diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml
index 1b077d7..ea7f8f1 100644
--- a/.github/workflows/tests.yml
+++ b/.github/workflows/tests.yml
@@ -35,7 +35,9 @@ jobs:
python-version: ${{ matrix.python-version }}
miniforge-version: latest
- name: Install
- run: python -m pip install -e .\[tests-all\]
+ run: |
+ conda install gromacs
+ python -m pip install -e .\[tests-all\]
- name: List versions
run: |
conda list
@@ -43,7 +45,7 @@ jobs:
- name: Unit tests
env:
PY_COLORS: "1"
- run: pytest -vv --cov=asyncmd --cov-report=xml
+ run: pytest -vv --runall --cov=asyncmd --cov-report=xml
- name: Upload coverage reports to Codecov
uses: codecov/codecov-action@v5
with:
diff --git a/CHANGELOG.md b/CHANGELOG.md
index 9d0533b..784f107 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -7,6 +7,11 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
## [Unreleased]
+### Added
+
+- `SlurmGmxEngine` (and `GmxEngine`) now expose the `mdrun_time_conversion_factor` to enable users to control the expected time it takes to set up the environment inside the slurm job. Both engines also have improved consistency checks for mdp options when performing energy minimization.
+- `MDEngine`, `GmxEngine`, and `SlurmGmxEngine`: removed unused `running` property
+
## [0.3.3] - 2025-05-06
### Added
diff --git a/src/asyncmd/gromacs/mdengine.py b/src/asyncmd/gromacs/mdengine.py
index 6621e49..24d54e2 100644
--- a/src/asyncmd/gromacs/mdengine.py
+++ b/src/asyncmd/gromacs/mdengine.py
@@ -85,7 +85,16 @@ def __set__(self, obj, val):
return super().__set__(obj, val)
-# NOTE: with tra we usually mean trr, i.e. a full precision trajectory with velocities
+class _descriptor_mdrun_time_conversion_factor(_descriptor_on_instance_and_class):
+ # check that the given time conversion factor is 0 < factor <= 1
+ def __set__(self, obj, val):
+ if val > 1.:
+ raise ValueError("`mdrun_time_conversion_factor` must be <= 1.")
+ if val <= 0:
+ raise ValueError("`mdrun_time_conversion_factor` must be > 0.")
+ return super().__set__(obj, val)
+
+
class GmxEngine(MDEngine):
"""
Steer gromacs molecular dynamics simulation from python.
@@ -115,9 +124,16 @@ class GmxEngine(MDEngine):
Note that we simply ignore all other trajectories, i.e. depending on
the MDP settings we will still write xtc and trr, but return only the
trajectories with matching ending.
+ mdrun_time_conversion_factor : float
+ When running gmx mdrun with a given `time_limit`, run it for
+ `mdrun_time_conversion_factor * time_limit`.
+ This option is relevant only for the :class:`SlurmGmxEngine` and here
+ ensures that gmx mdrun finishes during the slurm time limit (which will
+ be set to `time_limit`).
+ The default value for the :class:`SlurmGmxEngine` is 0.99.
"""
- # local prepare and option to run a local gmx (mainly for testing)
+ # local prepare (gmx grompp) and option to run a local gmx mdrun
_grompp_executable = "gmx grompp"
grompp_executable = _descriptor_check_executable()
_mdrun_executable = "gmx mdrun"
@@ -137,7 +153,7 @@ class GmxEngine(MDEngine):
# See the notes below for the SlurmGmxEngine on why this conversion factor
# is needed (there), here we have it only for consistency
_mdrun_time_conversion_factor = 1. # run mdrun for 1. * time-limit
-
+ mdrun_time_conversion_factor = _descriptor_mdrun_time_conversion_factor()
def __init__(self,
mdconfig: MDP,
@@ -210,7 +226,7 @@ def __init__(self,
# Popen handle for gmx mdrun, used to check if we are running
self._proc = None
# these are set by prepare() and used by run_XX()
- self._simulation_part = None
+ self._simulation_part = 0
self._deffnm = None
# tpr for trajectory (part), will become the structure/topology file
self._tpr = None
@@ -231,25 +247,16 @@ def current_trajectory(self) -> Trajectory | None:
Trajectory
Last complete trajectory produced by this engine.
"""
- if self._simulation_part == 0:
- # we could check if self_proc is set (which prepare sets to None)
- # this should make sure that calling current trajectory after
- # calling prepare does not return a traj, as soon as we called
- # run self._proc will be set, i.e. there is still no gurantee that
- # the traj is done, but it will be started always
- # (even when accessing simulataneous to the call to run),
- # i.e. it is most likely done
- # we can also check for simulation part, since it seems
- # gmx ignores that if no checkpoint is passed, i.e. we will
- # **always** start with part0001 anyways!
- # but checking for self._simulation_part == 0 also just makes sure
- # we never started a run (i.e. same as checking self._proc)
- return None
if (all(v is not None for v in [self._tpr, self._deffnm])
- and not self.running):
+ and self._prepared
+ and self._simulation_part > 0
+ ):
# self._tpr and self._deffnm are set in prepare, i.e. having them
# set makes sure that we have at least prepared running the traj
# but it might not be done yet
+ # also check if we ever started a run, i.e. if there might be a
+ # trajectory to return. If simulation_part == 0 we never executed a
+ # run method (where it is increased) and also did not (re)start a run
traj = Trajectory(
trajectory_files=os.path.join(
self.workdir,
@@ -264,27 +271,9 @@ def current_trajectory(self) -> Trajectory | None:
return traj
return None
- @property
- def ready_for_run(self) -> bool:
- """Whether this engine is ready to run, i.e. generate a trajectory."""
- return self._prepared and not self.running
-
- @property
- def running(self) -> bool:
- """Whether this engine is currently running/generating a trajectory."""
- if self._proc is None:
- # this happens when we did not call run() yet
- return False
- if self._proc.returncode is None:
- # no return code means it is still running
- return True
- # dont care for the value of the exit code,
- # we are not running anymore if we crashed ;)
- return False
-
@property
def workdir(self) -> str:
- """The current woring directory of the engine."""
+ """The current working directory of the engine."""
return self._workdir
@workdir.setter
@@ -300,7 +289,7 @@ def gro_file(self) -> str:
return self._gro_file
@gro_file.setter
- def gro_file(self, val: str) -> str:
+ def gro_file(self, val: str) -> None:
if not os.path.isfile(val):
raise FileNotFoundError(f"gro file not found: {val}")
val = os.path.relpath(val)
@@ -358,6 +347,21 @@ def mdp(self, val: MDP) -> None:
# nice error if the mdp does not generate output for given traj-format
# TODO: ensure that x-out and v-out/f-out are the same (if applicable)?
_ = nstout_from_mdp(mdp=val, traj_type=self.output_traj_type)
+ # check if we do an energy minimization: in this case gromacs writes no
+ # compressed trajectory (even if so requested by the mdp-file), so we
+ # check that self.output_traj_type == trr and generate an error if not
+ try:
+ integrator = val["integrator"]
+ except KeyError:
+ # integrator not defined, although this probably seldomly happens,
+ # gmx grompp does use the (implicit) default "integrator=md" in
+ # that case
+ integrator = "md"
+ if any(integrator == em_algo for em_algo in ["steep", "cg", "l-bfgs"]):
+ if not self.output_traj_type.lower() == "trr":
+ raise ValueError("Gromacs only writes full precission (trr) "
+ "trajectories when performing an energy "
+ "minimization.")
self._mdp = val
# alias for mdp to mdconfig (since some users may expect mdconfig)
@@ -819,9 +823,9 @@ async def run(self, nsteps=None, walltime=None, steps_per_part=False):
counted, default False.
"""
# generic run method is actually easier to implement for gmx :D
- if not self.ready_for_run:
+ if not self._prepared:
raise RuntimeError("Engine not ready for run. Call self.prepare() "
- + "and/or check if it is still running.")
+ + "before calling a run method.")
if all(kwarg is None for kwarg in [nsteps, walltime]):
raise ValueError("Neither steps nor walltime given.")
if nsteps is not None:
@@ -974,6 +978,9 @@ def _mdrun_cmd(self, tpr, workdir, deffnm=None, maxh=None, nsteps=None):
# however gromacs -deffnm is deprecated (and buggy),
# so we just make our own 'deffnm', i.e. we name all files the same
# except for the ending but do so explicitly
+ # TODO/FIXME: we dont specify the names for e.g. pull outputfiles,
+ # so they will have their default names and will collide
+ # when running multiple engines in the same folder!
cmd = f"{self.mdrun_executable} -noappend -s {tpr}"
# always add the -cpi option, this lets gmx figure out if it wants
# to start from a checkpoint (if there is one with deffnm)
@@ -983,7 +990,7 @@ def _mdrun_cmd(self, tpr, workdir, deffnm=None, maxh=None, nsteps=None):
cmd += f" -o {deffnm}.trr -x {deffnm}.xtc -c {deffnm}.confout.gro"
cmd += f" -e {deffnm}.edr -g {deffnm}.log"
if maxh is not None:
- maxh = self._mdrun_time_conversion_factor * maxh
+ maxh = self.mdrun_time_conversion_factor * maxh
cmd += f" -maxh {maxh}"
if nsteps is not None:
cmd += f" -nsteps {nsteps}"
@@ -1006,14 +1013,6 @@ class SlurmGmxEngine(GmxEngine):
# asyncios subprocess for grompp (i.e. do it asyncronous) and grompp
# will most likely not take much resources on the login (local) node
- # NOTE: these are possible options, but they result in added dependencies
- # - jinja2 templates for slurm submission scripts?
- # (does not look like we gain flexibility but we get more work,
- # so probably not?!)
- # - pyslurm for job status checks?!
- # (it seems submission is frickly/impossible in pyslurm,
- # so also probably not?!)
-
_mdrun_executable = "gmx_mpi mdrun" # MPI as default for clusters
_mdrun_time_conversion_factor = 0.99 # run mdrun for 0.99 * time-limit
# NOTE: The rationale behind the (slightly) reduced mdrun time compared to
diff --git a/src/asyncmd/mdengine.py b/src/asyncmd/mdengine.py
index 94ec1d3..dfe1c82 100644
--- a/src/asyncmd/mdengine.py
+++ b/src/asyncmd/mdengine.py
@@ -66,14 +66,16 @@ async def run_steps(self, nsteps: int,
# NOTE: make sure we can run multiple times after preparing once!
raise NotImplementedError
- @abc.abstractproperty
- def current_trajectory(self) -> Trajectory:
+ @property
+ @abc.abstractmethod
+ def current_trajectory(self) -> Trajectory | None:
# return current trajectory: Trajectory or None
# if we retun a Trajectory it is either what we are working on atm
# or the trajectory we finished last
raise NotImplementedError
- @abc.abstractproperty
+ @property
+ @abc.abstractmethod
def output_traj_type(self) -> str:
# return a string with the ending (without ".") of the trajectory
# type this engine uses
@@ -88,13 +90,7 @@ def output_traj_type(self) -> str:
# a thing in python)
raise NotImplementedError
- # TODO/FIXME: remove this function?
- # NOTE: I think we wont really need/use this anyway since the run_ funcs
- # are all awaitable
- @abc.abstractproperty
- def running(self) -> bool:
- raise NotImplementedError
-
- @abc.abstractproperty
+ @property
+ @abc.abstractmethod
def steps_done(self) -> int:
raise NotImplementedError
diff --git a/tests/gromacs/test_mdengine.py b/tests/gromacs/test_mdengine.py
new file mode 100644
index 0000000..271a991
--- /dev/null
+++ b/tests/gromacs/test_mdengine.py
@@ -0,0 +1,158 @@
+# This file is part of asyncmd.
+#
+# asyncmd is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# asyncmd is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with asyncmd. If not, see .
+import pytest
+import logging
+import shutil
+
+import numpy as np
+
+from asyncmd.gromacs import GmxEngine, MDP
+from asyncmd import Trajectory
+
+
+# Decorator for test that need gmx grompp and/or gmx mdrun
+needs_gmx_install = pytest.mark.skipif(shutil.which("gmx") is None,
+ reason="Need gromacs (gmx) executable.")
+
+
+class Test_GmxEngine:
+ def setup_method(self):
+ # some useful files
+ self.gro = "tests/test_data/gromacs/conf.gro"
+ self.ndx = "tests/test_data/gromcas/index.ndx"
+ self.top = "tests/test_data/gromacs/topol_amber99sbildn.top"
+ self.mdp_md_compressed_out = MDP("tests/test_data/gromacs/md_compressed_out.mdp")
+ self.mdp_md_full_prec_out = MDP("tests/test_data/gromacs/md_full_prec_out.mdp")
+
+ @pytest.mark.parametrize("integrator", ["steep", "cg", "l-bfgs"])
+ def test_mpd_check_minimize(self, integrator, monkeypatch):
+ # init an engine so we can use its mdconfig property (which does the checks)
+ with monkeypatch.context() as m:
+ # monkeypatch so we dont need to find a gromacs executable
+ m.setattr("asyncmd.gromacs.mdengine.ensure_executable_available",
+ lambda _: "/usr/bin/true")
+ engine = GmxEngine(mdconfig=self.mdp_md_compressed_out,
+ gro_file=self.gro,
+ top_file=self.top)
+ self.mdp_md_compressed_out["integrator"] = integrator
+ with pytest.raises(ValueError):
+ engine.mdp = self.mdp_md_compressed_out
+ # this should work
+ engine.output_traj_type = "trr"
+ self.mdp_md_full_prec_out["integrator"] = integrator
+ engine.mdp = self.mdp_md_full_prec_out
+
+ def test_mdp_check_nsteps(self, caplog, monkeypatch):
+ # init an engine so we can use its mdconfig property (which does the checks)
+ with monkeypatch.context() as m:
+ # monkeypatch so we dont need to find a gromacs executable
+ m.setattr("asyncmd.gromacs.mdengine.ensure_executable_available",
+ lambda _: "/usr/bin/true")
+ engine = GmxEngine(mdconfig=self.mdp_md_compressed_out,
+ gro_file=self.gro,
+ top_file=self.top)
+ # check that an nsteps value that is not -1 (but set) is changed
+ self.mdp_md_compressed_out["nsteps"] = 100
+ with caplog.at_level(logging.INFO):
+ engine.mdp = self.mdp_md_compressed_out
+ # make sure nsteps is now set to -1
+ assert engine.mdp["nsteps"] == -1
+ # and check the log
+ info_str = "Changing nsteps from 100 to -1 (infinte), the run "
+ info_str += "length is controlled via arguments of the run method."
+ assert info_str in caplog.text
+
+ # check that we set nsteps if it is unset
+ del self.mdp_md_compressed_out["nsteps"]
+ with caplog.at_level(logging.INFO):
+ engine.mdp = self.mdp_md_compressed_out
+ # make sure nsteps is now set to -1
+ assert engine.mdp["nsteps"] == -1
+ # and check the log
+ info_str = "Setting previously undefined nsteps to -1 (infinite)."
+ assert info_str in caplog.text
+
+ def test_mdp_check_no_mdp_class(self, monkeypatch):
+ # init should already fail
+ with monkeypatch.context() as m:
+ # monkeypatch so we dont need to find a gromacs executable
+ m.setattr("asyncmd.gromacs.mdengine.ensure_executable_available",
+ lambda _: "/usr/bin/true")
+ with pytest.raises(TypeError):
+ engine = GmxEngine(mdconfig=None,
+ gro_file=self.gro,
+ top_file=self.top)
+
+ @pytest.mark.parametrize("conversion_factor", [-1., 1.1, 0.])
+ def test_check_invalid_mdrun_time_conversion_factor(self, monkeypatch,
+ conversion_factor):
+ # init should already fail
+ with monkeypatch.context() as m:
+ # monkeypatch so we dont need to find a gromacs executable
+ m.setattr("asyncmd.gromacs.mdengine.ensure_executable_available",
+ lambda _: "/usr/bin/true")
+ with pytest.raises(ValueError):
+ engine = GmxEngine(mdconfig=self.mdp_md_compressed_out,
+ gro_file=self.gro,
+ top_file=self.top,
+ mdrun_time_conversion_factor=conversion_factor,
+ )
+
+ @pytest.mark.slow
+ @needs_gmx_install
+ @pytest.mark.parametrize("starting_conf",
+ [None,
+ Trajectory("tests/test_data/trajectory/ala_traj.trr",
+ "tests/test_data/trajectory/ala.tpr")
+ ]
+ )
+ @pytest.mark.asyncio
+ async def test_run_MD_compressed_out(self, tmpdir, starting_conf):
+ engine = GmxEngine(mdconfig=self.mdp_md_compressed_out,
+ gro_file=self.gro,
+ top_file=self.top)
+ await engine.prepare(starting_configuration=starting_conf,
+ workdir=tmpdir,
+ deffnm="test")
+ nsteps = 10
+ traj = await engine.run(nsteps=nsteps)
+ # some basic checks
+ assert len(traj) == engine.nstout / nsteps + 1
+ assert engine.steps_done == nsteps
+ assert np.isclose(engine.time_done, nsteps * engine.dt)
+
+ @pytest.mark.slow
+ @needs_gmx_install
+ @pytest.mark.parametrize("starting_conf",
+ [None,
+ Trajectory("tests/test_data/trajectory/ala_traj.trr",
+ "tests/test_data/trajectory/ala.tpr")
+ ]
+ )
+ @pytest.mark.asyncio
+ async def test_run_MD_full_prec_out(self, tmpdir, starting_conf):
+ engine = GmxEngine(mdconfig=self.mdp_md_full_prec_out,
+ gro_file=self.gro,
+ top_file=self.top,
+ output_traj_type="trr")
+ await engine.prepare(starting_configuration=starting_conf,
+ workdir=tmpdir,
+ deffnm="test")
+ nsteps = 10
+ traj = await engine.run(nsteps=nsteps)
+ # some basic checks
+ assert len(traj) == engine.nstout / nsteps + 1
+ assert engine.steps_done == nsteps
+ assert np.isclose(engine.time_done, nsteps * engine.dt)
diff --git a/tests/test_data/gromacs/conf.gro b/tests/test_data/gromacs/conf.gro
new file mode 100644
index 0000000..4e111af
--- /dev/null
+++ b/tests/test_data/gromacs/conf.gro
@@ -0,0 +1,1654 @@
+MDANALYSIS FRAMES FROM 0, STEP 1: Created by PDBWriter
+ 1651
+ 1ACE CH3 1 1.105 1.481 1.524
+ 1ACE HH31 2 1.079 1.385 1.511
+ 1ACE HH32 3 1.070 1.514 1.612
+ 1ACE HH33 4 1.068 1.536 1.450
+ 1ACE C 5 1.257 1.491 1.525
+ 1ACE O 6 1.311 1.601 1.539
+ 2ALA N 7 1.325 1.378 1.515
+ 2ALA H 8 1.274 1.292 1.511
+ 2ALA CA 9 1.472 1.371 1.510
+ 2ALA HA 10 1.503 1.445 1.570
+ 2ALA CB 11 1.514 1.235 1.564
+ 2ALA HB1 12 1.614 1.228 1.562
+ 2ALA HB2 13 1.482 1.225 1.659
+ 2ALA HB3 14 1.474 1.163 1.508
+ 2ALA C 15 1.534 1.401 1.372
+ 2ALA O 16 1.656 1.418 1.362
+ 3NME N 17 1.452 1.409 1.266
+ 3NME H 18 1.354 1.399 1.282
+ 3NME CH3 19 1.496 1.431 1.128
+ 3NME HH31 20 1.417 1.433 1.068
+ 3NME HH32 21 1.545 1.518 1.122
+ 3NME HH33 22 1.557 1.357 1.101
+ 1HOH OW 23 0.499 1.459 1.435
+ 1HOH HW1 24 0.581 1.459 1.493
+ 1HOH HW2 25 0.418 1.459 1.493
+ 2HOH OW 26 1.980 1.742 0.409
+ 2HOH HW1 27 2.062 1.742 0.467
+ 2HOH HW2 28 1.980 1.824 0.351
+ 3HOH OW 29 2.187 0.202 2.240
+ 3HOH HW1 30 2.269 0.202 2.298
+ 3HOH HW2 31 2.187 0.121 2.183
+ 4HOH OW 32 0.712 1.931 2.203
+ 4HOH HW1 33 0.631 1.931 2.261
+ 4HOH HW2 34 0.712 2.012 2.145
+ 5HOH OW 35 0.622 0.757 0.930
+ 5HOH HW1 36 0.540 0.757 0.988
+ 5HOH HW2 37 0.622 0.675 0.872
+ 6HOH OW 38 1.548 1.857 1.633
+ 6HOH HW1 39 1.548 1.938 1.575
+ 6HOH HW2 40 1.548 1.775 1.575
+ 7HOH OW 41 0.135 1.464 0.898
+ 7HOH HW1 42 0.217 1.464 0.956
+ 7HOH HW2 43 0.053 1.464 0.956
+ 8HOH OW 44 1.932 1.944 1.006
+ 8HOH HW1 45 2.014 1.944 1.064
+ 8HOH HW2 46 1.932 2.026 0.948
+ 9HOH OW 47 0.960 0.962 1.826
+ 9HOH HW1 48 1.042 0.962 1.883
+ 9HOH HW2 49 0.960 0.880 1.768
+ 10HOH OW 50 1.187 1.227 0.639
+ 10HOH HW1 51 1.105 1.227 0.696
+ 10HOH HW2 52 1.187 1.308 0.581
+ 11HOH OW 53 1.813 1.615 1.867
+ 11HOH HW1 54 1.731 1.615 1.925
+ 11HOH HW2 55 1.813 1.534 1.809
+ 12HOH OW 56 2.247 1.008 0.698
+ 12HOH HW1 57 2.247 1.090 0.640
+ 12HOH HW2 58 2.247 0.927 0.640
+ 13HOH OW 59 0.620 1.475 0.953
+ 13HOH HW1 60 0.702 1.475 1.010
+ 13HOH HW2 61 0.539 1.475 1.010
+ 14HOH OW 62 1.350 2.603 1.480
+ 14HOH HW1 63 1.432 2.603 1.538
+ 14HOH HW2 64 1.350 2.685 1.423
+ 15HOH OW 65 1.831 2.182 0.147
+ 15HOH HW1 66 1.913 2.182 0.204
+ 15HOH HW2 67 1.831 2.101 0.089
+ 16HOH OW 68 1.133 1.697 0.703
+ 16HOH HW1 69 1.051 1.697 0.761
+ 16HOH HW2 70 1.133 1.778 0.645
+ 17HOH OW 71 0.324 2.151 0.450
+ 17HOH HW1 72 0.243 2.151 0.508
+ 17HOH HW2 73 0.324 2.069 0.392
+ 18HOH OW 74 1.401 1.553 0.105
+ 18HOH HW1 75 1.401 1.635 0.047
+ 18HOH HW2 76 1.401 1.472 0.047
+ 19HOH OW 77 1.745 2.281 1.408
+ 19HOH HW1 78 1.826 2.281 1.465
+ 19HOH HW2 79 1.663 2.281 1.465
+ 20HOH OW 80 1.230 2.376 0.916
+ 20HOH HW1 81 1.312 2.376 0.974
+ 20HOH HW2 82 1.230 2.458 0.858
+ 21HOH OW 83 0.209 0.809 0.572
+ 21HOH HW1 84 0.290 0.809 0.630
+ 21HOH HW2 85 0.209 0.728 0.515
+ 22HOH OW 86 0.463 0.235 1.726
+ 22HOH HW1 87 0.381 0.235 1.784
+ 22HOH HW2 88 0.463 0.317 1.669
+ 23HOH OW 89 1.157 0.305 1.902
+ 23HOH HW1 90 1.075 0.305 1.960
+ 23HOH HW2 91 1.157 0.223 1.844
+ 24HOH OW 92 1.536 0.148 0.932
+ 24HOH HW1 93 1.536 0.230 0.874
+ 24HOH HW2 94 1.536 0.067 0.874
+ 25HOH OW 95 0.920 0.701 0.411
+ 25HOH HW1 96 1.002 0.701 0.469
+ 25HOH HW2 97 0.838 0.701 0.469
+ 26HOH OW 98 2.493 1.009 1.794
+ 26HOH HW1 99 2.575 1.009 1.851
+ 26HOH HW2 100 2.493 1.091 1.736
+ 27HOH OW 101 0.830 1.454 0.765
+ 27HOH HW1 102 0.912 1.454 0.823
+ 27HOH HW2 103 0.830 1.372 0.707
+ 28HOH OW 104 1.013 0.334 1.277
+ 28HOH HW1 105 0.931 0.334 1.335
+ 28HOH HW2 106 1.013 0.416 1.219
+ 29HOH OW 107 0.823 1.811 1.313
+ 29HOH HW1 108 0.741 1.811 1.371
+ 29HOH HW2 109 0.823 1.730 1.255
+ 30HOH OW 110 2.272 0.455 0.362
+ 30HOH HW1 111 2.272 0.537 0.304
+ 30HOH HW2 112 2.272 0.373 0.304
+ 31HOH OW 113 2.171 2.096 1.553
+ 31HOH HW1 114 2.253 2.096 1.611
+ 31HOH HW2 115 2.090 2.096 1.611
+ 32HOH OW 116 0.524 0.428 1.284
+ 32HOH HW1 117 0.606 0.428 1.341
+ 32HOH HW2 118 0.524 0.510 1.226
+ 33HOH OW 119 1.210 2.151 1.349
+ 33HOH HW1 120 1.292 2.151 1.406
+ 33HOH HW2 121 1.210 2.069 1.291
+ 34HOH OW 122 1.552 0.577 2.309
+ 34HOH HW1 123 1.470 0.577 2.367
+ 34HOH HW2 124 1.552 0.659 2.251
+ 35HOH OW 125 1.509 2.026 0.817
+ 35HOH HW1 126 1.427 2.026 0.875
+ 35HOH HW2 127 1.509 1.945 0.759
+ 36HOH OW 128 0.536 1.497 0.653
+ 36HOH HW1 129 0.536 1.579 0.595
+ 36HOH HW2 130 0.536 1.415 0.595
+ 37HOH OW 131 1.270 0.559 1.928
+ 37HOH HW1 132 1.352 0.559 1.986
+ 37HOH HW2 133 1.189 0.559 1.986
+ 38HOH OW 134 0.347 2.445 0.568
+ 38HOH HW1 135 0.429 2.445 0.625
+ 38HOH HW2 136 0.347 2.527 0.510
+ 39HOH OW 137 0.989 0.683 1.410
+ 39HOH HW1 138 1.071 0.683 1.468
+ 39HOH HW2 139 0.989 0.601 1.353
+ 40HOH OW 140 0.698 1.969 1.505
+ 40HOH HW1 141 0.617 1.969 1.563
+ 40HOH HW2 142 0.698 2.051 1.448
+ 41HOH OW 143 1.314 0.575 1.339
+ 41HOH HW1 144 1.232 0.575 1.397
+ 41HOH HW2 145 1.314 0.494 1.282
+ 42HOH OW 146 1.198 0.957 0.992
+ 42HOH HW1 147 1.198 1.039 0.934
+ 42HOH HW2 148 1.198 0.876 0.934
+ 43HOH OW 149 1.623 1.936 0.507
+ 43HOH HW1 150 1.704 1.936 0.565
+ 43HOH HW2 151 1.541 1.936 0.565
+ 44HOH OW 152 0.705 0.158 0.493
+ 44HOH HW1 153 0.787 0.158 0.551
+ 44HOH HW2 154 0.705 0.239 0.435
+ 45HOH OW 155 0.998 0.940 0.714
+ 45HOH HW1 156 1.080 0.940 0.772
+ 45HOH HW2 157 0.998 0.859 0.656
+ 46HOH OW 158 1.153 1.894 1.652
+ 46HOH HW1 159 1.071 1.894 1.710
+ 46HOH HW2 160 1.153 1.976 1.594
+ 47HOH OW 161 0.967 1.091 1.061
+ 47HOH HW1 162 0.885 1.091 1.118
+ 47HOH HW2 163 0.967 1.010 1.003
+ 48HOH OW 164 0.935 2.399 0.621
+ 48HOH HW1 165 0.935 2.481 0.564
+ 48HOH HW2 166 0.935 2.317 0.564
+ 49HOH OW 167 1.281 0.369 0.736
+ 49HOH HW1 168 1.362 0.369 0.794
+ 49HOH HW2 169 1.199 0.369 0.794
+ 50HOH OW 170 0.309 1.121 1.647
+ 50HOH HW1 171 0.391 1.121 1.705
+ 50HOH HW2 172 0.309 1.203 1.589
+ 51HOH OW 173 0.462 0.653 1.910
+ 51HOH HW1 174 0.544 0.653 1.968
+ 51HOH HW2 175 0.462 0.572 1.852
+ 52HOH OW 176 0.770 0.625 1.131
+ 52HOH HW1 177 0.688 0.625 1.188
+ 52HOH HW2 178 0.770 0.707 1.073
+ 53HOH OW 179 0.495 0.518 0.920
+ 53HOH HW1 180 0.413 0.518 0.977
+ 53HOH HW2 181 0.495 0.436 0.862
+ 54HOH OW 182 1.874 1.218 1.184
+ 54HOH HW1 183 1.874 1.300 1.126
+ 54HOH HW2 184 1.874 1.137 1.126
+ 55HOH OW 185 1.327 0.352 0.334
+ 55HOH HW1 186 1.409 0.352 0.392
+ 55HOH HW2 187 1.245 0.352 0.392
+ 56HOH OW 188 2.355 2.027 2.575
+ 56HOH HW1 189 2.436 2.027 2.633
+ 56HOH HW2 190 2.355 2.108 2.517
+ 57HOH OW 191 0.435 1.078 1.940
+ 57HOH HW1 192 0.517 1.078 1.998
+ 57HOH HW2 193 0.435 0.996 1.882
+ 58HOH OW 194 1.414 1.050 0.372
+ 58HOH HW1 195 1.332 1.050 0.429
+ 58HOH HW2 196 1.414 1.132 0.314
+ 59HOH OW 197 1.118 1.183 0.147
+ 59HOH HW1 198 1.036 1.183 0.205
+ 59HOH HW2 199 1.118 1.101 0.089
+ 60HOH OW 200 1.620 0.743 0.969
+ 60HOH HW1 201 1.620 0.824 0.911
+ 60HOH HW2 202 1.620 0.661 0.911
+ 61HOH OW 203 1.651 2.104 1.044
+ 61HOH HW1 204 1.733 2.104 1.102
+ 61HOH HW2 205 1.569 2.104 1.102
+ 62HOH OW 206 1.934 2.047 1.430
+ 62HOH HW1 207 2.016 2.047 1.488
+ 62HOH HW2 208 1.934 2.129 1.372
+ 63HOH OW 209 2.264 1.270 0.935
+ 63HOH HW1 210 2.346 1.270 0.992
+ 63HOH HW2 211 2.264 1.189 0.877
+ 64HOH OW 212 0.208 0.278 1.283
+ 64HOH HW1 213 0.127 0.278 1.341
+ 64HOH HW2 214 0.208 0.359 1.225
+ 65HOH OW 215 1.044 1.422 2.068
+ 65HOH HW1 216 0.962 1.422 2.125
+ 65HOH HW2 217 1.044 1.340 2.010
+ 66HOH OW 218 1.058 0.928 0.347
+ 66HOH HW1 219 1.058 1.010 0.289
+ 66HOH HW2 220 1.058 0.846 0.289
+ 67HOH OW 221 0.507 1.629 2.365
+ 67HOH HW1 222 0.588 1.629 2.423
+ 67HOH HW2 223 0.425 1.629 2.423
+ 68HOH OW 224 0.384 1.717 1.500
+ 68HOH HW1 225 0.466 1.717 1.558
+ 68HOH HW2 226 0.384 1.798 1.443
+ 69HOH OW 227 1.058 0.252 0.972
+ 69HOH HW1 228 1.139 0.252 1.029
+ 69HOH HW2 229 1.058 0.171 0.914
+ 70HOH OW 230 1.307 1.008 0.736
+ 70HOH HW1 231 1.226 1.008 0.793
+ 70HOH HW2 232 1.307 1.090 0.678
+ 71HOH OW 233 2.115 1.505 1.160
+ 71HOH HW1 234 2.033 1.505 1.218
+ 71HOH HW2 235 2.115 1.424 1.102
+ 72HOH OW 236 0.592 1.301 1.883
+ 72HOH HW1 237 0.592 1.382 1.826
+ 72HOH HW2 238 0.592 1.219 1.826
+ 73HOH OW 239 0.477 0.759 2.164
+ 73HOH HW1 240 0.559 0.759 2.222
+ 73HOH HW2 241 0.396 0.759 2.222
+ 74HOH OW 242 1.744 0.967 2.235
+ 74HOH HW1 243 1.825 0.967 2.293
+ 74HOH HW2 244 1.744 1.049 2.177
+ 75HOH OW 245 1.775 0.205 1.798
+ 75HOH HW1 246 1.857 0.205 1.856
+ 75HOH HW2 247 1.775 0.123 1.740
+ 76HOH OW 248 0.478 2.524 1.377
+ 76HOH HW1 249 0.396 2.524 1.434
+ 76HOH HW2 250 0.478 2.606 1.319
+ 77HOH OW 251 0.641 1.561 1.220
+ 77HOH HW1 252 0.559 1.561 1.278
+ 77HOH HW2 253 0.641 1.479 1.162
+ 78HOH OW 254 0.896 0.485 0.913
+ 78HOH HW1 255 0.896 0.567 0.855
+ 78HOH HW2 256 0.896 0.404 0.855
+ 79HOH OW 257 0.451 0.875 0.696
+ 79HOH HW1 258 0.532 0.875 0.754
+ 79HOH HW2 259 0.369 0.875 0.754
+ 80HOH OW 260 2.127 0.902 1.833
+ 80HOH HW1 261 2.209 0.902 1.891
+ 80HOH HW2 262 2.127 0.984 1.776
+ 81HOH OW 263 0.810 1.630 0.141
+ 81HOH HW1 264 0.892 1.630 0.199
+ 81HOH HW2 265 0.810 1.549 0.083
+ 82HOH OW 266 1.037 0.357 0.618
+ 82HOH HW1 267 0.955 0.357 0.676
+ 82HOH HW2 268 1.037 0.439 0.561
+ 83HOH OW 269 2.568 1.140 2.283
+ 83HOH HW1 270 2.486 1.140 2.341
+ 83HOH HW2 271 2.568 1.059 2.226
+ 84HOH OW 272 1.356 0.690 2.155
+ 84HOH HW1 273 1.356 0.771 2.097
+ 84HOH HW2 274 1.356 0.608 2.097
+ 85HOH OW 275 2.014 1.780 0.751
+ 85HOH HW1 276 2.096 1.780 0.808
+ 85HOH HW2 277 1.932 1.780 0.808
+ 86HOH OW 278 2.533 1.667 1.014
+ 86HOH HW1 279 2.615 1.667 1.072
+ 86HOH HW2 280 2.533 1.748 0.956
+ 87HOH OW 281 0.632 1.203 1.294
+ 87HOH HW1 282 0.714 1.203 1.352
+ 87HOH HW2 283 0.632 1.122 1.237
+ 88HOH OW 284 0.307 1.405 1.243
+ 88HOH HW1 285 0.225 1.405 1.301
+ 88HOH HW2 286 0.307 1.486 1.186
+ 89HOH OW 287 0.465 1.168 1.080
+ 89HOH HW1 288 0.384 1.168 1.138
+ 89HOH HW2 289 0.465 1.087 1.023
+ 90HOH OW 290 0.292 0.340 0.999
+ 90HOH HW1 291 0.292 0.421 0.941
+ 90HOH HW2 292 0.292 0.258 0.941
+ 91HOH OW 293 0.377 1.680 1.228
+ 91HOH HW1 294 0.459 1.680 1.285
+ 91HOH HW2 295 0.296 1.680 1.285
+ 92HOH OW 296 1.021 1.662 0.454
+ 92HOH HW1 297 1.102 1.662 0.512
+ 92HOH HW2 298 1.021 1.744 0.397
+ 93HOH OW 299 0.819 1.893 1.774
+ 93HOH HW1 300 0.901 1.893 1.832
+ 93HOH HW2 301 0.819 1.812 1.717
+ 94HOH OW 302 0.861 0.215 1.478
+ 94HOH HW1 303 0.779 0.215 1.536
+ 94HOH HW2 304 0.861 0.297 1.421
+ 95HOH OW 305 1.278 2.394 0.440
+ 95HOH HW1 306 1.196 2.394 0.498
+ 95HOH HW2 307 1.278 2.312 0.383
+ 96HOH OW 308 0.263 2.273 1.865
+ 96HOH HW1 309 0.263 2.355 1.807
+ 96HOH HW2 310 0.263 2.191 1.807
+ 97HOH OW 311 1.951 0.934 0.676
+ 97HOH HW1 312 2.033 0.934 0.734
+ 97HOH HW2 313 1.870 0.934 0.734
+ 98HOH OW 314 0.656 1.715 0.540
+ 98HOH HW1 315 0.738 1.715 0.598
+ 98HOH HW2 316 0.656 1.797 0.482
+ 99HOH OW 317 1.616 1.223 0.429
+ 99HOH HW1 318 1.697 1.223 0.487
+ 99HOH HW2 319 1.616 1.141 0.372
+ 100HOH OW 320 0.724 1.097 1.756
+ 100HOH HW1 321 0.642 1.097 1.814
+ 100HOH HW2 322 0.724 1.178 1.699
+ 101HOH OW 323 0.947 2.076 2.220
+ 101HOH HW1 324 0.866 2.076 2.277
+ 101HOH HW2 325 0.947 1.994 2.162
+ 102HOH OW 326 0.931 2.143 0.263
+ 102HOH HW1 327 0.931 2.225 0.206
+ 102HOH HW2 328 0.931 2.062 0.206
+ 103HOH OW 329 1.414 0.181 0.587
+ 103HOH HW1 330 1.496 0.181 0.645
+ 103HOH HW2 331 1.332 0.181 0.645
+ 104HOH OW 332 0.862 1.810 1.040
+ 104HOH HW1 333 0.944 1.810 1.098
+ 104HOH HW2 334 0.862 1.892 0.982
+ 105HOH OW 335 1.259 0.948 0.157
+ 105HOH HW1 336 1.341 0.948 0.215
+ 105HOH HW2 337 1.259 0.867 0.099
+ 106HOH OW 338 1.496 2.135 2.051
+ 106HOH HW1 339 1.414 2.135 2.109
+ 106HOH HW2 340 1.496 2.217 1.993
+ 107HOH OW 341 0.904 1.538 1.109
+ 107HOH HW1 342 0.822 1.538 1.166
+ 107HOH HW2 343 0.904 1.456 1.051
+ 108HOH OW 344 1.523 0.605 0.751
+ 108HOH HW1 345 1.523 0.686 0.694
+ 108HOH HW2 346 1.523 0.523 0.694
+ 109HOH OW 347 2.015 1.171 0.959
+ 109HOH HW1 348 2.097 1.171 1.016
+ 109HOH HW2 349 1.933 1.171 1.016
+ 110HOH OW 350 0.443 0.091 1.006
+ 110HOH HW1 351 0.525 0.091 1.064
+ 110HOH HW2 352 0.443 0.172 0.949
+ 111HOH OW 353 0.374 1.602 0.864
+ 111HOH HW1 354 0.456 1.602 0.922
+ 111HOH HW2 355 0.374 1.521 0.807
+ 112HOH OW 356 0.656 1.308 2.151
+ 112HOH HW1 357 0.574 1.308 2.208
+ 112HOH HW2 358 0.656 1.389 2.093
+ 113HOH OW 359 0.260 0.364 1.566
+ 113HOH HW1 360 0.178 0.364 1.624
+ 113HOH HW2 361 0.260 0.283 1.508
+ 114HOH OW 362 2.113 0.208 1.431
+ 114HOH HW1 363 2.113 0.290 1.374
+ 114HOH HW2 364 2.113 0.127 1.374
+ 115HOH OW 365 1.342 1.899 0.516
+ 115HOH HW1 366 1.423 1.899 0.574
+ 115HOH HW2 367 1.260 1.899 0.574
+ 116HOH OW 368 0.580 1.745 0.223
+ 116HOH HW1 369 0.662 1.745 0.281
+ 116HOH HW2 370 0.580 1.827 0.166
+ 117HOH OW 371 0.649 0.228 1.145
+ 117HOH HW1 372 0.731 0.228 1.203
+ 117HOH HW2 373 0.649 0.146 1.088
+ 118HOH OW 374 1.461 0.961 1.092
+ 118HOH HW1 375 1.379 0.961 1.149
+ 118HOH HW2 376 1.461 1.042 1.034
+ 119HOH OW 377 1.472 1.681 2.067
+ 119HOH HW1 378 1.391 1.681 2.125
+ 119HOH HW2 379 1.472 1.599 2.009
+ 120HOH OW 380 1.849 0.553 0.068
+ 120HOH HW1 381 1.849 0.634 0.011
+ 120HOH HW2 382 1.849 0.471 0.011
+ 121HOH OW 383 0.681 1.258 0.408
+ 121HOH HW1 384 0.763 1.258 0.466
+ 121HOH HW2 385 0.599 1.258 0.466
+ 122HOH OW 386 2.120 1.282 1.835
+ 122HOH HW1 387 2.201 1.282 1.893
+ 122HOH HW2 388 2.120 1.364 1.777
+ 123HOH OW 389 1.243 1.270 0.375
+ 123HOH HW1 390 1.325 1.270 0.433
+ 123HOH HW2 391 1.243 1.189 0.318
+ 124HOH OW 392 1.096 1.892 1.375
+ 124HOH HW1 393 1.014 1.892 1.433
+ 124HOH HW2 394 1.096 1.974 1.317
+ 125HOH OW 395 1.758 2.150 1.652
+ 125HOH HW1 396 1.676 2.150 1.710
+ 125HOH HW2 397 1.758 2.068 1.594
+ 126HOH OW 398 0.700 0.463 0.712
+ 126HOH HW1 399 0.700 0.545 0.655
+ 126HOH HW2 400 0.700 0.382 0.655
+ 127HOH OW 401 1.841 1.153 2.493
+ 127HOH HW1 402 1.922 1.153 2.551
+ 127HOH HW2 403 1.759 1.153 2.551
+ 128HOH OW 404 2.150 1.728 0.197
+ 128HOH HW1 405 2.232 1.728 0.255
+ 128HOH HW2 406 2.150 1.809 0.139
+ 129HOH OW 407 0.711 0.999 1.038
+ 129HOH HW1 408 0.792 0.999 1.096
+ 129HOH HW2 409 0.711 0.917 0.980
+ 130HOH OW 410 1.861 1.122 0.487
+ 130HOH HW1 411 1.779 1.122 0.545
+ 130HOH HW2 412 1.861 1.204 0.429
+ 131HOH OW 413 0.655 2.031 1.113
+ 131HOH HW1 414 0.574 2.031 1.171
+ 131HOH HW2 415 0.655 1.949 1.056
+ 132HOH OW 416 1.104 0.567 1.161
+ 132HOH HW1 417 1.104 0.649 1.104
+ 132HOH HW2 418 1.104 0.485 1.104
+ 133HOH OW 419 0.883 2.385 1.344
+ 133HOH HW1 420 0.965 2.385 1.401
+ 133HOH HW2 421 0.802 2.385 1.401
+ 134HOH OW 422 0.828 1.475 0.485
+ 134HOH HW1 423 0.910 1.475 0.543
+ 134HOH HW2 424 0.828 1.556 0.427
+ 135HOH OW 425 0.921 2.091 1.202
+ 135HOH HW1 426 1.002 2.091 1.260
+ 135HOH HW2 427 0.921 2.009 1.144
+ 136HOH OW 428 1.858 0.654 0.692
+ 136HOH HW1 429 1.777 0.654 0.750
+ 136HOH HW2 430 1.858 0.735 0.634
+ 137HOH OW 431 2.526 0.865 0.922
+ 137HOH HW1 432 2.444 0.865 0.980
+ 137HOH HW2 433 2.526 0.784 0.865
+ 138HOH OW 434 1.027 1.279 0.867
+ 138HOH HW1 435 1.027 1.360 0.809
+ 138HOH HW2 436 1.027 1.197 0.809
+ 139HOH OW 437 1.839 1.204 2.155
+ 139HOH HW1 438 1.920 1.204 2.212
+ 139HOH HW2 439 1.757 1.204 2.212
+ 140HOH OW 440 1.714 0.431 1.943
+ 140HOH HW1 441 1.795 0.431 2.000
+ 140HOH HW2 442 1.714 0.512 1.885
+ 141HOH OW 443 1.208 0.883 2.387
+ 141HOH HW1 444 1.290 0.883 2.445
+ 141HOH HW2 445 1.208 0.802 2.329
+ 142HOH OW 446 1.860 0.932 1.779
+ 142HOH HW1 447 1.779 0.932 1.837
+ 142HOH HW2 448 1.860 1.013 1.722
+ 143HOH OW 449 0.793 1.050 0.252
+ 143HOH HW1 450 0.712 1.050 0.310
+ 143HOH HW2 451 0.793 0.968 0.195
+ 144HOH OW 452 1.400 0.927 1.818
+ 144HOH HW1 453 1.400 1.009 1.760
+ 144HOH HW2 454 1.400 0.846 1.760
+ 145HOH OW 455 0.587 1.043 2.213
+ 145HOH HW1 456 0.668 1.043 2.271
+ 145HOH HW2 457 0.505 1.043 2.271
+ 146HOH OW 458 1.655 1.414 2.214
+ 146HOH HW1 459 1.736 1.414 2.272
+ 146HOH HW2 460 1.655 1.496 2.156
+ 147HOH OW 461 0.572 0.674 0.504
+ 147HOH HW1 462 0.654 0.674 0.562
+ 147HOH HW2 463 0.572 0.592 0.446
+ 148HOH OW 464 2.221 2.129 2.213
+ 148HOH HW1 465 2.139 2.129 2.271
+ 148HOH HW2 466 2.221 2.211 2.156
+ 149HOH OW 467 1.654 1.354 2.490
+ 149HOH HW1 468 1.572 1.354 2.547
+ 149HOH HW2 469 1.654 1.273 2.432
+ 150HOH OW 470 2.071 1.336 2.223
+ 150HOH HW1 471 2.071 1.418 2.165
+ 150HOH HW2 472 2.071 1.254 2.165
+ 151HOH OW 473 2.405 1.219 0.397
+ 151HOH HW1 474 2.486 1.219 0.455
+ 151HOH HW2 475 2.323 1.219 0.455
+ 152HOH OW 476 0.846 2.654 2.392
+ 152HOH HW1 477 0.928 2.654 2.450
+ 152HOH HW2 478 0.846 2.736 2.335
+ 153HOH OW 479 1.915 1.544 2.126
+ 153HOH HW1 480 1.996 1.544 2.184
+ 153HOH HW2 481 1.915 1.463 2.068
+ 154HOH OW 482 1.567 1.607 2.437
+ 154HOH HW1 483 1.485 1.607 2.494
+ 154HOH HW2 484 1.567 1.689 2.379
+ 155HOH OW 485 2.092 1.818 1.799
+ 155HOH HW1 486 2.010 1.818 1.856
+ 155HOH HW2 487 2.092 1.736 1.741
+ 156HOH OW 488 1.858 0.959 1.500
+ 156HOH HW1 489 1.858 1.040 1.443
+ 156HOH HW2 490 1.858 0.877 1.443
+ 157HOH OW 491 1.755 0.517 0.457
+ 157HOH HW1 492 1.836 0.517 0.515
+ 157HOH HW2 493 1.673 0.517 0.515
+ 158HOH OW 494 1.273 1.407 2.432
+ 158HOH HW1 495 1.355 1.407 2.490
+ 158HOH HW2 496 1.273 1.489 2.375
+ 159HOH OW 497 1.004 0.562 1.742
+ 159HOH HW1 498 1.086 0.562 1.800
+ 159HOH HW2 499 1.004 0.480 1.684
+ 160HOH OW 500 1.082 1.044 1.309
+ 160HOH HW1 501 1.000 1.044 1.367
+ 160HOH HW2 502 1.082 1.126 1.252
+ 161HOH OW 503 1.229 1.143 2.475
+ 161HOH HW1 504 1.147 1.143 2.532
+ 161HOH HW2 505 1.229 1.062 2.417
+ 162HOH OW 506 1.321 0.739 2.594
+ 162HOH HW1 507 1.321 0.820 2.536
+ 162HOH HW2 508 1.321 0.657 2.536
+ 163HOH OW 509 1.844 0.661 1.883
+ 163HOH HW1 510 1.926 0.661 1.941
+ 163HOH HW2 511 1.763 0.661 1.941
+ 164HOH OW 512 1.627 1.995 2.574
+ 164HOH HW1 513 1.708 1.995 2.632
+ 164HOH HW2 514 1.627 2.077 2.516
+ 165HOH OW 515 1.277 1.866 1.896
+ 165HOH HW1 516 1.359 1.866 1.953
+ 165HOH HW2 517 1.277 1.784 1.838
+ 166HOH OW 518 2.215 1.096 1.416
+ 166HOH HW1 519 2.133 1.096 1.474
+ 166HOH HW2 520 2.215 1.178 1.359
+ 167HOH OW 521 0.309 1.345 2.599
+ 167HOH HW1 522 0.227 1.345 2.657
+ 167HOH HW2 523 0.309 1.263 2.542
+ 168HOH OW 524 0.656 2.422 0.108
+ 168HOH HW1 525 0.656 2.504 0.050
+ 168HOH HW2 526 0.656 2.341 0.050
+ 169HOH OW 527 0.354 1.917 0.225
+ 169HOH HW1 528 0.436 1.917 0.282
+ 169HOH HW2 529 0.273 1.917 0.282
+ 170HOH OW 530 0.628 0.883 1.905
+ 170HOH HW1 531 0.709 0.883 1.962
+ 170HOH HW2 532 0.628 0.964 1.847
+ 171HOH OW 533 0.658 0.689 2.366
+ 171HOH HW1 534 0.739 0.689 2.424
+ 171HOH HW2 535 0.658 0.608 2.309
+ 172HOH OW 536 0.420 1.340 0.371
+ 172HOH HW1 537 0.338 1.340 0.429
+ 172HOH HW2 538 0.420 1.422 0.314
+ 173HOH OW 539 2.050 0.456 1.548
+ 173HOH HW1 540 1.969 0.456 1.606
+ 173HOH HW2 541 2.050 0.374 1.490
+ 174HOH OW 542 0.969 1.108 2.411
+ 174HOH HW1 543 0.969 1.190 2.353
+ 174HOH HW2 544 0.969 1.026 2.353
+ 175HOH OW 545 0.341 0.980 1.317
+ 175HOH HW1 546 0.422 0.980 1.375
+ 175HOH HW2 547 0.259 0.980 1.375
+ 176HOH OW 548 1.098 0.217 0.388
+ 176HOH HW1 549 1.180 0.217 0.446
+ 176HOH HW2 550 1.098 0.298 0.331
+ 177HOH OW 551 0.722 0.804 2.615
+ 177HOH HW1 552 0.804 0.804 2.673
+ 177HOH HW2 553 0.722 0.723 2.557
+ 178HOH OW 554 1.490 1.151 2.567
+ 178HOH HW1 555 1.409 1.151 2.625
+ 178HOH HW2 556 1.490 1.233 2.509
+ 179HOH OW 557 0.559 1.215 1.561
+ 179HOH HW1 558 0.477 1.215 1.619
+ 179HOH HW2 559 0.559 1.133 1.504
+ 180HOH OW 560 1.673 1.834 1.937
+ 180HOH HW1 561 1.673 1.916 1.880
+ 180HOH HW2 562 1.673 1.752 1.880
+ 181HOH OW 563 1.190 0.225 2.294
+ 181HOH HW1 564 1.272 0.225 2.352
+ 181HOH HW2 565 1.109 0.225 2.352
+ 182HOH OW 566 0.471 0.273 2.318
+ 182HOH HW1 567 0.553 0.273 2.376
+ 182HOH HW2 568 0.471 0.355 2.261
+ 183HOH OW 569 0.871 1.732 0.772
+ 183HOH HW1 570 0.953 1.732 0.830
+ 183HOH HW2 571 0.871 1.650 0.714
+ 184HOH OW 572 1.284 1.314 1.954
+ 184HOH HW1 573 1.202 1.314 2.012
+ 184HOH HW2 574 1.284 1.396 1.896
+ 185HOH OW 575 1.122 0.567 2.511
+ 185HOH HW1 576 1.041 0.567 2.569
+ 185HOH HW2 577 1.122 0.485 2.454
+ 186HOH OW 578 0.805 0.916 2.317
+ 186HOH HW1 579 0.805 0.998 2.259
+ 186HOH HW2 580 0.805 0.835 2.259
+ 187HOH OW 581 1.919 0.395 2.268
+ 187HOH HW1 582 2.001 0.395 2.326
+ 187HOH HW2 583 1.838 0.395 2.326
+ 188HOH OW 584 1.357 1.528 0.390
+ 188HOH HW1 585 1.438 1.528 0.448
+ 188HOH HW2 586 1.357 1.609 0.333
+ 189HOH OW 587 1.529 0.232 2.479
+ 189HOH HW1 588 1.611 0.232 2.536
+ 189HOH HW2 589 1.529 0.151 2.421
+ 190HOH OW 590 0.976 1.168 2.144
+ 190HOH HW1 591 0.894 1.168 2.201
+ 190HOH HW2 592 0.976 1.250 2.086
+ 191HOH OW 593 0.904 1.787 2.440
+ 191HOH HW1 594 0.822 1.787 2.497
+ 191HOH HW2 595 0.904 1.705 2.382
+ 192HOH OW 596 0.770 0.853 0.586
+ 192HOH HW1 597 0.770 0.935 0.529
+ 192HOH HW2 598 0.770 0.772 0.529
+ 193HOH OW 599 2.135 0.999 0.256
+ 193HOH HW1 600 2.216 0.999 0.314
+ 193HOH HW2 601 2.053 0.999 0.314
+ 194HOH OW 602 0.545 1.927 0.697
+ 194HOH HW1 603 0.626 1.927 0.754
+ 194HOH HW2 604 0.545 2.009 0.639
+ 195HOH OW 605 0.760 0.546 1.616
+ 195HOH HW1 606 0.842 0.546 1.674
+ 195HOH HW2 607 0.760 0.464 1.559
+ 196HOH OW 608 1.562 0.878 2.572
+ 196HOH HW1 609 1.481 0.878 2.629
+ 196HOH HW2 610 1.562 0.960 2.514
+ 197HOH OW 611 1.665 1.781 0.734
+ 197HOH HW1 612 1.583 1.781 0.792
+ 197HOH HW2 613 1.665 1.700 0.676
+ 198HOH OW 614 0.259 1.030 2.606
+ 198HOH HW1 615 0.259 1.111 2.549
+ 198HOH HW2 616 0.259 0.948 2.549
+ 199HOH OW 617 1.609 0.071 1.428
+ 199HOH HW1 618 1.691 0.071 1.485
+ 199HOH HW2 619 1.527 0.071 1.485
+ 200HOH OW 620 2.477 2.027 2.196
+ 200HOH HW1 621 2.558 2.027 2.254
+ 200HOH HW2 622 2.477 2.109 2.138
+ 201HOH OW 623 1.512 1.890 1.156
+ 201HOH HW1 624 1.593 1.890 1.214
+ 201HOH HW2 625 1.512 1.809 1.098
+ 202HOH OW 626 0.528 1.357 2.389
+ 202HOH HW1 627 0.446 1.357 2.447
+ 202HOH HW2 628 0.528 1.438 2.332
+ 203HOH OW 629 2.146 0.303 2.491
+ 203HOH HW1 630 2.064 0.303 2.549
+ 203HOH HW2 631 2.146 0.221 2.434
+ 204HOH OW 632 1.582 2.368 1.110
+ 204HOH HW1 633 1.582 2.450 1.052
+ 204HOH HW2 634 1.582 2.286 1.052
+ 205HOH OW 635 2.253 1.828 2.410
+ 205HOH HW1 636 2.335 1.828 2.468
+ 205HOH HW2 637 2.172 1.828 2.468
+ 206HOH OW 638 1.039 1.769 0.109
+ 206HOH HW1 639 1.121 1.769 0.167
+ 206HOH HW2 640 1.039 1.851 0.052
+ 207HOH OW 641 0.773 1.272 2.501
+ 207HOH HW1 642 0.854 1.272 2.559
+ 207HOH HW2 643 0.773 1.190 2.443
+ 208HOH OW 644 0.098 0.944 2.133
+ 208HOH HW1 645 0.016 0.944 2.190
+ 208HOH HW2 646 0.098 1.025 2.075
+ 209HOH OW 647 1.186 1.059 1.944
+ 209HOH HW1 648 1.105 1.059 2.002
+ 209HOH HW2 649 1.186 0.977 1.887
+ 210HOH OW 650 1.476 2.151 0.165
+ 210HOH HW1 651 1.476 2.233 0.107
+ 210HOH HW2 652 1.476 2.069 0.107
+ 211HOH OW 653 1.176 1.069 1.576
+ 211HOH HW1 654 1.257 1.069 1.634
+ 211HOH HW2 655 1.094 1.069 1.634
+ 212HOH OW 656 2.037 1.656 1.379
+ 212HOH HW1 657 2.118 1.656 1.437
+ 212HOH HW2 658 2.037 1.737 1.321
+ 213HOH OW 659 1.769 1.762 2.336
+ 213HOH HW1 660 1.851 1.762 2.394
+ 213HOH HW2 661 1.769 1.680 2.279
+ 214HOH OW 662 1.630 0.422 0.228
+ 214HOH HW1 663 1.549 0.422 0.286
+ 214HOH HW2 664 1.630 0.503 0.170
+ 215HOH OW 665 0.163 0.358 2.458
+ 215HOH HW1 666 0.081 0.358 2.515
+ 215HOH HW2 667 0.163 0.277 2.400
+ 216HOH OW 668 1.456 2.057 1.793
+ 216HOH HW1 669 1.456 2.138 1.736
+ 216HOH HW2 670 1.456 1.975 1.736
+ 217HOH OW 671 1.076 0.805 1.638
+ 217HOH HW1 672 1.158 0.805 1.695
+ 217HOH HW2 673 0.994 0.805 1.695
+ 218HOH OW 674 0.864 0.787 2.014
+ 218HOH HW1 675 0.945 0.787 2.072
+ 218HOH HW2 676 0.864 0.869 1.956
+ 219HOH OW 677 0.220 0.704 1.037
+ 219HOH HW1 678 0.301 0.704 1.095
+ 219HOH HW2 679 0.220 0.622 0.979
+ 220HOH OW 680 1.166 2.373 2.147
+ 220HOH HW1 681 1.084 2.373 2.205
+ 220HOH HW2 682 1.166 2.455 2.090
+ 221HOH OW 683 1.154 2.621 0.814
+ 221HOH HW1 684 1.072 2.621 0.871
+ 221HOH HW2 685 1.154 2.540 0.756
+ 222HOH OW 686 0.322 1.944 1.162
+ 222HOH HW1 687 0.322 2.026 1.104
+ 222HOH HW2 688 0.322 1.863 1.104
+ 223HOH OW 689 1.476 1.621 0.628
+ 223HOH HW1 690 1.558 1.621 0.686
+ 223HOH HW2 691 1.394 1.621 0.686
+ 224HOH OW 692 0.284 0.563 1.262
+ 224HOH HW1 693 0.365 0.563 1.320
+ 224HOH HW2 694 0.284 0.645 1.204
+ 225HOH OW 695 1.266 2.122 2.195
+ 225HOH HW1 696 1.348 2.122 2.253
+ 225HOH HW2 697 1.266 2.040 2.137
+ 226HOH OW 698 1.434 0.740 0.317
+ 226HOH HW1 699 1.353 0.740 0.375
+ 226HOH HW2 700 1.434 0.821 0.259
+ 227HOH OW 701 1.104 2.067 0.666
+ 227HOH HW1 702 1.022 2.067 0.724
+ 227HOH HW2 703 1.104 1.985 0.609
+ 228HOH OW 704 1.368 0.559 0.523
+ 228HOH HW1 705 1.368 0.641 0.466
+ 228HOH HW2 706 1.368 0.478 0.466
+ 229HOH OW 707 0.393 2.550 1.997
+ 229HOH HW1 708 0.474 2.550 2.054
+ 229HOH HW2 709 0.311 2.550 2.054
+ 230HOH OW 710 0.070 2.170 0.534
+ 230HOH HW1 711 0.152 2.170 0.591
+ 230HOH HW2 712 0.070 2.251 0.476
+ 231HOH OW 713 1.634 2.598 0.571
+ 231HOH HW1 714 1.716 2.598 0.629
+ 231HOH HW2 715 1.634 2.516 0.514
+ 232HOH OW 716 1.483 2.089 1.346
+ 232HOH HW1 717 1.402 2.089 1.404
+ 232HOH HW2 718 1.483 2.171 1.289
+ 233HOH OW 719 1.841 2.201 2.209
+ 233HOH HW1 720 1.760 2.201 2.267
+ 233HOH HW2 721 1.841 2.120 2.151
+ 234HOH OW 722 1.344 2.566 2.248
+ 234HOH HW1 723 1.344 2.648 2.190
+ 234HOH HW2 724 1.344 2.484 2.190
+ 235HOH OW 725 0.517 2.293 1.729
+ 235HOH HW1 726 0.598 2.293 1.786
+ 235HOH HW2 727 0.435 2.293 1.786
+ 236HOH OW 728 0.627 2.192 0.738
+ 236HOH HW1 729 0.708 2.192 0.796
+ 236HOH HW2 730 0.627 2.273 0.680
+ 237HOH OW 731 0.283 1.921 0.613
+ 237HOH HW1 732 0.365 1.921 0.671
+ 237HOH HW2 733 0.283 1.839 0.556
+ 238HOH OW 734 2.497 2.513 1.486
+ 238HOH HW1 735 2.416 2.513 1.544
+ 238HOH HW2 736 2.497 2.594 1.428
+ 239HOH OW 737 0.720 1.972 0.314
+ 239HOH HW1 738 0.638 1.972 0.371
+ 239HOH HW2 739 0.720 1.890 0.256
+ 240HOH OW 740 1.676 1.973 2.175
+ 240HOH HW1 741 1.676 2.055 2.117
+ 240HOH HW2 742 1.676 1.891 2.117
+ 241HOH OW 743 0.804 2.356 0.387
+ 241HOH HW1 744 0.886 2.356 0.444
+ 241HOH HW2 745 0.723 2.356 0.444
+ 242HOH OW 746 1.014 2.374 1.769
+ 242HOH HW1 747 1.096 2.374 1.826
+ 242HOH HW2 748 1.014 2.455 1.711
+ 243HOH OW 749 0.978 0.609 0.678
+ 243HOH HW1 750 1.059 0.609 0.736
+ 243HOH HW2 751 0.978 0.528 0.620
+ 244HOH OW 752 0.490 2.087 1.323
+ 244HOH HW1 753 0.408 2.087 1.380
+ 244HOH HW2 754 0.490 2.169 1.265
+ 245HOH OW 755 0.397 1.615 0.398
+ 245HOH HW1 756 0.315 1.615 0.455
+ 245HOH HW2 757 0.397 1.533 0.340
+ 246HOH OW 758 0.477 1.858 0.954
+ 246HOH HW1 759 0.477 1.940 0.896
+ 246HOH HW2 760 0.477 1.776 0.896
+ 247HOH OW 761 0.726 2.513 0.802
+ 247HOH HW1 762 0.808 2.513 0.859
+ 247HOH HW2 763 0.645 2.513 0.859
+ 248HOH OW 764 0.131 1.917 0.380
+ 248HOH HW1 765 0.212 1.917 0.438
+ 248HOH HW2 766 0.131 1.999 0.323
+ 249HOH OW 767 0.732 2.635 1.323
+ 249HOH HW1 768 0.814 2.635 1.381
+ 249HOH HW2 769 0.732 2.554 1.265
+ 250HOH OW 770 1.040 2.599 1.229
+ 250HOH HW1 771 0.959 2.599 1.286
+ 250HOH HW2 772 1.040 2.681 1.171
+ 251HOH OW 773 1.323 0.290 1.011
+ 251HOH HW1 774 1.241 0.290 1.069
+ 251HOH HW2 775 1.323 0.208 0.954
+ 252HOH OW 776 1.158 2.286 0.203
+ 252HOH HW1 777 1.158 2.368 0.145
+ 252HOH HW2 778 1.158 2.205 0.145
+ 253HOH OW 779 0.143 1.519 0.343
+ 253HOH HW1 780 0.224 1.519 0.401
+ 253HOH HW2 781 0.061 1.519 0.401
+ 254HOH OW 782 1.622 2.497 0.863
+ 254HOH HW1 783 1.703 2.497 0.920
+ 254HOH HW2 784 1.622 2.578 0.805
+ 255HOH OW 785 0.809 1.633 1.886
+ 255HOH HW1 786 0.891 1.633 1.944
+ 255HOH HW2 787 0.809 1.551 1.828
+ 256HOH OW 788 0.474 2.375 1.137
+ 256HOH HW1 789 0.392 2.375 1.195
+ 256HOH HW2 790 0.474 2.456 1.080
+ 257HOH OW 791 1.205 2.381 1.191
+ 257HOH HW1 792 1.123 2.381 1.248
+ 257HOH HW2 793 1.205 2.299 1.133
+ 258HOH OW 794 0.383 2.290 1.480
+ 258HOH HW1 795 0.383 2.372 1.422
+ 258HOH HW2 796 0.383 2.209 1.422
+ 259HOH OW 797 2.063 0.367 0.197
+ 259HOH HW1 798 2.145 0.367 0.254
+ 259HOH HW2 799 1.982 0.367 0.254
+ 260HOH OW 800 0.150 0.062 2.653
+ 260HOH HW1 801 0.231 0.062 2.711
+ 260HOH HW2 802 0.150 0.144 2.596
+ 261HOH OW 803 0.159 1.743 1.666
+ 261HOH HW1 804 0.240 1.743 1.724
+ 261HOH HW2 805 0.159 1.661 1.608
+ 262HOH OW 806 0.712 2.484 1.065
+ 262HOH HW1 807 0.631 2.484 1.122
+ 262HOH HW2 808 0.712 2.565 1.007
+ 263HOH OW 809 1.091 0.262 1.625
+ 263HOH HW1 810 1.009 0.262 1.682
+ 263HOH HW2 811 1.091 0.180 1.567
+ 264HOH OW 812 1.169 2.022 2.599
+ 264HOH HW1 813 1.169 2.103 2.541
+ 264HOH HW2 814 1.169 1.940 2.541
+ 265HOH OW 815 0.394 1.979 1.900
+ 265HOH HW1 816 0.476 1.979 1.958
+ 265HOH HW2 817 0.312 1.979 1.958
+ 266HOH OW 818 0.415 2.269 0.888
+ 266HOH HW1 819 0.497 2.269 0.946
+ 266HOH HW2 820 0.415 2.350 0.830
+ 267HOH OW 821 1.604 2.383 2.056
+ 267HOH HW1 822 1.686 2.383 2.114
+ 267HOH HW2 823 1.604 2.302 1.999
+ 268HOH OW 824 0.772 2.232 0.974
+ 268HOH HW1 825 0.691 2.232 1.032
+ 268HOH HW2 826 0.772 2.314 0.916
+ 269HOH OW 827 1.135 1.897 0.336
+ 269HOH HW1 828 1.053 1.897 0.394
+ 269HOH HW2 829 1.135 1.815 0.279
+ 270HOH OW 830 1.454 0.127 0.238
+ 270HOH HW1 831 1.454 0.209 0.181
+ 270HOH HW2 832 1.454 0.046 0.181
+ 271HOH OW 833 0.326 0.194 0.460
+ 271HOH HW1 834 0.407 0.194 0.518
+ 271HOH HW2 835 0.244 0.194 0.518
+ 272HOH OW 836 0.998 2.245 0.834
+ 272HOH HW1 837 1.079 2.245 0.891
+ 272HOH HW2 838 0.998 2.327 0.776
+ 273HOH OW 839 1.049 1.649 2.230
+ 273HOH HW1 840 1.131 1.649 2.287
+ 273HOH HW2 841 1.049 1.568 2.172
+ 274HOH OW 842 0.844 2.197 1.540
+ 274HOH HW1 843 0.762 2.197 1.598
+ 274HOH HW2 844 0.844 2.279 1.483
+ 275HOH OW 845 2.575 2.640 0.958
+ 275HOH HW1 846 2.494 2.640 1.016
+ 275HOH HW2 847 2.575 2.558 0.900
+ 276HOH OW 848 2.529 2.162 1.959
+ 276HOH HW1 849 2.529 2.244 1.901
+ 276HOH HW2 850 2.529 2.080 1.901
+ 277HOH OW 851 0.890 2.027 2.566
+ 277HOH HW1 852 0.971 2.027 2.624
+ 277HOH HW2 853 0.808 2.027 2.624
+ 278HOH OW 854 1.359 0.211 1.297
+ 278HOH HW1 855 1.440 0.211 1.355
+ 278HOH HW2 856 1.359 0.292 1.240
+ 279HOH OW 857 1.429 2.376 1.343
+ 279HOH HW1 858 1.511 2.376 1.401
+ 279HOH HW2 859 1.429 2.294 1.286
+ 280HOH OW 860 0.850 2.414 2.528
+ 280HOH HW1 861 0.769 2.414 2.586
+ 280HOH HW2 862 0.850 2.496 2.471
+ 281HOH OW 863 0.766 0.285 2.016
+ 281HOH HW1 864 0.684 0.285 2.074
+ 281HOH HW2 865 0.766 0.203 1.959
+ 282HOH OW 866 1.733 1.327 0.201
+ 282HOH HW1 867 1.733 1.409 0.143
+ 282HOH HW2 868 1.733 1.246 0.143
+ 283HOH OW 869 1.200 1.673 2.462
+ 283HOH HW1 870 1.282 1.673 2.519
+ 283HOH HW2 871 1.118 1.673 2.519
+ 284HOH OW 872 1.477 1.340 0.652
+ 284HOH HW1 873 1.558 1.340 0.710
+ 284HOH HW2 874 1.477 1.422 0.594
+ 285HOH OW 875 1.154 2.028 1.068
+ 285HOH HW1 876 1.236 2.028 1.126
+ 285HOH HW2 877 1.154 1.946 1.010
+ 286HOH OW 878 1.958 1.548 0.609
+ 286HOH HW1 879 1.876 1.548 0.667
+ 286HOH HW2 880 1.958 1.629 0.552
+ 287HOH OW 881 1.252 1.915 0.838
+ 287HOH HW1 882 1.171 1.915 0.895
+ 287HOH HW2 883 1.252 1.833 0.780
+ 288HOH OW 884 2.538 2.013 1.340
+ 288HOH HW1 885 2.538 2.095 1.282
+ 288HOH HW2 886 2.538 1.932 1.282
+ 289HOH OW 887 0.732 2.135 1.877
+ 289HOH HW1 888 0.814 2.135 1.935
+ 289HOH HW2 889 0.650 2.135 1.935
+ 290HOH OW 890 2.517 1.613 0.215
+ 290HOH HW1 891 2.599 1.613 0.272
+ 290HOH HW2 892 2.517 1.694 0.157
+ 291HOH OW 893 0.861 0.470 0.219
+ 291HOH HW1 894 0.943 0.470 0.277
+ 291HOH HW2 895 0.861 0.388 0.161
+ 292HOH OW 896 0.638 2.426 2.035
+ 292HOH HW1 897 0.556 2.426 2.093
+ 292HOH HW2 898 0.638 2.507 1.977
+ 293HOH OW 899 2.290 1.542 0.942
+ 293HOH HW1 900 2.208 1.542 1.000
+ 293HOH HW2 901 2.290 1.460 0.885
+ 294HOH OW 902 0.198 1.970 1.427
+ 294HOH HW1 903 0.198 2.052 1.369
+ 294HOH HW2 904 0.198 1.888 1.369
+ 295HOH OW 905 1.406 2.268 1.620
+ 295HOH HW1 906 1.487 2.268 1.678
+ 295HOH HW2 907 1.324 2.268 1.678
+ 296HOH OW 908 1.342 2.214 0.697
+ 296HOH HW1 909 1.423 2.214 0.754
+ 296HOH HW2 910 1.342 2.296 0.639
+ 297HOH OW 911 0.398 0.690 0.244
+ 297HOH HW1 912 0.479 0.690 0.302
+ 297HOH HW2 913 0.398 0.608 0.186
+ 298HOH OW 914 1.703 2.427 0.101
+ 298HOH HW1 915 1.621 2.427 0.158
+ 298HOH HW2 916 1.703 2.508 0.043
+ 299HOH OW 917 1.849 1.323 0.787
+ 299HOH HW1 918 1.768 1.323 0.844
+ 299HOH HW2 919 1.849 1.242 0.729
+ 300HOH OW 920 0.120 0.422 0.678
+ 300HOH HW1 921 0.120 0.504 0.621
+ 300HOH HW2 922 0.120 0.341 0.621
+ 301HOH OW 923 1.308 2.276 2.533
+ 301HOH HW1 924 1.390 2.276 2.591
+ 301HOH HW2 925 1.227 2.276 2.591
+ 302HOH OW 926 1.689 2.410 2.315
+ 302HOH HW1 927 1.770 2.410 2.373
+ 302HOH HW2 928 1.689 2.492 2.258
+ 303HOH OW 929 0.751 1.662 2.153
+ 303HOH HW1 930 0.832 1.662 2.211
+ 303HOH HW2 931 0.751 1.580 2.095
+ 304HOH OW 932 1.481 2.484 2.474
+ 304HOH HW1 933 1.399 2.484 2.532
+ 304HOH HW2 934 1.481 2.566 2.417
+ 305HOH OW 935 1.404 1.781 2.316
+ 305HOH HW1 936 1.322 1.781 2.374
+ 305HOH HW2 937 1.404 1.699 2.258
+ 306HOH OW 938 1.396 2.028 2.427
+ 306HOH HW1 939 1.396 2.109 2.369
+ 306HOH HW2 940 1.396 1.946 2.369
+ 307HOH OW 941 0.597 2.150 0.144
+ 307HOH HW1 942 0.678 2.150 0.202
+ 307HOH HW2 943 0.515 2.150 0.202
+ 308HOH OW 944 1.491 2.621 1.986
+ 308HOH HW1 945 1.572 2.621 2.044
+ 308HOH HW2 946 1.491 2.703 1.929
+ 309HOH OW 947 0.893 0.405 2.553
+ 309HOH HW1 948 0.975 0.405 2.610
+ 309HOH HW2 949 0.893 0.323 2.495
+ 310HOH OW 950 2.481 1.758 2.267
+ 310HOH HW1 951 2.399 1.758 2.324
+ 310HOH HW2 952 2.481 1.840 2.209
+ 311HOH OW 953 1.124 2.174 1.611
+ 311HOH HW1 954 1.042 2.174 1.669
+ 311HOH HW2 955 1.124 2.092 1.553
+ 312HOH OW 956 1.794 2.635 2.468
+ 312HOH HW1 957 1.794 2.717 2.410
+ 312HOH HW2 958 1.794 2.554 2.410
+ 313HOH OW 959 1.665 2.572 1.696
+ 313HOH HW1 960 1.747 2.572 1.754
+ 313HOH HW2 961 1.584 2.572 1.754
+ 314HOH OW 962 0.052 2.665 2.355
+ 314HOH HW1 963 0.134 2.665 2.413
+ 314HOH HW2 964 0.052 2.746 2.297
+ 315HOH OW 965 0.903 2.601 0.333
+ 315HOH HW1 966 0.985 2.601 0.391
+ 315HOH HW2 967 0.903 2.519 0.275
+ 316HOH OW 968 0.630 1.798 2.540
+ 316HOH HW1 969 0.548 1.798 2.598
+ 316HOH HW2 970 0.630 1.880 2.482
+ 317HOH OW 971 1.020 0.440 2.264
+ 317HOH HW1 972 0.938 0.440 2.322
+ 317HOH HW2 973 1.020 0.358 2.207
+ 318HOH OW 974 0.559 2.280 0.491
+ 318HOH HW1 975 0.559 2.362 0.433
+ 318HOH HW2 976 0.559 2.199 0.433
+ 319HOH OW 977 0.205 2.392 0.284
+ 319HOH HW1 978 0.287 2.392 0.342
+ 319HOH HW2 979 0.124 2.392 0.342
+ 320HOH OW 980 0.202 2.175 2.291
+ 320HOH HW1 981 0.284 2.175 2.349
+ 320HOH HW2 982 0.202 2.257 2.234
+ 321HOH OW 983 1.618 0.318 2.234
+ 321HOH HW1 984 1.700 0.318 2.291
+ 321HOH HW2 985 1.618 0.237 2.176
+ 322HOH OW 986 0.939 2.256 2.012
+ 322HOH HW1 987 0.858 2.256 2.070
+ 322HOH HW2 988 0.939 2.338 1.954
+ 323HOH OW 989 1.998 2.006 2.097
+ 323HOH HW1 990 1.916 2.006 2.155
+ 323HOH HW2 991 1.998 1.925 2.039
+ 324HOH OW 992 1.370 0.240 2.084
+ 324HOH HW1 993 1.370 0.322 2.026
+ 324HOH HW2 994 1.370 0.158 2.026
+ 325HOH OW 995 1.060 2.296 2.390
+ 325HOH HW1 996 1.142 2.296 2.447
+ 325HOH HW2 997 0.979 2.296 2.447
+ 326HOH OW 998 1.878 0.900 0.243
+ 326HOH HW1 999 1.960 0.900 0.301
+ 326HOH HW2 1000 1.878 0.981 0.185
+ 327HOH OW 1001 1.504 2.181 0.439
+ 327HOH HW1 1002 1.586 2.181 0.497
+ 327HOH HW2 1003 1.504 2.100 0.381
+ 328HOH OW 1004 2.553 0.326 2.639
+ 328HOH HW1 1005 2.472 0.326 2.696
+ 328HOH HW2 1006 2.553 0.407 2.581
+ 329HOH OW 1007 0.956 0.220 0.155
+ 329HOH HW1 1008 0.874 0.220 0.213
+ 329HOH HW2 1009 0.956 0.138 0.097
+ 330HOH OW 1010 0.650 0.106 2.198
+ 330HOH HW1 1011 0.650 0.187 2.140
+ 330HOH HW2 1012 0.650 0.024 2.140
+ 331HOH OW 1013 1.526 0.866 0.622
+ 331HOH HW1 1014 1.608 0.866 0.680
+ 331HOH HW2 1015 1.444 0.866 0.680
+ 332HOH OW 1016 1.255 0.670 0.861
+ 332HOH HW1 1017 1.337 0.670 0.919
+ 332HOH HW2 1018 1.255 0.751 0.803
+ 333HOH OW 1019 2.549 1.594 0.747
+ 333HOH HW1 1020 2.631 1.594 0.805
+ 333HOH HW2 1021 2.549 1.512 0.690
+ 334HOH OW 1022 2.006 0.817 1.323
+ 334HOH HW1 1023 1.924 0.817 1.381
+ 334HOH HW2 1024 2.006 0.899 1.265
+ 335HOH OW 1025 2.437 0.913 1.497
+ 335HOH HW1 1026 2.355 0.913 1.555
+ 335HOH HW2 1027 2.437 0.831 1.439
+ 336HOH OW 1028 2.442 0.853 1.182
+ 336HOH HW1 1029 2.442 0.934 1.124
+ 336HOH HW2 1030 2.442 0.771 1.124
+ 337HOH OW 1031 2.454 0.278 1.106
+ 337HOH HW1 1032 2.536 0.278 1.164
+ 337HOH HW2 1033 2.373 0.278 1.164
+ 338HOH OW 1034 0.046 0.741 1.793
+ 338HOH HW1 1035 0.128 0.741 1.851
+ 338HOH HW2 1036 0.046 0.822 1.736
+ 339HOH OW 1037 2.008 1.277 0.222
+ 339HOH HW1 1038 2.090 1.277 0.280
+ 339HOH HW2 1039 2.008 1.195 0.164
+ 340HOH OW 1040 1.924 0.562 1.294
+ 340HOH HW1 1041 1.842 0.562 1.352
+ 340HOH HW2 1042 1.924 0.644 1.236
+ 341HOH OW 1043 1.667 0.735 0.170
+ 341HOH HW1 1044 1.585 0.735 0.228
+ 341HOH HW2 1045 1.667 0.654 0.112
+ 342HOH OW 1046 2.606 0.609 1.530
+ 342HOH HW1 1047 2.606 0.691 1.473
+ 342HOH HW2 1048 2.606 0.527 1.473
+ 343HOH OW 1049 2.533 0.801 0.536
+ 343HOH HW1 1050 2.615 0.801 0.594
+ 343HOH HW2 1051 2.452 0.801 0.594
+ 344HOH OW 1052 0.104 2.337 1.425
+ 344HOH HW1 1053 0.186 2.337 1.483
+ 344HOH HW2 1054 0.104 2.419 1.368
+ 345HOH OW 1055 1.497 1.200 2.095
+ 345HOH HW1 1056 1.578 1.200 2.153
+ 345HOH HW2 1057 1.497 1.118 2.038
+ 346HOH OW 1058 1.881 2.461 0.932
+ 346HOH HW1 1059 1.800 2.461 0.989
+ 346HOH HW2 1060 1.881 2.543 0.874
+ 347HOH OW 1061 1.731 0.800 0.457
+ 347HOH HW1 1062 1.649 0.800 0.515
+ 347HOH HW2 1063 1.731 0.718 0.399
+ 348HOH OW 1064 0.612 0.437 1.838
+ 348HOH HW1 1065 0.612 0.519 1.781
+ 348HOH HW2 1066 0.612 0.355 1.781
+ 349HOH OW 1067 2.580 0.634 2.046
+ 349HOH HW1 1068 2.662 0.634 2.104
+ 349HOH HW2 1069 2.498 0.634 2.104
+ 350HOH OW 1070 1.099 0.816 2.150
+ 350HOH HW1 1071 1.181 0.816 2.208
+ 350HOH HW2 1072 1.099 0.898 2.093
+ 351HOH OW 1073 0.600 0.927 1.374
+ 351HOH HW1 1074 0.681 0.927 1.431
+ 351HOH HW2 1075 0.600 0.845 1.316
+ 352HOH OW 1076 1.955 1.211 1.441
+ 352HOH HW1 1077 1.873 1.211 1.499
+ 352HOH HW2 1078 1.955 1.293 1.383
+ 353HOH OW 1079 2.399 1.760 1.836
+ 353HOH HW1 1080 2.317 1.760 1.893
+ 353HOH HW2 1081 2.399 1.679 1.778
+ 354HOH OW 1082 0.237 2.623 1.186
+ 354HOH HW1 1083 0.237 2.704 1.128
+ 354HOH HW2 1084 0.237 2.541 1.128
+ 355HOH OW 1085 0.125 0.431 0.264
+ 355HOH HW1 1086 0.207 0.431 0.321
+ 355HOH HW2 1087 0.043 0.431 0.321
+ 356HOH OW 1088 2.580 2.402 0.643
+ 356HOH HW1 1089 2.661 2.402 0.700
+ 356HOH HW2 1090 2.580 2.483 0.585
+ 357HOH OW 1091 2.063 1.292 0.545
+ 357HOH HW1 1092 2.144 1.292 0.603
+ 357HOH HW2 1093 2.063 1.211 0.488
+ 358HOH OW 1094 2.603 1.205 1.633
+ 358HOH HW1 1095 2.521 1.205 1.690
+ 358HOH HW2 1096 2.603 1.287 1.575
+ 359HOH OW 1097 0.235 1.536 0.624
+ 359HOH HW1 1098 0.153 1.536 0.682
+ 359HOH HW2 1099 0.235 1.454 0.566
+ 360HOH OW 1100 2.224 1.992 0.210
+ 360HOH HW1 1101 2.224 2.073 0.152
+ 360HOH HW2 1102 2.224 1.910 0.152
+ 361HOH OW 1103 2.124 0.171 0.930
+ 361HOH HW1 1104 2.206 0.171 0.988
+ 361HOH HW2 1105 2.043 0.171 0.988
+ 362HOH OW 1106 2.369 0.605 1.252
+ 362HOH HW1 1107 2.450 0.605 1.310
+ 362HOH HW2 1108 2.369 0.687 1.195
+ 363HOH OW 1109 2.599 0.199 2.050
+ 363HOH HW1 1110 2.681 0.199 2.108
+ 363HOH HW2 1111 2.599 0.117 1.993
+ 364HOH OW 1112 2.309 2.452 1.685
+ 364HOH HW1 1113 2.227 2.452 1.743
+ 364HOH HW2 1114 2.309 2.533 1.628
+ 365HOH OW 1115 0.147 1.184 1.202
+ 365HOH HW1 1116 0.065 1.184 1.259
+ 365HOH HW2 1117 0.147 1.102 1.144
+ 366HOH OW 1118 1.729 1.073 0.763
+ 366HOH HW1 1119 1.729 1.155 0.705
+ 366HOH HW2 1120 1.729 0.991 0.705
+ 367HOH OW 1121 1.879 2.647 0.682
+ 367HOH HW1 1122 1.960 2.647 0.740
+ 367HOH HW2 1123 1.797 2.647 0.740
+ 368HOH OW 1124 0.518 2.637 0.669
+ 368HOH HW1 1125 0.599 2.637 0.727
+ 368HOH HW2 1126 0.518 2.719 0.611
+ 369HOH OW 1127 2.363 2.411 1.086
+ 369HOH HW1 1128 2.445 2.411 1.144
+ 369HOH HW2 1129 2.363 2.329 1.028
+ 370HOH OW 1130 0.089 0.700 0.793
+ 370HOH HW1 1131 0.008 0.700 0.850
+ 370HOH HW2 1132 0.089 0.782 0.735
+ 371HOH OW 1133 0.583 0.244 1.484
+ 371HOH HW1 1134 0.502 0.244 1.542
+ 371HOH HW2 1135 0.583 0.163 1.426
+ 372HOH OW 1136 1.305 0.437 0.075
+ 372HOH HW1 1137 1.305 0.518 0.017
+ 372HOH HW2 1138 1.305 0.355 0.017
+ 373HOH OW 1139 2.487 0.257 1.815
+ 373HOH HW1 1140 2.569 0.257 1.872
+ 373HOH HW2 1141 2.405 0.257 1.872
+ 374HOH OW 1142 0.915 0.519 2.012
+ 374HOH HW1 1143 0.996 0.519 2.069
+ 374HOH HW2 1144 0.915 0.600 1.954
+ 375HOH OW 1145 2.186 0.278 1.174
+ 375HOH HW1 1146 2.267 0.278 1.231
+ 375HOH HW2 1147 2.186 0.196 1.116
+ 376HOH OW 1148 2.281 0.709 1.710
+ 376HOH HW1 1149 2.199 0.709 1.768
+ 376HOH HW2 1150 2.281 0.791 1.653
+ 377HOH OW 1151 0.444 1.973 1.617
+ 377HOH HW1 1152 0.363 1.973 1.675
+ 377HOH HW2 1153 0.444 1.891 1.560
+ 378HOH OW 1154 2.203 1.686 2.016
+ 378HOH HW1 1155 2.203 1.768 1.958
+ 378HOH HW2 1156 2.203 1.605 1.958
+ 379HOH OW 1157 2.516 1.362 1.868
+ 379HOH HW1 1158 2.598 1.362 1.926
+ 379HOH HW2 1159 2.434 1.362 1.926
+ 380HOH OW 1160 0.323 0.488 2.237
+ 380HOH HW1 1161 0.405 0.488 2.295
+ 380HOH HW2 1162 0.323 0.569 2.179
+ 381HOH OW 1163 1.265 0.841 1.258
+ 381HOH HW1 1164 1.346 0.841 1.316
+ 381HOH HW2 1165 1.265 0.759 1.200
+ 382HOH OW 1166 2.282 1.291 1.229
+ 382HOH HW1 1167 2.200 1.291 1.286
+ 382HOH HW2 1168 2.282 1.373 1.171
+ 383HOH OW 1169 0.330 0.976 0.932
+ 383HOH HW1 1170 0.248 0.976 0.990
+ 383HOH HW2 1171 0.330 0.894 0.874
+ 384HOH OW 1172 0.214 0.939 1.883
+ 384HOH HW1 1173 0.214 1.020 1.825
+ 384HOH HW2 1174 0.214 0.857 1.825
+ 385HOH OW 1175 0.643 0.426 0.376
+ 385HOH HW1 1176 0.725 0.426 0.434
+ 385HOH HW2 1177 0.561 0.426 0.434
+ 386HOH OW 1178 2.092 0.410 0.794
+ 386HOH HW1 1179 2.174 0.410 0.852
+ 386HOH HW2 1180 2.092 0.492 0.736
+ 387HOH OW 1181 0.615 1.079 0.609
+ 387HOH HW1 1182 0.696 1.079 0.667
+ 387HOH HW2 1183 0.615 0.997 0.551
+ 388HOH OW 1184 1.648 1.696 0.123
+ 388HOH HW1 1185 1.566 1.696 0.181
+ 388HOH HW2 1186 1.648 1.777 0.065
+ 389HOH OW 1187 2.249 0.850 0.921
+ 389HOH HW1 1188 2.168 0.850 0.978
+ 389HOH HW2 1189 2.249 0.768 0.863
+ 390HOH OW 1190 2.474 1.160 0.781
+ 390HOH HW1 1191 2.474 1.242 0.724
+ 390HOH HW2 1192 2.474 1.078 0.724
+ 391HOH OW 1193 1.784 2.593 1.230
+ 391HOH HW1 1194 1.866 2.593 1.288
+ 391HOH HW2 1195 1.703 2.593 1.288
+ 392HOH OW 1196 2.477 0.914 0.149
+ 392HOH HW1 1197 2.559 0.914 0.207
+ 392HOH HW2 1198 2.477 0.996 0.091
+ 393HOH OW 1199 2.122 0.643 0.647
+ 393HOH HW1 1200 2.204 0.643 0.705
+ 393HOH HW2 1201 2.122 0.561 0.590
+ 394HOH OW 1202 0.468 1.792 2.153
+ 394HOH HW1 1203 0.387 1.792 2.211
+ 394HOH HW2 1204 0.468 1.874 2.095
+ 395HOH OW 1205 2.341 2.640 0.827
+ 395HOH HW1 1206 2.260 2.640 0.885
+ 395HOH HW2 1207 2.341 2.558 0.770
+ 396HOH OW 1208 1.539 0.410 1.272
+ 396HOH HW1 1209 1.539 0.492 1.214
+ 396HOH HW2 1210 1.539 0.328 1.214
+ 397HOH OW 1211 0.217 0.757 1.468
+ 397HOH HW1 1212 0.298 0.757 1.525
+ 397HOH HW2 1213 0.135 0.757 1.525
+ 398HOH OW 1214 0.162 1.905 0.864
+ 398HOH HW1 1215 0.243 1.905 0.921
+ 398HOH HW2 1216 0.162 1.987 0.806
+ 399HOH OW 1217 1.139 1.892 2.134
+ 399HOH HW1 1218 1.221 1.892 2.191
+ 399HOH HW2 1219 1.139 1.810 2.076
+ 400HOH OW 1220 2.582 1.474 1.201
+ 400HOH HW1 1221 2.500 1.474 1.259
+ 400HOH HW2 1222 2.582 1.555 1.143
+ 401HOH OW 1223 2.485 0.263 0.673
+ 401HOH HW1 1224 2.403 0.263 0.730
+ 401HOH HW2 1225 2.485 0.181 0.615
+ 402HOH OW 1226 2.006 1.601 1.654
+ 402HOH HW1 1227 2.006 1.682 1.596
+ 402HOH HW2 1228 2.006 1.519 1.596
+ 403HOH OW 1229 0.584 1.535 1.741
+ 403HOH HW1 1230 0.665 1.535 1.799
+ 403HOH HW2 1231 0.502 1.535 1.799
+ 404HOH OW 1232 2.556 0.433 0.886
+ 404HOH HW1 1233 2.638 0.433 0.944
+ 404HOH HW2 1234 2.556 0.515 0.828
+ 405HOH OW 1235 2.197 0.675 1.454
+ 405HOH HW1 1236 2.279 0.675 1.512
+ 405HOH HW2 1237 2.197 0.594 1.397
+ 406HOH OW 1238 0.512 1.179 0.167
+ 406HOH HW1 1239 0.430 1.179 0.225
+ 406HOH HW2 1240 0.512 1.261 0.109
+ 407HOH OW 1241 1.846 1.760 1.201
+ 407HOH HW1 1242 1.764 1.760 1.259
+ 407HOH HW2 1243 1.846 1.679 1.143
+ 408HOH OW 1244 2.568 1.245 1.018
+ 408HOH HW1 1245 2.568 1.326 0.960
+ 408HOH HW2 1246 2.568 1.163 0.960
+ 409HOH OW 1247 2.476 0.967 2.472
+ 409HOH HW1 1248 2.558 0.967 2.530
+ 409HOH HW2 1249 2.395 0.967 2.530
+ 410HOH OW 1250 1.766 1.882 0.280
+ 410HOH HW1 1251 1.848 1.882 0.338
+ 410HOH HW2 1252 1.766 1.964 0.223
+ 411HOH OW 1253 2.307 1.437 2.031
+ 411HOH HW1 1254 2.389 1.437 2.088
+ 411HOH HW2 1255 2.307 1.355 1.973
+ 412HOH OW 1256 2.363 0.152 1.517
+ 412HOH HW1 1257 2.281 0.152 1.575
+ 412HOH HW2 1258 2.363 0.233 1.459
+ 413HOH OW 1259 0.896 1.945 0.535
+ 413HOH HW1 1260 0.814 1.945 0.593
+ 413HOH HW2 1261 0.896 1.863 0.477
+ 414HOH OW 1262 0.150 1.265 0.429
+ 414HOH HW1 1263 0.150 1.347 0.371
+ 414HOH HW2 1264 0.150 1.184 0.371
+ 415HOH OW 1265 1.661 0.646 1.219
+ 415HOH HW1 1266 1.742 0.646 1.276
+ 415HOH HW2 1267 1.579 0.646 1.276
+ 416HOH OW 1268 2.584 0.313 1.559
+ 416HOH HW1 1269 2.666 0.313 1.617
+ 416HOH HW2 1270 2.584 0.395 1.501
+ 417HOH OW 1271 2.337 0.956 0.442
+ 417HOH HW1 1272 2.418 0.956 0.500
+ 417HOH HW2 1273 2.337 0.874 0.385
+ 418HOH OW 1274 1.893 0.267 0.526
+ 418HOH HW1 1275 1.812 0.267 0.584
+ 418HOH HW2 1276 1.893 0.349 0.469
+ 419HOH OW 1277 2.028 0.915 1.059
+ 419HOH HW1 1278 1.946 0.915 1.117
+ 419HOH HW2 1279 2.028 0.833 1.001
+ 420HOH OW 1280 2.252 1.821 1.427
+ 420HOH HW1 1281 2.252 1.903 1.370
+ 420HOH HW2 1282 2.252 1.740 1.370
+ 421HOH OW 1283 1.907 1.994 2.557
+ 421HOH HW1 1284 1.988 1.994 2.615
+ 421HOH HW2 1285 1.825 1.994 2.615
+ 422HOH OW 1286 0.143 1.252 0.698
+ 422HOH HW1 1287 0.225 1.252 0.756
+ 422HOH HW2 1288 0.143 1.333 0.641
+ 423HOH OW 1289 1.896 0.689 0.962
+ 423HOH HW1 1290 1.978 0.689 1.019
+ 423HOH HW2 1291 1.896 0.607 0.904
+ 424HOH OW 1292 1.783 0.276 1.211
+ 424HOH HW1 1293 1.701 0.276 1.268
+ 424HOH HW2 1294 1.783 0.358 1.153
+ 425HOH OW 1295 2.332 0.701 0.275
+ 425HOH HW1 1296 2.250 0.701 0.332
+ 425HOH HW2 1297 2.332 0.619 0.217
+ 426HOH OW 1298 0.815 0.196 0.739
+ 426HOH HW1 1299 0.815 0.277 0.681
+ 426HOH HW2 1300 0.815 0.114 0.681
+ 427HOH OW 1301 2.607 2.150 0.209
+ 427HOH HW1 1302 2.689 2.150 0.267
+ 427HOH HW2 1303 2.525 2.150 0.267
+ 428HOH OW 1304 2.122 0.512 1.832
+ 428HOH HW1 1305 2.204 0.512 1.890
+ 428HOH HW2 1306 2.122 0.594 1.774
+ 429HOH OW 1307 2.182 1.394 2.478
+ 429HOH HW1 1308 2.264 1.394 2.536
+ 429HOH HW2 1309 2.182 1.312 2.421
+ 430HOH OW 1310 2.221 1.419 0.305
+ 430HOH HW1 1311 2.140 1.419 0.363
+ 430HOH HW2 1312 2.221 1.501 0.247
+ 431HOH OW 1313 0.368 1.128 2.365
+ 431HOH HW1 1314 0.286 1.128 2.423
+ 431HOH HW2 1315 0.368 1.046 2.308
+ 432HOH OW 1316 2.144 0.583 2.502
+ 432HOH HW1 1317 2.144 0.664 2.444
+ 432HOH HW2 1318 2.144 0.501 2.444
+ 433HOH OW 1319 0.277 0.801 2.360
+ 433HOH HW1 1320 0.359 0.801 2.418
+ 433HOH HW2 1321 0.195 0.801 2.418
+ 434HOH OW 1322 2.316 2.510 0.147
+ 434HOH HW1 1323 2.397 2.510 0.205
+ 434HOH HW2 1324 2.316 2.591 0.089
+ 435HOH OW 1325 0.389 1.938 2.514
+ 435HOH HW1 1326 0.471 1.938 2.572
+ 435HOH HW2 1327 0.389 1.857 2.456
+ 436HOH OW 1328 2.004 1.979 0.562
+ 436HOH HW1 1329 1.923 1.979 0.620
+ 436HOH HW2 1330 2.004 2.061 0.504
+ 437HOH OW 1331 2.265 0.806 2.397
+ 437HOH HW1 1332 2.183 0.806 2.455
+ 437HOH HW2 1333 2.265 0.725 2.340
+ 438HOH OW 1334 0.257 0.554 0.489
+ 438HOH HW1 1335 0.257 0.636 0.432
+ 438HOH HW2 1336 0.257 0.473 0.432
+ 439HOH OW 1337 2.472 2.440 1.904
+ 439HOH HW1 1338 2.554 2.440 1.961
+ 439HOH HW2 1339 2.391 2.440 1.961
+ 440HOH OW 1340 2.465 1.930 0.304
+ 440HOH HW1 1341 2.547 1.930 0.362
+ 440HOH HW2 1342 2.465 2.011 0.246
+ 441HOH OW 1343 2.569 1.608 1.990
+ 441HOH HW1 1344 2.651 1.608 2.048
+ 441HOH HW2 1345 2.569 1.526 1.932
+ 442HOH OW 1346 1.821 0.649 2.277
+ 442HOH HW1 1347 1.740 0.649 2.334
+ 442HOH HW2 1348 1.821 0.731 2.219
+ 443HOH OW 1349 2.064 0.717 2.144
+ 443HOH HW1 1350 1.982 0.717 2.201
+ 443HOH HW2 1351 2.064 0.636 2.086
+ 444HOH OW 1352 1.821 0.844 2.475
+ 444HOH HW1 1353 1.821 0.926 2.417
+ 444HOH HW2 1354 1.821 0.762 2.417
+ 445HOH OW 1355 2.277 1.628 2.587
+ 445HOH HW1 1356 2.359 1.628 2.644
+ 445HOH HW2 1357 2.195 1.628 2.644
+ 446HOH OW 1358 2.452 0.531 0.563
+ 446HOH HW1 1359 2.534 0.531 0.621
+ 446HOH HW2 1360 2.452 0.613 0.505
+ 447HOH OW 1361 0.269 1.680 2.506
+ 447HOH HW1 1362 0.351 1.680 2.564
+ 447HOH HW2 1363 0.269 1.598 2.448
+ 448HOH OW 1364 2.059 0.986 2.420
+ 448HOH HW1 1365 1.977 0.986 2.477
+ 448HOH HW2 1366 2.059 1.068 2.362
+ 449HOH OW 1367 2.409 1.365 1.481
+ 449HOH HW1 1368 2.327 1.365 1.539
+ 449HOH HW2 1369 2.409 1.283 1.424
+ 450HOH OW 1370 2.340 0.775 2.132
+ 450HOH HW1 1371 2.340 0.856 2.075
+ 450HOH HW2 1372 2.340 0.693 2.075
+ 451HOH OW 1373 0.091 0.826 2.553
+ 451HOH HW1 1374 0.173 0.826 2.611
+ 451HOH HW2 1375 0.009 0.826 2.611
+ 452HOH OW 1376 2.141 0.538 1.116
+ 452HOH HW1 1377 2.222 0.538 1.174
+ 452HOH HW2 1378 2.141 0.620 1.058
+ 453HOH OW 1379 0.559 1.246 0.820
+ 453HOH HW1 1380 0.640 1.246 0.878
+ 453HOH HW2 1381 0.559 1.164 0.762
+ 454HOH OW 1382 0.653 0.662 1.376
+ 454HOH HW1 1383 0.572 0.662 1.433
+ 454HOH HW2 1384 0.653 0.744 1.318
+ 455HOH OW 1385 2.671 1.470 2.627
+ 455HOH HW1 1386 2.590 1.470 2.685
+ 455HOH HW2 1387 2.671 1.389 2.569
+ 456HOH OW 1388 0.080 1.030 1.434
+ 456HOH HW1 1389 0.080 1.111 1.376
+ 456HOH HW2 1390 0.080 0.948 1.376
+ 457HOH OW 1391 2.251 1.475 1.686
+ 457HOH HW1 1392 2.333 1.475 1.744
+ 457HOH HW2 1393 2.170 1.475 1.744
+ 458HOH OW 1394 0.387 1.704 1.825
+ 458HOH HW1 1395 0.469 1.704 1.882
+ 458HOH HW2 1396 0.387 1.786 1.767
+ 459HOH OW 1397 2.405 0.445 2.163
+ 459HOH HW1 1398 2.487 0.445 2.221
+ 459HOH HW2 1399 2.405 0.363 2.105
+ 460HOH OW 1400 1.436 0.695 1.660
+ 460HOH HW1 1401 1.354 0.695 1.717
+ 460HOH HW2 1402 1.436 0.777 1.602
+ 461HOH OW 1403 0.403 1.508 2.067
+ 461HOH HW1 1404 0.321 1.508 2.125
+ 461HOH HW2 1405 0.403 1.426 2.010
+ 462HOH OW 1406 2.029 0.993 2.069
+ 462HOH HW1 1407 2.029 1.074 2.011
+ 462HOH HW2 1408 2.029 0.911 2.011
+ 463HOH OW 1409 1.753 0.291 1.507
+ 463HOH HW1 1410 1.835 0.291 1.564
+ 463HOH HW2 1411 1.671 0.291 1.564
+ 464HOH OW 1412 0.629 0.435 2.473
+ 464HOH HW1 1413 0.711 0.435 2.531
+ 464HOH HW2 1414 0.629 0.516 2.416
+ 465HOH OW 1415 0.107 1.510 2.354
+ 465HOH HW1 1416 0.189 1.510 2.411
+ 465HOH HW2 1417 0.107 1.429 2.296
+ 466HOH OW 1418 0.251 1.325 2.204
+ 466HOH HW1 1419 0.169 1.325 2.262
+ 466HOH HW2 1420 0.251 1.406 2.146
+ 467HOH OW 1421 0.491 0.908 0.109
+ 467HOH HW1 1422 0.409 0.908 0.167
+ 467HOH HW2 1423 0.491 0.827 0.051
+ 468HOH OW 1424 0.423 0.589 1.538
+ 468HOH HW1 1425 0.423 0.671 1.480
+ 468HOH HW2 1426 0.423 0.507 1.480
+ 469HOH OW 1427 1.501 0.924 2.104
+ 469HOH HW1 1428 1.582 0.924 2.162
+ 469HOH HW2 1429 1.419 0.924 2.162
+ 470HOH OW 1430 2.035 1.778 2.244
+ 470HOH HW1 1431 2.117 1.778 2.302
+ 470HOH HW2 1432 2.035 1.860 2.186
+ 471HOH OW 1433 0.220 0.519 1.810
+ 471HOH HW1 1434 0.302 0.519 1.867
+ 471HOH HW2 1435 0.220 0.437 1.752
+ 472HOH OW 1436 0.448 0.386 0.614
+ 472HOH HW1 1437 0.366 0.386 0.672
+ 472HOH HW2 1438 0.448 0.468 0.557
+ 473HOH OW 1439 2.260 1.140 2.240
+ 473HOH HW1 1440 2.178 1.140 2.298
+ 473HOH HW2 1441 2.260 1.058 2.182
+ 474HOH OW 1442 1.925 2.598 0.133
+ 474HOH HW1 1443 1.925 2.680 0.076
+ 474HOH HW2 1444 1.925 2.517 0.076
+ 475HOH OW 1445 2.470 1.628 1.416
+ 475HOH HW1 1446 2.552 1.628 1.473
+ 475HOH HW2 1447 2.389 1.628 1.473
+ 476HOH OW 1448 2.274 1.613 0.493
+ 476HOH HW1 1449 2.356 1.613 0.551
+ 476HOH HW2 1450 2.274 1.695 0.436
+ 477HOH OW 1451 2.044 0.118 1.784
+ 477HOH HW1 1452 2.126 0.118 1.842
+ 477HOH HW2 1453 2.044 0.036 1.726
+ 478HOH OW 1454 2.007 2.404 1.425
+ 478HOH HW1 1455 1.925 2.404 1.483
+ 478HOH HW2 1456 2.007 2.486 1.368
+ 479HOH OW 1457 1.679 0.333 0.765
+ 479HOH HW1 1458 1.597 0.333 0.822
+ 479HOH HW2 1459 1.679 0.251 0.707
+ 480HOH OW 1460 1.855 0.415 0.961
+ 480HOH HW1 1461 1.855 0.496 0.903
+ 480HOH HW2 1462 1.855 0.333 0.903
+ 481HOH OW 1463 2.086 2.462 0.314
+ 481HOH HW1 1464 2.168 2.462 0.372
+ 481HOH HW2 1465 2.005 2.462 0.372
+ 482HOH OW 1466 2.225 0.072 1.987
+ 482HOH HW1 1467 2.306 0.072 2.045
+ 482HOH HW2 1468 2.225 0.154 1.930
+ 483HOH OW 1469 2.167 0.291 0.552
+ 483HOH HW1 1470 2.249 0.291 0.610
+ 483HOH HW2 1471 2.167 0.209 0.494
+ 484HOH OW 1472 2.253 1.094 1.690
+ 484HOH HW1 1473 2.172 1.094 1.748
+ 484HOH HW2 1474 2.253 1.175 1.632
+ 485HOH OW 1475 1.698 1.916 1.405
+ 485HOH HW1 1476 1.616 1.916 1.463
+ 485HOH HW2 1477 1.698 1.835 1.348
+ 486HOH OW 1478 0.198 2.638 1.476
+ 486HOH HW1 1479 0.198 2.720 1.418
+ 486HOH HW2 1480 0.198 2.557 1.418
+ 487HOH OW 1481 0.172 1.947 2.082
+ 487HOH HW1 1482 0.254 1.947 2.140
+ 487HOH HW2 1483 0.091 1.947 2.140
+ 488HOH OW 1484 1.813 2.044 0.766
+ 488HOH HW1 1485 1.895 2.044 0.824
+ 488HOH HW2 1486 1.813 2.125 0.708
+ 489HOH OW 1487 2.044 2.442 0.606
+ 489HOH HW1 1488 2.126 2.442 0.664
+ 489HOH HW2 1489 2.044 2.360 0.548
+ 490HOH OW 1490 2.342 2.211 1.382
+ 490HOH HW1 1491 2.260 2.211 1.440
+ 490HOH HW2 1492 2.342 2.293 1.325
+ 491HOH OW 1493 2.305 2.397 0.705
+ 491HOH HW1 1494 2.223 2.397 0.762
+ 491HOH HW2 1495 2.305 2.315 0.647
+ 492HOH OW 1496 0.334 2.408 2.235
+ 492HOH HW1 1497 0.334 2.490 2.177
+ 492HOH HW2 1498 0.334 2.326 2.177
+ 493HOH OW 1499 2.583 0.424 1.304
+ 493HOH HW1 1500 2.664 0.424 1.361
+ 493HOH HW2 1501 2.501 0.424 1.361
+ 494HOH OW 1502 2.425 2.250 0.402
+ 494HOH HW1 1503 2.507 2.250 0.459
+ 494HOH HW2 1504 2.425 2.332 0.344
+ 495HOH OW 1505 2.533 1.690 0.488
+ 495HOH HW1 1506 2.615 1.690 0.546
+ 495HOH HW2 1507 2.533 1.608 0.431
+ 496HOH OW 1508 2.559 2.208 2.409
+ 496HOH HW1 1509 2.478 2.208 2.467
+ 496HOH HW2 1510 2.559 2.289 2.351
+ 497HOH OW 1511 2.191 1.855 0.968
+ 497HOH HW1 1512 2.110 1.855 1.026
+ 497HOH HW2 1513 2.191 1.774 0.911
+ 498HOH OW 1514 2.196 2.205 1.146
+ 498HOH HW1 1515 2.196 2.287 1.088
+ 498HOH HW2 1516 2.196 2.124 1.088
+ 499HOH OW 1517 2.339 2.024 1.813
+ 499HOH HW1 1518 2.420 2.024 1.871
+ 499HOH HW2 1519 2.257 2.024 1.871
+ 500HOH OW 1520 1.998 2.241 0.820
+ 500HOH HW1 1521 2.079 2.241 0.877
+ 500HOH HW2 1522 1.998 2.323 0.762
+ 501HOH OW 1523 2.411 1.877 1.138
+ 501HOH HW1 1524 2.493 1.877 1.195
+ 501HOH HW2 1525 2.411 1.796 1.080
+ 502HOH OW 1526 1.757 2.353 1.835
+ 502HOH HW1 1527 1.675 2.353 1.893
+ 502HOH HW2 1528 1.757 2.434 1.778
+ 503HOH OW 1529 1.865 1.189 1.876
+ 503HOH HW1 1530 1.783 1.189 1.933
+ 503HOH HW2 1531 1.865 1.108 1.818
+ 504HOH OW 1532 1.233 0.501 1.595
+ 504HOH HW1 1533 1.233 0.583 1.537
+ 504HOH HW2 1534 1.233 0.420 1.537
+ 505HOH OW 1535 0.173 1.685 2.148
+ 505HOH HW1 1536 0.255 1.685 2.206
+ 505HOH HW2 1537 0.091 1.685 2.206
+ 506HOH OW 1538 0.743 2.450 1.782
+ 506HOH HW1 1539 0.825 2.450 1.840
+ 506HOH HW2 1540 0.743 2.532 1.724
+ 507HOH OW 1541 0.531 2.151 2.078
+ 507HOH HW1 1542 0.612 2.151 2.136
+ 507HOH HW2 1543 0.531 2.070 2.020
+ 508HOH OW 1544 2.540 2.656 1.262
+ 508HOH HW1 1545 2.458 2.656 1.320
+ 508HOH HW2 1546 2.540 2.738 1.204
+ 509HOH OW 1547 1.616 2.424 0.369
+ 509HOH HW1 1548 1.534 2.424 0.426
+ 509HOH HW2 1549 1.616 2.343 0.311
+ 510HOH OW 1550 2.558 2.608 0.237
+ 510HOH HW1 1551 2.558 2.690 0.179
+ 510HOH HW2 1552 2.558 2.527 0.179
+ 511HOH OW 1553 1.653 0.509 1.643
+ 511HOH HW1 1554 1.735 0.509 1.701
+ 511HOH HW2 1555 1.571 0.509 1.701
+ 512HOH OW 1556 0.082 2.654 0.467
+ 512HOH HW1 1557 0.163 2.654 0.525
+ 512HOH HW2 1558 0.082 2.735 0.409
+ 513HOH OW 1559 2.234 2.111 0.883
+ 513HOH HW1 1560 2.316 2.111 0.941
+ 513HOH HW2 1561 2.234 2.029 0.825
+ 514HOH OW 1562 2.065 2.610 1.251
+ 514HOH HW1 1563 1.984 2.610 1.309
+ 514HOH HW2 1564 2.065 2.691 1.194
+ 515HOH OW 1565 1.924 2.166 1.179
+ 515HOH HW1 1566 1.842 2.166 1.237
+ 515HOH HW2 1567 1.924 2.085 1.122
+ 516HOH OW 1568 0.102 2.553 1.999
+ 516HOH HW1 1569 0.102 2.635 1.941
+ 516HOH HW2 1570 0.102 2.471 1.941
+ 517HOH OW 1571 0.112 0.090 0.729
+ 517HOH HW1 1572 0.194 0.090 0.787
+ 517HOH HW2 1573 0.031 0.090 0.787
+ 518HOH OW 1574 1.819 0.219 0.265
+ 518HOH HW1 1575 1.901 0.219 0.322
+ 518HOH HW2 1576 1.819 0.301 0.207
+ 519HOH OW 1577 2.162 2.203 0.367
+ 519HOH HW1 1578 2.244 2.203 0.425
+ 519HOH HW2 1579 2.162 2.121 0.309
+ 520HOH OW 1580 2.511 1.874 1.599
+ 520HOH HW1 1581 2.430 1.874 1.657
+ 520HOH HW2 1582 2.511 1.956 1.542
+ 521HOH OW 1583 2.643 2.418 1.098
+ 521HOH HW1 1584 2.561 2.418 1.155
+ 521HOH HW2 1585 2.643 2.337 1.040
+ 522HOH OW 1586 0.159 2.361 0.853
+ 522HOH HW1 1587 0.159 2.442 0.795
+ 522HOH HW2 1588 0.159 2.279 0.795
+ 523HOH OW 1589 1.841 2.153 0.417
+ 523HOH HW1 1590 1.922 2.153 0.475
+ 523HOH HW2 1591 1.759 2.153 0.475
+ 524HOH OW 1592 1.978 2.313 1.990
+ 524HOH HW1 1593 2.059 2.313 2.048
+ 524HOH HW2 1594 1.978 2.395 1.932
+ 525HOH OW 1595 2.342 2.370 2.508
+ 525HOH HW1 1596 2.424 2.370 2.566
+ 525HOH HW2 1597 2.342 2.288 2.450
+ 526HOH OW 1598 0.333 2.648 2.385
+ 526HOH HW1 1599 0.252 2.648 2.443
+ 526HOH HW2 1600 0.333 2.729 2.327
+ 527HOH OW 1601 2.121 2.141 2.473
+ 527HOH HW1 1602 2.039 2.141 2.531
+ 527HOH HW2 1603 2.121 2.059 2.416
+ 528HOH OW 1604 0.416 0.344 0.242
+ 528HOH HW1 1605 0.416 0.425 0.184
+ 528HOH HW2 1606 0.416 0.262 0.184
+ 529HOH OW 1607 2.020 2.378 2.575
+ 529HOH HW1 1608 2.102 2.378 2.633
+ 529HOH HW2 1609 1.938 2.378 2.633
+ 530HOH OW 1610 2.138 0.447 2.100
+ 530HOH HW1 1611 2.220 0.447 2.158
+ 530HOH HW2 1612 2.138 0.529 2.043
+ 531HOH OW 1613 2.383 2.553 2.279
+ 531HOH HW1 1614 2.464 2.553 2.337
+ 531HOH HW2 1615 2.383 2.471 2.221
+ 532HOH OW 1616 2.182 2.398 2.156
+ 532HOH HW1 1617 2.100 2.398 2.214
+ 532HOH HW2 1618 2.182 2.479 2.099
+ 533HOH OW 1619 2.426 1.028 2.056
+ 533HOH HW1 1620 2.344 1.028 2.113
+ 533HOH HW2 1621 2.426 0.946 1.998
+ 534HOH OW 1622 0.332 2.161 0.078
+ 534HOH HW1 1623 0.332 2.242 0.020
+ 534HOH HW2 1624 0.332 2.079 0.020
+ 535HOH OW 1625 2.473 0.257 2.367
+ 535HOH HW1 1626 2.555 0.257 2.425
+ 535HOH HW2 1627 2.392 0.257 2.425
+ 536HOH OW 1628 2.407 2.128 0.670
+ 536HOH HW1 1629 2.488 2.128 0.728
+ 536HOH HW2 1630 2.407 2.209 0.612
+ 537HOH OW 1631 2.163 2.241 1.786
+ 537HOH HW1 1632 2.245 2.241 1.844
+ 537HOH HW2 1633 2.163 2.159 1.728
+ 538HOH OW 1634 0.557 2.093 2.357
+ 538HOH HW1 1635 0.475 2.093 2.414
+ 538HOH HW2 1636 0.557 2.175 2.299
+ 539HOH OW 1637 2.303 0.170 0.059
+ 539HOH HW1 1638 2.221 0.170 0.117
+ 539HOH HW2 1639 2.303 0.088 0.002
+ 540HOH OW 1640 0.217 0.357 2.033
+ 540HOH HW1 1641 0.217 0.439 1.975
+ 540HOH HW2 1642 0.217 0.276 1.975
+ 541HOH OW 1643 2.051 2.540 2.357
+ 541HOH HW1 1644 2.133 2.540 2.415
+ 541HOH HW2 1645 1.969 2.540 2.415
+ 542HOH OW 1646 0.131 0.684 0.178
+ 542HOH HW1 1647 0.213 0.684 0.236
+ 542HOH HW2 1648 0.131 0.765 0.120
+ 543HOH OW 1649 0.480 2.618 2.614
+ 543HOH HW1 1650 0.562 2.618 2.672
+ 543HOH HW2 1651 0.480 2.536 2.556
+ 2.60630 2.60630 2.60630
diff --git a/tests/test_data/gromacs/index.ndx b/tests/test_data/gromacs/index.ndx
new file mode 100644
index 0000000..cf3a8be
--- /dev/null
+++ b/tests/test_data/gromacs/index.ndx
@@ -0,0 +1,467 @@
+[ System ]
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+ 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
+ 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45
+ 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
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+1636 1637 1638 1639 1640 1641 1642 1643 1644 1645 1646 1647 1648 1649 1650
+1651
+[ Protein ]
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+ 16 17 18 19 20 21 22
+[ Protein-H ]
+ 1 5 6 7 9 11 15 16 17 19
+[ C-alpha ]
+ 9
+[ Backbone ]
+ 5 7 9 15 17
+[ MainChain ]
+ 5 6 7 9 15 16 17
+[ MainChain+Cb ]
+ 5 6 7 9 11 15 16 17
+[ MainChain+H ]
+ 5 6 7 8 9 15 16 17 18
+[ SideChain ]
+ 1 2 3 4 10 11 12 13 14 19 20 21 22
+[ SideChain-H ]
+ 1 11 19
+[ Prot-Masses ]
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+ 16 17 18 19 20 21 22
+[ non-Protein ]
+ 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37
+ 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52
+ 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67
+ 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82
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+1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507
+1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522
+1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537
+1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552
+1553 1554 1555 1556 1557 1558 1559 1560 1561 1562 1563 1564 1565 1566 1567
+1568 1569 1570 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582
+1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597
+1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612
+1613 1614 1615 1616 1617 1618 1619 1620 1621 1622 1623 1624 1625 1626 1627
+1628 1629 1630 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640 1641 1642
+1643 1644 1645 1646 1647 1648 1649 1650 1651
+[ non-Water ]
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+ 16 17 18 19 20 21 22
diff --git a/tests/test_data/gromacs/md_compressed_out.mdp b/tests/test_data/gromacs/md_compressed_out.mdp
new file mode 100644
index 0000000..0d967d0
--- /dev/null
+++ b/tests/test_data/gromacs/md_compressed_out.mdp
@@ -0,0 +1,26 @@
+integrator = md
+dt = 0.002
+nsteps = -1 ; unlimited steps
+nstxout = 0
+nstvout = 0
+nstlog = 0
+nstenergy = 10
+nstxout-compressed = 10
+cutoff-scheme = Verlet
+verlet-buffer-tolerance = 0.001 ; kJ/mol/ps (default=0.005)
+rlist = 1.3
+coulombtype = PME
+rcoulomb = 1.1
+rvdw = 1.1
+Tcoupl = v-rescale
+tc-grps = Protein SOL
+tau-t = 0.5 0.5
+ref-t = 300 300
+Pcoupl = C-rescale ; requires gromacs 2021?
+;Pcoupl = Berendsen
+tau-p = 1.0
+compressibility = 4.5e-5
+ref-p = 1.0
+gen-vel = no
+constraints = h-bonds
+;lincs-iter = 1 ; 1 is the default
diff --git a/tests/test_data/gromacs/md_full_prec_out.mdp b/tests/test_data/gromacs/md_full_prec_out.mdp
new file mode 100644
index 0000000..b1fafad
--- /dev/null
+++ b/tests/test_data/gromacs/md_full_prec_out.mdp
@@ -0,0 +1,26 @@
+integrator = md
+dt = 0.002
+nsteps = -1 ; unlimited steps
+nstxout = 10
+nstvout = 10
+nstlog = 0
+nstenergy = 10
+nstxout-compressed = 0
+cutoff-scheme = Verlet
+verlet-buffer-tolerance = 0.001 ; kJ/mol/ps (default=0.005)
+rlist = 1.3
+coulombtype = PME
+rcoulomb = 1.1
+rvdw = 1.1
+Tcoupl = v-rescale
+tc-grps = Protein SOL
+tau-t = 0.5 0.5
+ref-t = 300 300
+Pcoupl = C-rescale ; requires gromacs 2021?
+;Pcoupl = Berendsen
+tau-p = 1.0
+compressibility = 4.5e-5
+ref-p = 1.0
+gen-vel = no
+constraints = h-bonds
+;lincs-iter = 1 ; 1 is the default
diff --git a/tests/test_data/gromacs/topol_amber99sbildn.top b/tests/test_data/gromacs/topol_amber99sbildn.top
new file mode 100644
index 0000000..1007f8e
--- /dev/null
+++ b/tests/test_data/gromacs/topol_amber99sbildn.top
@@ -0,0 +1,238 @@
+;
+; File 'topol_amber99sbildn.top' was generated
+; By user: think (1000)
+; On host: Kruemel
+; At date: Sun Aug 29 15:06:35 2021
+;
+; This is a standalone topology file
+;
+; Created by:
+; :-) GROMACS - gmx pdb2gmx, 2020.4 (-:
+;
+; Executable: /usr/local/gromacs-2020.4/bin/gmx
+; Data prefix: /usr/local/gromacs-2020.4
+; Working dir: /home/think/Documents/sources/OPS/aimmd/examples/distributed/gmx_infiles/new_from_scratch
+; Command line:
+; gmx pdb2gmx -ignh -f AD_initial_frame.pdb -p topol_amber99sbildn.top
+; Force field was read from the standard GROMACS share directory.
+;
+
+; Include forcefield parameters
+#include "amber99sb-ildn.ff/forcefield.itp"
+
+[ moleculetype ]
+; Name nrexcl
+Protein_chain_A 3
+
+[ atoms ]
+; nr type resnr residue atom cgnr charge mass typeB chargeB massB
+; residue 1 ACE rtp ACE q 0.0
+ 1 CT 1 ACE CH3 1 -0.3662 12.01
+ 2 HC 1 ACE HH31 2 0.1123 1.008
+ 3 HC 1 ACE HH32 3 0.1123 1.008
+ 4 HC 1 ACE HH33 4 0.1123 1.008
+ 5 C 1 ACE C 5 0.5972 12.01
+ 6 O 1 ACE O 6 -0.5679 16 ; qtot 0
+; residue 2 ALA rtp ALA q 0.0
+ 7 N 2 ALA N 7 -0.4157 14.01
+ 8 H 2 ALA H 8 0.2719 1.008
+ 9 CT 2 ALA CA 9 0.0337 12.01
+ 10 H1 2 ALA HA 10 0.0823 1.008
+ 11 CT 2 ALA CB 11 -0.1825 12.01
+ 12 HC 2 ALA HB1 12 0.0603 1.008
+ 13 HC 2 ALA HB2 13 0.0603 1.008
+ 14 HC 2 ALA HB3 14 0.0603 1.008
+ 15 C 2 ALA C 15 0.5973 12.01
+ 16 O 2 ALA O 16 -0.5679 16 ; qtot 0
+; residue 3 NME rtp NME q 0.0
+ 17 N 3 NME N 17 -0.4157 14.01
+ 18 H 3 NME H 18 0.2719 1.008
+ 19 CT 3 NME CH3 19 -0.149 12.01
+ 20 H1 3 NME HH31 20 0.0976 1.008
+ 21 H1 3 NME HH32 21 0.0976 1.008
+ 22 H1 3 NME HH33 22 0.0976 1.008 ; qtot 0
+
+[ bonds ]
+; ai aj funct c0 c1 c2 c3
+ 1 2 1
+ 1 3 1
+ 1 4 1
+ 1 5 1
+ 5 6 1
+ 5 7 1
+ 7 8 1
+ 7 9 1
+ 9 10 1
+ 9 11 1
+ 9 15 1
+ 11 12 1
+ 11 13 1
+ 11 14 1
+ 15 16 1
+ 15 17 1
+ 17 18 1
+ 17 19 1
+ 19 20 1
+ 19 21 1
+ 19 22 1
+
+[ pairs ]
+; ai aj funct c0 c1 c2 c3
+ 1 8 1
+ 1 9 1
+ 2 6 1
+ 2 7 1
+ 3 6 1
+ 3 7 1
+ 4 6 1
+ 4 7 1
+ 5 10 1
+ 5 11 1
+ 5 15 1
+ 6 8 1
+ 6 9 1
+ 7 12 1
+ 7 13 1
+ 7 14 1
+ 7 16 1
+ 7 17 1
+ 8 10 1
+ 8 11 1
+ 8 15 1
+ 9 18 1
+ 9 19 1
+ 10 12 1
+ 10 13 1
+ 10 14 1
+ 10 16 1
+ 10 17 1
+ 11 16 1
+ 11 17 1
+ 12 15 1
+ 13 15 1
+ 14 15 1
+ 15 20 1
+ 15 21 1
+ 15 22 1
+ 16 18 1
+ 16 19 1
+ 18 20 1
+ 18 21 1
+ 18 22 1
+
+[ angles ]
+; ai aj ak funct c0 c1 c2 c3
+ 2 1 3 1
+ 2 1 4 1
+ 2 1 5 1
+ 3 1 4 1
+ 3 1 5 1
+ 4 1 5 1
+ 1 5 6 1
+ 1 5 7 1
+ 6 5 7 1
+ 5 7 8 1
+ 5 7 9 1
+ 8 7 9 1
+ 7 9 10 1
+ 7 9 11 1
+ 7 9 15 1
+ 10 9 11 1
+ 10 9 15 1
+ 11 9 15 1
+ 9 11 12 1
+ 9 11 13 1
+ 9 11 14 1
+ 12 11 13 1
+ 12 11 14 1
+ 13 11 14 1
+ 9 15 16 1
+ 9 15 17 1
+ 16 15 17 1
+ 15 17 18 1
+ 15 17 19 1
+ 18 17 19 1
+ 17 19 20 1
+ 17 19 21 1
+ 17 19 22 1
+ 20 19 21 1
+ 20 19 22 1
+ 21 19 22 1
+
+[ dihedrals ]
+; ai aj ak al funct c0 c1 c2 c3 c4 c5
+ 2 1 5 6 9
+ 2 1 5 7 9
+ 3 1 5 6 9
+ 3 1 5 7 9
+ 4 1 5 6 9
+ 4 1 5 7 9
+ 1 5 7 8 9
+ 1 5 7 9 9
+ 6 5 7 8 9
+ 6 5 7 9 9
+ 5 7 9 10 9
+ 5 7 9 11 9
+ 5 7 9 15 9
+ 8 7 9 10 9
+ 8 7 9 11 9
+ 8 7 9 15 9
+ 7 9 11 12 9
+ 7 9 11 13 9
+ 7 9 11 14 9
+ 10 9 11 12 9
+ 10 9 11 13 9
+ 10 9 11 14 9
+ 15 9 11 12 9
+ 15 9 11 13 9
+ 15 9 11 14 9
+ 7 9 15 16 9
+ 7 9 15 17 9
+ 10 9 15 16 9
+ 10 9 15 17 9
+ 11 9 15 16 9
+ 11 9 15 17 9
+ 9 15 17 18 9
+ 9 15 17 19 9
+ 16 15 17 18 9
+ 16 15 17 19 9
+ 15 17 19 20 9
+ 15 17 19 21 9
+ 15 17 19 22 9
+ 18 17 19 20 9
+ 18 17 19 21 9
+ 18 17 19 22 9
+
+[ dihedrals ]
+; ai aj ak al funct c0 c1 c2 c3
+ 1 7 5 6 4
+ 5 9 7 8 4
+ 9 17 15 16 4
+ 15 19 17 18 4
+
+; Include Position restraint file
+#ifdef POSRES
+#include "posre.itp"
+#endif
+
+; Include water topology
+#include "amber99sb-ildn.ff/tip3p.itp"
+
+#ifdef POSRES_WATER
+; Position restraint for each water oxygen
+[ position_restraints ]
+; i funct fcx fcy fcz
+ 1 1 1000 1000 1000
+#endif
+
+; Include topology for ions
+#include "amber99sb-ildn.ff/ions.itp"
+
+[ system ]
+; Name
+MDANALYSIS FRAMES FROM 0, STEP 1: Created by PDBWriter
+
+[ molecules ]
+; Compound #mols
+Protein_chain_A 1
+SOL 543
diff --git a/tests/test_slurm.py b/tests/test_slurm.py
index f8a0700..bbb1c0c 100644
--- a/tests/test_slurm.py
+++ b/tests/test_slurm.py
@@ -13,7 +13,6 @@
# You should have received a copy of the GNU General Public License
# along with asyncmd. If not, see .
import pytest
-import os.path as ospath
import logging
from unittest.mock import patch, PropertyMock
@@ -52,8 +51,8 @@ def test__sanitize_sbatch_options_remove_protected(self,
with monkeypatch.context() as m:
# monkeypatch to make sure we can execute the tests without slurm
# (SlurmProcess checks if sbatch and friends are executable at init)
- m.setattr(ospath, "isfile", lambda _: True)
- m.setattr(ospath, "abspath", lambda _: "/usr/bin/true")
+ m.setattr("asyncmd.slurm.ensure_executable_available",
+ lambda _: "/usr/bin/true")
with caplog.at_level(logging.WARNING):
slurm_proc = SlurmProcess(jobname="test",
sbatch_script="/usr/bin/true",
@@ -80,8 +79,8 @@ def test__sanitize_sbatch_options_remove_time(self, sbatch_options, time,
with monkeypatch.context() as m:
# monkeypatch to make sure we can execute the tests without slurm
# (SlurmProcess checks if sbatch and friends are executable at init)
- m.setattr(ospath, "isfile", lambda _: True)
- m.setattr(ospath, "abspath", lambda _: "/usr/bin/true")
+ m.setattr("asyncmd.slurm.ensure_executable_available",
+ lambda _: "/usr/bin/true")
with caplog.at_level(logging.DEBUG):
slurm_proc = SlurmProcess(jobname="test",
sbatch_script="/usr/bin/true",
@@ -115,8 +114,8 @@ def test__slurm_timelimit_from_time_in_hours(self, time_in_h, beauty,
with monkeypatch.context() as m:
# monkeypatch to make sure we can execute the tests without slurm
# (SlurmProcess checks if sbatch and friends are executable at init)
- m.setattr(ospath, "isfile", lambda _: True)
- m.setattr(ospath, "abspath", lambda _: "/usr/bin/true")
+ m.setattr("asyncmd.slurm.ensure_executable_available",
+ lambda _: "/usr/bin/true")
slurm_proc = SlurmProcess(jobname="test",
sbatch_script="/usr/bin/true",
time=time_in_h)