPPTRAJ_TRAJ_1, CPPTRAJ_TRAJ_2) + CPPTRAJ_TRAJ_TOP, CPPTRAJ_TRAJ) from MDAnalysisTests.coordinates.test_trj import _TRJReaderTest from MDAnalysisTests.coordinates.reference import (RefVGV, RefTZ2) from MDAnalysisTests import make_Universe @@ -309,7 +308,7 @@ class TestNCDFReader4(object): @pytest.fixture(scope='class') def u(self): return mda.Universe(CPPTRAJ_TRAJ_TOP, - [CPPTRAJ_TRAJ_1, CPPTRAJ_TRAJ_2]) + [CPPTRAJ_TRAJ, CPPTRAJ_TRAJ]) def test_positions_1(self, u): """Check positions on first frame""" diff --git a/testsuite/MDAnalysisTests/data/Amber/cpptraj_traj_1.nc b/testsuite/MDAnalysisTests/data/Amber/cpptraj_traj.nc similarity index 100% rename from testsuite/MDAnalysisTests/data/Amber/cpptraj_traj_1.nc rename to testsuite/MDAnalysisTests/data/Amber/cpptraj_traj.nc diff --git a/testsuite/MDAnalysisTests/data/Amber/cpptraj_traj_2.nc b/testsuite/MDAnalysisTests/data/Amber/cpptraj_traj_2.nc deleted file mode 100644 index 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z!tGB8UEPd>XB}wvuxH@gDkIarMLi=RJpP!>t9y|*?*hth{6;eu?S!~24dvEP$a3j))HM2_sPQIQ^HWjH;XslW zL*~ATC{rmz^`(|TU@=+dH)E$Cwg*lpcM3C9@7zhiK zaZI+CYyy2y8fA!FH4ieqSdB{En-CgA(A4*5m>%hf^yLT0^l%D9mhDI$=1wy%+(5-y zLnNhj(3ESzs0nOE+Qbnwd8#Z9MRp@P!G?^-HKDHRC&ZYnAXC0B%K9x4$=u~>Zp%>L zn}cl@kH~PkFCYg7k z#$W`NDmBt%V?GN1IE}=xku)hC$jT8Q_Ffbja-TzFItD2TzNB}Qh053xq(9)1UX2!V z_M{^9@&Jt=bq;*jc%-kHM%wH}$ZyMsV6qZv>T@ez0SJKE;N1oR&sJT=@V_y$P z?zB$C&JvNvIV%)57-6@oGO6*Snf?&%9bgsD^ao)_;2965Kb+EdC4Ty~AAHOI1DkfY Al>h($ diff --git a/testsuite/MDAnalysisTests/datafiles.py b/testsuite/MDAnalysisTests/datafiles.py index f4b952d814a..bb6305b2e34 100644 --- a/testsuite/MDAnalysisTests/datafiles.py +++ b/testsuite/MDAnalysisTests/datafiles.py @@ -102,7 +102,7 @@ "PRM12", "TRJ12_bz2", # Amber (v12 format, Issue 100) "PRMncdf", "TRJncdf", "NCDF", # Amber (netcdf) "PFncdf_Top", "PFncdf_Trj", # Amber ncdf with Positions and Forces - "CPPTRAJ_TRAJ_TOP", "CPPTRAJ_TRAJ_1", "CPPTRAJ_TRAJ_2", # Amber ncdf extracted from CPPTRAJ + "CPPTRAJ_TRAJ_TOP", "CPPTRAJ_TRAJ", # Amber ncdf extracted from CPPTRAJ "PRMcs", # Amber (format, Issue 1331) "PRMNCRST", # Amber ncrst with positions/forces/velocities "PRM_NCBOX", "TRJ_NCBOX", # Amber parm7 + nc w/ pos/forces/vels/box @@ -431,8 +431,7 @@ PFncdf_Trj = resource_filename(__name__, 'data/Amber/posfor.ncdf') CPPTRAJ_TRAJ_TOP = resource_filename(__name__, 'data/Amber/cpptraj_traj.prmtop') -CPPTRAJ_TRAJ_1 = resource_filename(__name__, 'data/Amber/cpptraj_traj_1.nc') -CPPTRAJ_TRAJ_2 = resource_filename(__name__, 'data/Amber/cpptraj_traj_2.nc') +CPPTRAJ_TRAJ = resource_filename(__name__, 'data/Amber/cpptraj_traj.nc') PRMpbc = resource_filename(__name__, 'data/Amber/capped-ala.prmtop') TRJpbc_bz2 = resource_filename(__name__, 'data/Amber/capped-ala.mdcrd.bz2') From 135e43d6bc2ec9e32e1b95f0c084c34782453200 Mon Sep 17 00:00:00 2001 From: DrDomenicoMarson Date: Wed, 15 Mar 2023 21:26:29 +0100 Subject: [PATCH 09/17] made the linter happyer --- .../coordinates/test_netcdf.py | 1 - testsuite/MDAnalysisTests/datafiles.py | 110 +++++++++--------- 2 files changed, 55 insertions(+), 56 deletions(-) diff --git a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py index a0ca5190ecd..0e818435678 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py +++ b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py @@ -312,7 +312,6 @@ def u(self): def test_positions_1(self, u): """Check positions on first frame""" - #u.trajectory ref_times = [0.0, 1.0, 2.0, 3.0, 4.0, 5.0] time_list = [ts.time for ts in u.trajectory] assert ref_times == time_list diff --git a/testsuite/MDAnalysisTests/datafiles.py b/testsuite/MDAnalysisTests/datafiles.py index bb6305b2e34..e1ef9026309 100644 --- a/testsuite/MDAnalysisTests/datafiles.py +++ b/testsuite/MDAnalysisTests/datafiles.py @@ -38,13 +38,13 @@ __all__ = [ "PSF", "DCD", "CRD", # CHARMM (AdK example, DIMS trajectory from JMB 2009 paper) - "DCD2", # CHARMM (AdK example, DIMS trajectory from PLOS Comput Biol paper) + "DCD2", # CHARMM (AdK example, DIMS trajectory from PLOS Comput Biol paper) "PSF_notop", "PSF_BAD", # Same as PSF but no bonds etc, malformed version of previous "DCD_empty", "PSF_TRICLINIC", "DCD_TRICLINIC", # CHARMM c36 new unitcell, NPT 125 TIP3P (box vectors, see Issue 187 for details) "PSF_NAMD", "PDB_NAMD", # NAMD - "PSF_NAMD_TRICLINIC", "DCD_NAMD_TRICLINIC", # NAMD, triclinic unitcell (Issue 187) - "PSF_NAMD_GBIS", "DCD_NAMD_GBIS", # NAMD, implicit solvent, 100 steps, #1819 + "PSF_NAMD_TRICLINIC", "DCD_NAMD_TRICLINIC", # NAMD, triclinic unitcell (Issue 187) + "PSF_NAMD_GBIS", "DCD_NAMD_GBIS", # NAMD, implicit solvent, 100 steps, #1819 "PSF_nosegid", # psf without a segid, Issue 121 "PSF_cmap", # ala3 PSF from ParmEd test files with cmap "PDB_small", # PDB @@ -64,15 +64,15 @@ "PDB_cm", "PDB_cm_bz2", "PDB_cm_gz", "PDB_mc", "PDB_mc_bz2", "PDB_mc_gz", "PDB_chainidnewres", # Issue 1110 - "PDB_sameresid_diffresname", #Case where two residues share the same resid + "PDB_sameresid_diffresname", #Case where two residues share the same resid "PDB_chainidrepeat", # Issue #1107 "PDB", "GRO", "XTC", "TRR", "TPR", "GRO_velocity", # Gromacs (AdK) "GRO_incomplete_vels", "COORDINATES_GRO_BZ2", - "GRO_large", #atom number truncation at > 100,000 particles, Issue 550 + "GRO_large", #atom number truncation at > 100,000 particles, Issue 550 "GRO_residwrap", # resids wrapping because of 5 digit field (Issue #728) "GRO_residwrap_0base", # corner case of #728 with resid=0 for first atom - "GRO_sameresid_diffresname", # Case where two residues share the same resid + "GRO_sameresid_diffresname", # Case where two residues share the same resid "PDB_xvf", "TPR_xvf", "TRR_xvf", # Gromacs coords/veloc/forces (cobrotoxin, OPLS-AA, Gromacs 4.5.5 tpr) "H5MD_xvf", # TPR_xvf + TRR_xvf converted to h5md format "XVG_BZ2", # Compressed xvg file about cobrotoxin @@ -93,7 +93,7 @@ "TRR_sub_sol", "XTC_sub_sol", "XYZ", "XYZ_psf", "XYZ_bz2", - "XYZ_mini", "XYZ_five", # 3 and 5 atoms xyzs for an easy topology + "XYZ_mini", "XYZ_five", # 3 and 5 atoms xyzs for an easy topology "TXYZ", "ARC", "ARC_PBC", # Tinker files "PRM", "TRJ", "TRJ_bz2", # Amber (no periodic box) "INPCRD", @@ -101,16 +101,16 @@ "PRM7", "NCDFtruncoct", # Amber (cpptrj test trajectory, see Issue 488) "PRM12", "TRJ12_bz2", # Amber (v12 format, Issue 100) "PRMncdf", "TRJncdf", "NCDF", # Amber (netcdf) - "PFncdf_Top", "PFncdf_Trj", # Amber ncdf with Positions and Forces - "CPPTRAJ_TRAJ_TOP", "CPPTRAJ_TRAJ", # Amber ncdf extracted from CPPTRAJ - "PRMcs", # Amber (format, Issue 1331) - "PRMNCRST", # Amber ncrst with positions/forces/velocities - "PRM_NCBOX", "TRJ_NCBOX", # Amber parm7 + nc w/ pos/forces/vels/box - "PRMNEGATIVE", # Amber negative ATOMIC_NUMBER (Issue 2306) - "PRMErr1", "PRMErr2", "PRMErr3", # Amber TOP files to check raised errors - "PRM_UreyBradley", # prmtop from ParmEd test files with Urey-Bradley angles + "PFncdf_Top", "PFncdf_Trj", # Amber ncdf with Positions and Forces + "CPPTRAJ_TRAJ_TOP", "CPPTRAJ_TRAJ", # Amber ncdf extracted from CPPTRAJ + "PRMcs", # Amber (format, Issue 1331) + "PRMNCRST", # Amber ncrst with positions/forces/velocities + "PRM_NCBOX", "TRJ_NCBOX", # Amber parm7 + nc w/ pos/forces/vels/box + "PRMNEGATIVE", # Amber negative ATOMIC_NUMBER (Issue 2306) + "PRMErr1", "PRMErr2", "PRMErr3", # Amber TOP files to check raised errors + "PRM_UreyBradley", # prmtop from ParmEd test files with Urey-Bradley angles "PRM7_ala2", "RST7_ala2", # prmtop and rst files from ParmEd example files - "PRM19SBOPC", # prmtop w/ ff19SB CMAP terms and OPC water (Issue #2449) + "PRM19SBOPC", # prmtop w/ ff19SB CMAP terms and OPC water (Issue #2449) "PQR", # PQR v1 "PQR_icodes", # PQR v2 with icodes "PDBQT_input", # PDBQT @@ -118,9 +118,9 @@ "PDB_multipole", "FASTA", # sequence alignment, Issue 112 + 113 "HELANAL_BENDING_MATRIX", # HELANAL test (from PSF+DCD (AdK) helix 8) - "HELANAL_BENDING_MATRIX_SUBSET", # As above, slice of frames 10 to 79 + "HELANAL_BENDING_MATRIX_SUBSET", # As above, slice of frames 10 to 79 "PDB_HOLE", # gramicidin A - "MULTIPDB_HOLE", # gramicidin A, normal mode 7 from ElNemo + "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 @@ -144,25 +144,25 @@ "LAMMPScnt", "LAMMPScnt2", # triclinic box "LAMMPShyd", "LAMMPShyd2", "LAMMPSdata_deletedatoms", # with deleted atoms - "LAMMPSdata_triclinic", # lammpsdata file to test triclinic dimension parsing, albite with most atoms deleted + "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 "LAMMPSDUMP_nocoords", # lammpsdump file with no coordinates - "LAMMPSDUMP_triclinic", # lammpsdump file to test triclinic dimension parsing, albite with most atoms deleted - "LAMMPSDUMP_image_vf", # Lammps dump file with image flags, velocities, and forces. - "LAMMPS_image_vf", # Lammps data file to go with LAMMPSDUMP_image_vf + "LAMMPSDUMP_triclinic", # lammpsdump file to test triclinic dimension parsing, albite with most atoms deleted + "LAMMPSDUMP_image_vf", # Lammps dump file with image flags, velocities, and forces. + "LAMMPS_image_vf", # Lammps data file to go with LAMMPSDUMP_image_vf "unordered_res", # pdb file with resids non sequential "GMS_ASYMOPT", # GAMESS C1 optimization "GMS_SYMOPT", # GAMESS D4h optimization - "GMS_ASYMSURF", # GAMESS C1 surface + "GMS_ASYMSURF", # GAMESS C1 surface "two_water_gro", "two_water_gro_nonames", # for bond guessing, 2 water molecules, one with weird names "two_water_gro_multiframe", "two_water_gro_widebox", # Issue #548 "DLP_CONFIG", "DLP_CONFIG_order", "DLP_CONFIG_minimal", # dl_poly 4 config file "DLP_HISTORY", "DLP_HISTORY_order", "DLP_HISTORY_minimal", # dl_poly 4 history file - "DLP_HISTORY_minimal_cell", # dl_poly 4 history file with cell parameters + "DLP_HISTORY_minimal_cell", # dl_poly 4 history file with cell parameters "DLP_HISTORY_classic", # dl_poly classic history file "waterPSF","waterDCD","rmsfArray", "HoomdXMLdata", @@ -173,7 +173,7 @@ "COORDINATES_XYZ_BZ2", "COORDINATES_GRO", "COORDINATES_GRO_INCOMPLETE_VELOCITY", - "Martini_membrane_gro", # for testing the leaflet finder + "Martini_membrane_gro", # for testing the leaflet finder "COORDINATES_XTC", "COORDINATES_TRR", "COORDINATES_TNG", @@ -181,11 +181,11 @@ "COORDINATES_DCD", "COORDINATES_TOPOLOGY", "NUCLsel", - "GRO_empty_atom", "GRO_missing_atomname", # for testing GROParser exception raise - "ENT", #for testing ENT file extension + "GRO_empty_atom", "GRO_missing_atomname", # for testing GROParser exception raise + "ENT", #for testing ENT file extension "RANDOM_WALK", - "RANDOM_WALK_TOPO", # garbage topology to go along with XTC positions above - "AUX_XVG", "XVG_BAD_NCOL", #for testing .xvg auxiliary reader + "RANDOM_WALK_TOPO", # garbage topology to go along with XTC positions above + "AUX_XVG", "XVG_BAD_NCOL", #for testing .xvg auxiliary reader "AUX_XVG_LOWF", "AUX_XVG_HIGHF", "AUX_EDR", "AUX_EDR_TPR", "AUX_EDR_XTC", "AUX_EDR_RAW", @@ -193,36 +193,36 @@ "MMTF", "MMTF_gz", 'MMTF_skinny', # skinny - some optional fields stripped out "MMTF_skinny2", "ALIGN_BOUND", # two component bound system - "ALIGN_UNBOUND", # two component unbound system - "legacy_DCD_ADK_coords", # frames 5 and 29 read in for adk_dims.dcd using legacy DCD reader - "legacy_DCD_NAMD_coords", # frame 0 read in for SiN_tric_namd.dcd using legacy DCD reader - "legacy_DCD_c36_coords", # frames 1 and 4 read in for tip125_tric_C36.dcd using legacy DCD reader + "ALIGN_UNBOUND", # two component unbound system + "legacy_DCD_ADK_coords", # frames 5 and 29 read in for adk_dims.dcd using legacy DCD reader + "legacy_DCD_NAMD_coords", # frame 0 read in for SiN_tric_namd.dcd using legacy DCD reader + "legacy_DCD_c36_coords", # frames 1 and 4 read in for tip125_tric_C36.dcd using legacy DCD reader "GSD", "GSD_bonds", "GSD_long", - "GRO_MEMPROT", "XTC_MEMPROT", # YiiP transporter in POPE:POPG lipids with Na+, Cl-, Zn2+ dummy model without water - "DihedralArray", "DihedralsArray", # time series of single dihedral - "RamaArray", "GLYRamaArray", # time series of phi/psi angles - "JaninArray", "LYSJaninArray", # time series of chi1/chi2 angles - "PDB_rama", "PDB_janin", # for testing failures of Ramachandran and Janin classes - "BATArray", # time series of bond-angle-torsion coordinates array from Molecule_comments_header.mol2 + "GRO_MEMPROT", "XTC_MEMPROT", # YiiP transporter in POPE:POPG lipids with Na+, Cl-, Zn2+ dummy model without water + "DihedralArray", "DihedralsArray", # time series of single dihedral + "RamaArray", "GLYRamaArray", # time series of phi/psi angles + "JaninArray", "LYSJaninArray", # time series of chi1/chi2 angles + "PDB_rama", "PDB_janin", # for testing failures of Ramachandran and Janin classes + "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", - "GRO_huge_box", # for testing gro parser with hige box sizes - "ITP", # for GROMACS generated itps - "ITP_nomass", # for ATB generated itps + "GRO_huge_box", # for testing gro parser with hige box sizes + "ITP", # for GROMACS generated itps + "ITP_nomass", # for ATB generated itps "ITP_atomtypes", # atom definitions to check atomtyes section parsing - "ITP_charges", # atom definitions to test custom particle charge parsing. - "NAMDBIN", # for NAMD generated binary file - "ITP_edited", # to check different directives are read properly - "ITP_tip5p", # tip5p water from opls-aa, edited with additional keywords - "ITP_spce", # spce water from gromos54a7, edited with additional keywords, - "GMX_TOP", # 2 ala10 chains + 3 spc water - "GMX_DIR", # GROMACS directory - "GMX_TOP_BAD", # file with an #include that doesn't exist - "ITP_no_endif", # file missing an #endif - "PDB_CRYOEM_BOX", # Issue 2599, Issue #2679, PR #2685 - "PDB_CHECK_RIGHTHAND_PA", # for testing right handedness of principal_axes - "MMTF_NOCRYST", # File with meaningless CRYST1 record (Issue #2679, PR #2685) - "FHIAIMS", # to test FHIAIMS coordinate files + "ITP_charges", # atom definitions to test custom particle charge parsing. + "NAMDBIN", # for NAMD generated binary file + "ITP_edited", # to check different directives are read properly + "ITP_tip5p", # tip5p water from opls-aa, edited with additional keywords + "ITP_spce", # spce water from gromos54a7, edited with additional keywords, + "GMX_TOP", # 2 ala10 chains + 3 spc water + "GMX_DIR", # GROMACS directory + "GMX_TOP_BAD", # file with an #include that doesn't exist + "ITP_no_endif", # file missing an #endif + "PDB_CRYOEM_BOX", # Issue 2599, Issue #2679, PR #2685 + "PDB_CHECK_RIGHTHAND_PA", # for testing right handedness of principal_axes + "MMTF_NOCRYST", # File with meaningless CRYST1 record (Issue #2679, PR #2685) + "FHIAIMS", # to test FHIAIMS coordinate files "SDF_molecule", # MDL SDFile for rdkit "PDBX", # PDBxfile "PDB_elements", # PDB file with elements From 3660a549c341317f8378bf0e35a1292730b4106e Mon Sep 17 00:00:00 2001 From: Domenico Marson Date: Thu, 16 Mar 2023 18:47:21 +0100 Subject: [PATCH 10/17] removed unnecessary commented code Co-authored-by: Irfan Alibay --- package/MDAnalysis/coordinates/TRJ.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/package/MDAnalysis/coordinates/TRJ.py b/package/MDAnalysis/coordinates/TRJ.py index a0288dcdde4..2ed3fdfec23 100644 --- a/package/MDAnalysis/coordinates/TRJ.py +++ b/package/MDAnalysis/coordinates/TRJ.py @@ -646,8 +646,6 @@ def _read_frame(self, frame): ts._pos[:] = self._get_var_and_scale('coordinates', frame) if self.has_time: ts.time = self._get_var_and_scale('time', frame) - #else: - # ts.time = frame * self.dt if self.has_velocities: ts._velocities[:] = self._get_var_and_scale('velocities', frame) if self.has_forces: From 14451668d2117d8f65be040797dd8593763b9d77 Mon Sep 17 00:00:00 2001 From: Domenico Marson Date: Thu, 16 Mar 2023 18:48:10 +0100 Subject: [PATCH 11/17] renamed misnamed method Co-authored-by: Irfan Alibay --- testsuite/MDAnalysisTests/coordinates/test_netcdf.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py index 0e818435678..80e761abf38 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py +++ b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py @@ -310,7 +310,7 @@ def u(self): return mda.Universe(CPPTRAJ_TRAJ_TOP, [CPPTRAJ_TRAJ, CPPTRAJ_TRAJ]) - def test_positions_1(self, u): + def test_chain_times(self, u): """Check positions on first frame""" ref_times = [0.0, 1.0, 2.0, 3.0, 4.0, 5.0] time_list = [ts.time for ts in u.trajectory] From 1671f1822bfe3aaaf9ea3f2097e2d3f7acbe4e2d Mon Sep 17 00:00:00 2001 From: Domenico Marson Date: Thu, 16 Mar 2023 18:49:24 +0100 Subject: [PATCH 12/17] Update testsuite/MDAnalysisTests/coordinates/test_netcdf.py Co-authored-by: Irfan Alibay --- testsuite/MDAnalysisTests/coordinates/test_netcdf.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py index 80e761abf38..ab9e80c65b0 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py +++ b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py @@ -311,7 +311,7 @@ def u(self): [CPPTRAJ_TRAJ, CPPTRAJ_TRAJ]) def test_chain_times(self, u): - """Check positions on first frame""" + """Check times entries for a chain of trajectories without a defined time variable"" ref_times = [0.0, 1.0, 2.0, 3.0, 4.0, 5.0] time_list = [ts.time for ts in u.trajectory] assert ref_times == time_list From 13871b64597802d161ac833683a4e8a4a00547b2 Mon Sep 17 00:00:00 2001 From: Domenico Marson Date: Thu, 16 Mar 2023 19:08:34 +0100 Subject: [PATCH 13/17] Update package/CHANGELOG Co-authored-by: Irfan Alibay --- package/CHANGELOG | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/package/CHANGELOG b/package/CHANGELOG index 2f99de82be5..86b185ab839 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -20,8 +20,7 @@ The rules for this file: * 2.5.0 Fixes - * First attempt to deal with NetCDF trajectories without `time` variable - (Issue #4073) + * Fix for NetCDF trajectories without `time` variable (Issue #4073) * Add tests for "No path data" exception raise in test_psa.py (Issue #4036) * Fix uninitialized `format` variable issue when calling `selections.get_writer` directly (PR #4043) * Fix tests should use results.rmsf to avoid DeprecationWarning (Issue #3695) From f024b6996d04e59e61fe418b85e8d53094fb2220 Mon Sep 17 00:00:00 2001 From: Domenico Marson Date: Thu, 16 Mar 2023 19:09:00 +0100 Subject: [PATCH 14/17] Update testsuite/MDAnalysisTests/datafiles.py Co-authored-by: Irfan Alibay --- testsuite/MDAnalysisTests/datafiles.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/testsuite/MDAnalysisTests/datafiles.py b/testsuite/MDAnalysisTests/datafiles.py index e1ef9026309..0db51954b04 100644 --- a/testsuite/MDAnalysisTests/datafiles.py +++ b/testsuite/MDAnalysisTests/datafiles.py @@ -102,7 +102,7 @@ "PRM12", "TRJ12_bz2", # Amber (v12 format, Issue 100) "PRMncdf", "TRJncdf", "NCDF", # Amber (netcdf) "PFncdf_Top", "PFncdf_Trj", # Amber ncdf with Positions and Forces - "CPPTRAJ_TRAJ_TOP", "CPPTRAJ_TRAJ", # Amber ncdf extracted from CPPTRAJ + "CPPTRAJ_TRAJ_TOP", "CPPTRAJ_TRAJ", # Amber ncdf extracted from CPPTRAJ without time variable "PRMcs", # Amber (format, Issue 1331) "PRMNCRST", # Amber ncrst with positions/forces/velocities "PRM_NCBOX", "TRJ_NCBOX", # Amber parm7 + nc w/ pos/forces/vels/box From 3971617d7a2d3db3ce2d1dd1fdd0a31be104d249 Mon Sep 17 00:00:00 2001 From: Domenico Marson Date: Thu, 16 Mar 2023 19:16:30 +0100 Subject: [PATCH 15/17] Update test_netcdf.py --- testsuite/MDAnalysisTests/coordinates/test_netcdf.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py index ab9e80c65b0..8bb23ae022b 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py +++ b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py @@ -315,6 +315,11 @@ def test_chain_times(self, u): ref_times = [0.0, 1.0, 2.0, 3.0, 4.0, 5.0] time_list = [ts.time for ts in u.trajectory] assert ref_times == time_list + + def test_dt(self, u): + ref = 1.0 + assert_almost_equal(ref, u.trajectory.dt, self.prec) + assert_almost_equal(ref, u.trajectory.ts.dt, self.prec) class _NCDFGenerator(object): From b49bc536f203eda887513688f032dfbdde45f8ac Mon Sep 17 00:00:00 2001 From: DomenicoM Date: Thu, 16 Mar 2023 19:53:52 +0100 Subject: [PATCH 16/17] fixed and improved dt checking --- testsuite/MDAnalysisTests/coordinates/test_netcdf.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py index 8bb23ae022b..34a97f742bc 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py +++ b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py @@ -311,15 +311,15 @@ def u(self): [CPPTRAJ_TRAJ, CPPTRAJ_TRAJ]) def test_chain_times(self, u): - """Check times entries for a chain of trajectories without a defined time variable"" + """Check times entries for a chain of trajectories without a defined time variable""" ref_times = [0.0, 1.0, 2.0, 3.0, 4.0, 5.0] time_list = [ts.time for ts in u.trajectory] assert ref_times == time_list - + def test_dt(self, u): ref = 1.0 - assert_almost_equal(ref, u.trajectory.dt, self.prec) - assert_almost_equal(ref, u.trajectory.ts.dt, self.prec) + assert u.trajectory.dt == pytest.approx(ref) + assert u.trajectory.ts.dt == pytest.approx(ref) class _NCDFGenerator(object): From 15a5441fe08e3b4b97b06ae6969b2127c49ce865 Mon Sep 17 00:00:00 2001 From: DrDomenicoMarson Date: Sat, 18 Mar 2023 10:57:01 +0100 Subject: [PATCH 17/17] warn the user about missing time --- package/MDAnalysis/coordinates/TRJ.py | 6 ++++++ testsuite/MDAnalysisTests/coordinates/test_netcdf.py | 12 +++++++++--- 2 files changed, 15 insertions(+), 3 deletions(-) diff --git a/package/MDAnalysis/coordinates/TRJ.py b/package/MDAnalysis/coordinates/TRJ.py index 2ed3fdfec23..2d41ff09207 100644 --- a/package/MDAnalysis/coordinates/TRJ.py +++ b/package/MDAnalysis/coordinates/TRJ.py @@ -549,6 +549,12 @@ def __init__(self, filename, n_atoms=None, mmap=None, **kwargs): self.has_time = True except KeyError: self.has_time = False + wmsg = ("NCDF trajectory does not contain `time` information;" + " `time` will be set as an increasing index") + warnings.warn(wmsg) + logger.warning(wmsg) + + self._verify_units(self.trjfile.variables['coordinates'].units, 'angstrom') diff --git a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py index 34a97f742bc..c009682421e 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py +++ b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py @@ -301,8 +301,7 @@ def test_box(self, universe, index, expected): class TestNCDFReader4(object): - """NCDF Trajectory exported by cpptaj, without `time` variable. - """ + """NCDF Trajectory exported by cpptaj, without `time` variable.""" prec = 3 @pytest.fixture(scope='class') @@ -311,7 +310,8 @@ def u(self): [CPPTRAJ_TRAJ, CPPTRAJ_TRAJ]) def test_chain_times(self, u): - """Check times entries for a chain of trajectories without a defined time variable""" + """Check times entries for a chain of trajectories without + a defined time variable""" ref_times = [0.0, 1.0, 2.0, 3.0, 4.0, 5.0] time_list = [ts.time for ts in u.trajectory] assert ref_times == time_list @@ -321,6 +321,12 @@ def test_dt(self, u): assert u.trajectory.dt == pytest.approx(ref) assert u.trajectory.ts.dt == pytest.approx(ref) + def test_warn_user_no_time_information(self, u): + wmsg = ("NCDF trajectory does not contain `time` information;" + " `time` will be set as an increasing index") + with pytest.warns(UserWarning, match=wmsg): + u2 = mda.Universe(CPPTRAJ_TRAJ_TOP, CPPTRAJ_TRAJ) + class _NCDFGenerator(object): """A class for generating abitrary ncdf files and exhaustively test