diff --git a/README.md b/README.md index edddb87..9ee9f0c 100644 --- a/README.md +++ b/README.md @@ -3,16 +3,25 @@ This is a high level API for using machine learning models in OpenMM simulations. With just a few lines of code, you can set up a simulation that uses a standard, pretrained model to represent some or all of the interactions in a system. -In the current release, the supported potential functions are [ANI-1ccx](https://www.nature.com/articles/s41467-019-10827-4) -and [ANI-2x](https://pubs.acs.org/doi/full/10.1021/acs.jctc.0c00121), using the implementations in [TorchANI](https://github.com/aiqm/torchani), as well as [MACE](https://arxiv.org/abs/2206.07697) models, including the pre-trained [MACE-OFF23 models](https://arxiv.org/abs/2312.15211), utilizing the [MACE implementation](https://github.com/ACEsuit/mace). They are -suitable for small molecules involving a limited set of elements and no charges. Future releases will add new potential -functions that support a much wider range of molecules. +### Supported models and frameworks -**You can find the current documentation at https://openmm.github.io/openmm-ml** +In the current release, the supported potential functions are the following: + +- [ANI-1ccx](https://www.nature.com/articles/s41467-019-10827-4) and [ANI-2x](https://pubs.acs.org/doi/full/10.1021/acs.jctc.0c00121), using the implementations in [TorchANI](https://github.com/aiqm/torchani). They are suitable for small molecules involving a limited set of elements and no charges. + +- [MACE](https://arxiv.org/abs/2206.07697) models, including the pre-trained [MACE-OFF23 models](https://arxiv.org/abs/2312.15211), utilizing the [MACE implementation](https://github.com/ACEsuit/mace). MACE-OFF23 models are suitable to describe intra- and intermolecular interactions of neutral closed-shell bio-organic systems. + +- Models generated by [NequIP](https://www.nature.com/articles/s41467-022-29939-5) via [this implementation](https://github.com/mir-group/nequip). Please note that you need to supply your own deployed model. Refer to [README](/examples/nequip/README.md) and [example](/examples/nequip) for more information. Models generated by [Allegro](https://github.com/mir-group/allegro) are also supported by this interface. + +Future releases will add new potential functions that support a much wider range of molecules. + +### Documentation + +You can find the current documentation at https://openmm.github.io/openmm-ml. ### Installation -OpenMM-ML can be installed with conda or mamba. +The stable version of OpenMM-ML can be installed with conda or mamba. ```bash mamba install -c conda-forge openmm-ml diff --git a/examples/nequip/README.md b/examples/nequip/README.md new file mode 100644 index 0000000..7c40e95 --- /dev/null +++ b/examples/nequip/README.md @@ -0,0 +1,46 @@ +# NequIP models in OpenMM-ML + +This directory contains examples for running simulations using a potential generated through the NequIP framework. + +## Installation + +First install the `openmm-ml` and `nnpops` packages from conda-forge: + +``` +conda install -c conda-forge openmm-ml nnpops +``` + +Then install NequIP using pip: + +``` +pip install nequip +``` + +## Usage + +Once you have a deployed trained model you can use it as the potential in OpenMM-ML: + +```python +from openmmml import MLPotential + +# Create a System with NequIP MLP + +# Need to specify the unit conversion factors from the NequIP model units to OpenMM units. +# e.g.: +# Distance: model is in Angstrom, OpenMM is in nanometers +A_to_nm = 0.1 +# Energy: model is in kcal/mol, OpenMM is in kJ/mol +kcal_to_kJ_per_mol = 4.184 + +potential = MLPotential('nequip', + modelPath='example_model_deployed.pth', + lengthScale=A_to_nm, + energyScale=kcal_to_kJ_per_mol) + +system = potential.createSystem(topology) +``` + +## Example + +### run_nequip.ipynb +Runs a simulation using the model created in this NequIP example [config/example.yaml](https://github.com/mir-group/nequip/blob/main/configs/example.yaml). It is available as a Python script: [`run_nequip.py`](run_nequip.py) and a Jupyter notebook [`run_nequip.ipynb`](run_nequip.ipynb) which can be run on Colab. diff --git a/examples/nequip/run_nequip.ipynb b/examples/nequip/run_nequip.ipynb new file mode 100644 index 0000000..cebdf03 --- /dev/null +++ b/examples/nequip/run_nequip.ipynb @@ -0,0 +1,193 @@ +{ + "cells": [ + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Example: using OpenMM to run a simulation with a NequIP ML potential\n", + "\n", + "You can run this example directly in your browser: [![Open On Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/sef43/openmm-ml/blob/nequip/examples/nequip/run_nequip.ipynb)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Install Conda\n", + "\n", + "[Conda](https://docs.conda.io/) is a package and environment manager. On Google Colab, Conda is installed with [conda-colab](https://github.com/jaimergp/condacolab). On your computer, you should follow these [installation instructions](https://docs.conda.io/projects/conda/en/latest/user-guide/install/index.html).\n", + "\n", + "⚠️ Do not use conda-colab on your computer!" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "!pip install -q condacolab\n", + "import condacolab\n", + "\n", + "condacolab.install_mambaforge() # use mamba on colab because it is faster than conda" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Install software\n", + "\n", + "First install everything we can from [conda-forge](https://conda-forge.org/).\n", + "Then use pip.\n", + "\n", + "⚠️ The installation might take up to 10 min!" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "!mambda install -c conda-forge openmm-ml nnpops\n", + "!pip install nequip" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Get the files we need to run the example" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "!wget https://raw.githubusercontent.com/openmm/openmm-ml/main/examples/nequip/toluene.pdb\n", + "!wget https://raw.githubusercontent.com/openmm/openmm-ml/main/examples/nequip/toluene-deployed.pth" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Run simulation" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "#\"Step\",\"Potential Energy (kJ/mole)\",\"Temperature (K)\"\n", + "100,-710452.5,220.47627134902876\n", + "200,-710464.5625,204.22321067994645\n", + "300,-710484.25,312.68608178697696\n", + "400,-710462.375,250.56526717177863\n", + "500,-710464.25,289.43386954186155\n", + "600,-710448.9375,219.63591412548993\n", + "700,-710446.0,261.7770563640068\n", + "800,-710466.75,454.97388216259844\n", + "900,-710454.0,401.38716825310536\n", + "1000,-710460.5,429.09933310001867\n", + "-710513.4375 kJ/mol\n" + ] + } + ], + "source": [ + "from sys import stdout\n", + "\n", + "import openmm\n", + "import openmm.app as app\n", + "import openmm.unit as unit\n", + "\n", + "from openmmml import MLPotential\n", + "\n", + "\"\"\"\n", + "Uses a deployed trained NequIP model from the basic example on https://github.com/mir-group/nequip\n", + ">>> nequip-train configs/example.yaml\n", + ">>> nequip-deploy build --train-dir path/to/training/session/ toluene-deployed.pth\n", + "\"\"\"\n", + "\n", + "# Load toluene structure\n", + "pdb = app.PDBFile(\"toluene.pdb\")\n", + "\n", + "# Create a System with NequIP MLP\n", + "\n", + "# Need to specify the unit conversion factors from the NequIP model units to OpenMM units.\n", + "# Distance: model is in Angstrom, OpenMM is in nanometers\n", + "A_to_nm = 0.1\n", + "# Energy: model is in kcal/mol, OpenMM is in kJ/mol\n", + "kcal_to_kJ_per_mol = 4.184\n", + "\n", + "potential = MLPotential(\n", + " \"nequip\",\n", + " modelPath=\"toluene-deployed.pth\",\n", + " lengthScale=A_to_nm,\n", + " energyScale=kcal_to_kJ_per_mol,\n", + ")\n", + "\n", + "system = potential.createSystem(pdb.topology)\n", + "\n", + "# Run langevin dynamics at 300K for 1000 steps\n", + "integrator = openmm.LangevinIntegrator(\n", + " 300 * unit.kelvin, 1.0 / unit.picoseconds, 1.0 * unit.femtosecond\n", + ")\n", + "simulation = app.Simulation(pdb.topology, system, integrator)\n", + "simulation.context.setPositions(pdb.positions)\n", + "simulation.reporters.append(app.DCDReporter(\"output.dcd\", 100))\n", + "simulation.reporters.append(\n", + " app.StateDataReporter(\n", + " stdout, 100, step=True, potentialEnergy=True, temperature=True, speed=True\n", + " )\n", + ")\n", + "\n", + "# Minimize the energy\n", + "simulation.minimizeEnergy()\n", + "\n", + "# Set the velocities to 300K and run 1000 steps\n", + "simulation.context.setVelocitiesToTemperature(300*unit.kelvin)\n", + "simulation.step(1000)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "neqmm", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.6" + }, + "orig_nbformat": 4, + "vscode": { + "interpreter": { + "hash": "413bac2e6b7bbc56e28392734551129ace8c921fbbb9e9273c3258497d1da304" + } + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/examples/nequip/run_nequip.py b/examples/nequip/run_nequip.py new file mode 100644 index 0000000..b2fb626 --- /dev/null +++ b/examples/nequip/run_nequip.py @@ -0,0 +1,53 @@ +from sys import stdout + +import openmm +import openmm.app as app +import openmm.unit as unit + +from openmmml import MLPotential + +""" +Uses a deployed trained NequIP model from the basic example on https://github.com/mir-group/nequip +>>> nequip-train configs/example.yaml +>>> nequip-deploy build --train-dir path/to/training/session/ toluene-deployed.pth +""" + +# Load toluene structure +pdb = app.PDBFile("toluene.pdb") + +# Create a System with NequIP MLP + +# Need to specify the unit conversion factors from the NequIP model units to OpenMM units. +# Distance: model is in Angstrom, OpenMM is in nanometers +A_to_nm = 0.1 +# Energy: model is in kcal/mol, OpenMM is in kJ/mol +kcal_to_kJ_per_mol = 4.184 + +potential = MLPotential( + "nequip", + modelPath="toluene-deployed.pth", + lengthScale=A_to_nm, + energyScale=kcal_to_kJ_per_mol, +) + +system = potential.createSystem(pdb.topology) + +# Run langevin dynamics at 300K for 1000 steps +integrator = openmm.LangevinIntegrator( + 300 * unit.kelvin, 1.0 / unit.picoseconds, 1.0 * unit.femtosecond +) +simulation = app.Simulation(pdb.topology, system, integrator) +simulation.context.setPositions(pdb.positions) +simulation.reporters.append(app.DCDReporter("output.dcd", 100)) +simulation.reporters.append( + app.StateDataReporter( + stdout, 100, step=True, potentialEnergy=True, temperature=True, speed=True + ) +) + +# Minimize the energy +simulation.minimizeEnergy() + +# Set the velocities to 300K and run 1000 steps +simulation.context.setVelocitiesToTemperature(300*unit.kelvin) +simulation.step(1000) diff --git a/examples/nequip/toluene-deployed.pth b/examples/nequip/toluene-deployed.pth new file mode 100644 index 0000000..0b801cf Binary files /dev/null and b/examples/nequip/toluene-deployed.pth differ diff --git a/examples/nequip/toluene.pdb b/examples/nequip/toluene.pdb new file mode 100644 index 0000000..11359dd --- /dev/null +++ b/examples/nequip/toluene.pdb @@ -0,0 +1,23 @@ +HETATM 1 C1 MBN 1 2.199 -0.143 0.062 1.00 0.00 C +HETATM 2 C2 MBN 1 0.713 -0.073 0.011 1.00 0.00 C +HETATM 3 C3 MBN 1 0.076 1.155 0.101 1.00 0.00 C +HETATM 4 C4 MBN 1 -1.298 1.288 0.060 1.00 0.00 C +HETATM 5 C5 MBN 1 -2.077 0.159 -0.076 1.00 0.00 C +HETATM 6 C6 MBN 1 -1.445 -1.066 -0.167 1.00 0.00 C +HETATM 7 C7 MBN 1 -0.070 -1.200 -0.126 1.00 0.00 C +HETATM 8 H1 MBN 1 2.463 -0.598 1.048 1.00 0.00 H +HETATM 9 H2 MBN 1 2.621 0.858 0.021 1.00 0.00 H +HETATM 10 H3 MBN 1 2.604 -0.841 -0.701 1.00 0.00 H +HETATM 11 H4 MBN 1 0.727 2.035 0.209 1.00 0.00 H +HETATM 12 H5 MBN 1 -1.731 2.295 0.138 1.00 0.00 H +HETATM 13 H6 MBN 1 -3.158 0.259 -0.109 1.00 0.00 H +HETATM 14 H7 MBN 1 -2.051 -1.972 -0.275 1.00 0.00 H +HETATM 15 H8 MBN 1 0.429 -2.158 -0.196 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 3 7 +CONECT 3 4 11 +CONECT 4 5 5 12 +CONECT 5 6 13 +CONECT 6 7 7 14 +CONECT 7 15 +END diff --git a/openmmml/models/__init__.py b/openmmml/models/__init__.py index 688da71..898f34b 100644 --- a/openmmml/models/__init__.py +++ b/openmmml/models/__init__.py @@ -1 +1 @@ -from . import anipotential, macepotential \ No newline at end of file +from . import anipotential, macepotential, nequippotential \ No newline at end of file diff --git a/openmmml/models/nequippotential.py b/openmmml/models/nequippotential.py new file mode 100644 index 0000000..9275ab2 --- /dev/null +++ b/openmmml/models/nequippotential.py @@ -0,0 +1,426 @@ +""" +nequippotential.py: Implements the NequIP potential function. + +This is part of the OpenMM molecular simulation toolkit originating from +Simbios, the NIH National Center for Physics-Based Simulation of +Biological Structures at Stanford, funded under the NIH Roadmap for +Medical Research, grant U54 GM072970. See https://simtk.org. + +Portions copyright (c) 2024 Stanford University and the Authors. +Authors: Peter Eastman +Contributors: Stephen Farr, Joao Morado + +Permission is hereby granted, free of charge, to any person obtaining a +copy of this software and associated documentation files (the "Software"), +to deal in the Software without restriction, including without limitation +the rights to use, copy, modify, merge, publish, distribute, sublicense, +and/or sell copies of the Software, and to permit persons to whom the +Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in +all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL +THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, +DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR +OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE +USE OR OTHER DEALINGS IN THE SOFTWARE. +""" + +from typing import Iterable, List, Optional, Tuple + +import openmm + +from openmmml.mlpotential import MLPotentialImpl, MLPotentialImplFactory + + +class NequIPPotentialImplFactory(MLPotentialImplFactory): + """This is the factory that creates NequipPotentialImpl objects.""" + + def createImpl( + self, + name: str, + modelPath: str, + lengthScale: float, + energyScale: float, + ) -> MLPotentialImpl: + return NequIPPotentialImpl(name, modelPath, lengthScale, energyScale) + + +class NequIPPotentialImpl(MLPotentialImpl): + """ + This is the MLPotentialImpl implementing support for E(3)-equivariant + interatomic potentials generated by NequIP or Allegro. + + The potential must be constructed using the NequIP/Allegro code to build and + deploy a PyTorch model, which can then be integrated into OpenMM using a + TorchForce. The TorchForce is used to add it to the OpenMM System. Note that + you must provide a deployed model, as no general purpose model is available. + + To use a deployed model in openmm-ml, you must provide the path to the model, + and the conversion factors between the model length and energy units and OpenMM + units (nm and kJ/mol, respectively). For example: + + >>> potential = MLPotential('nequip', + modelPath='example_model_deployed.pth', + lengthScale=0.1, # Angstrom to nm + energyScale=4.184 # kcal/mol to kJ/mol + ) + + During system creation, if the model was trained with custom atom types, + you can specify this by passing to the ``atomTypes`` parameter a list of + of integers corresponding to the nequip atom type for each particle that + will be modeled using this potential. This argument should, therefore, + have the same length as the number of ML atoms in the system. Note that + by default the model uses the atomic number to map the atom type. This + will work if you trained your model using the standard + ``chemical_symbols`` option. + + Additionally, you can specify the precision of + the model using the ``precision`` keyword argument. Supported options are + 'single' and 'double'. For example: + + >>> system = potential.createSystem(topology, precision='single') + + By default, the implementation uses the precision of the loaded model. + Note that models deployed before NequIP v0.6.0 don't contain information + about their precision, so ``precision='double'`` should only be used if + the model was explicitly trained with ``default_dtype=float64``, as by + default the model is trained with ``default_dtype=float32``. + """ + def __init__( + self, + name: str, + modelPath: str, + lengthScale: float, + energyScale: float, + ) -> None: + """ + Initialize the NequIPPotentialImpl. + + Parameters + ---------- + name : str + The name specified by the MLPotential constructor, viz. 'nequip'. + modelPath : str, optional + The path to the deployed model. + lengthScale : float + The energy conversion factor from the model units to kJ/mol. + energyScale : float + The length conversion factor from the model units to nanometers. + """ + self.name = name + self.modelPath = modelPath + self.lengthScale = lengthScale + self.energyScale = energyScale + + def addForces( + self, + topology: openmm.app.Topology, + system: openmm.System, + atoms: Optional[Iterable[int]], + forceGroup: int, + precision: Optional[str] = None, + atomTypes: Optional[List[int]] = None, + **kwargs, + ): + """ + Add the NequIPForce to the OpenMM System. + + Parameters + ---------- + topology : openmm.app.Topology + The topology of the system. + system : openmm.System + The system to which the force will be added. + atoms : iterable of int + The indices of the atoms to include in the model. If ``None``, all atoms are included. + forceGroup : int + The force group to which the force should be assigned. + precision : str, optional + The precision of the model. Supported options are 'single' and 'double'. + If ``None``, the default precision of the model is used. This is the + recommended option. Models deployed before NequIP v0.6.0 don't contain + information about their precision, so ``precision='double'`` should only be + used if the model was explicitly trained with ``default_dtype=float64``, + as by default the model is trained with ``default_dtype=float32``. + atomTypes : List[int], optional + A list of integers corresponding to the nequip atom type for each ML atom in the system. + This is only required if the model was trained with custom atom types. If ``None``, + the atomic number is used to determine the atom type. This list should have the same + length as the number of ML atoms in the system. + """ + import openmmtorch + import torch + + try: + from NNPOps.neighbors import getNeighborPairs + except ImportError as e: + raise ImportError( + f"Failed to import NNPOps with error: {e}. " + "Install NNPOps with 'conda install -c conda-forge nnpops'." + ) + + try: + import nequip.scripts.deploy + except ImportError as e: + raise ImportError( + f"Failed to import NequIP with error: {e}. " + "Install NequIP with 'pip install nequip'." + ) + + # Load the model to the CPU. + model, metadata = nequip.scripts.deploy.load_deployed_model( + self.modelPath, device="cpu", freeze=False + ) + + includedAtoms = list(topology.atoms()) + if atoms is not None: + includedAtoms = [includedAtoms[i] for i in atoms] + + # Try to infer the model dtype from the metadata. + # If not present, default to float32. + modelDefaultDtype = {"float32": torch.float32, "float64": torch.float64}[ + metadata.get("model_dtype", "float32") + ] + # Set the precision that the model will be used with. + if precision is None: + dtype = modelDefaultDtype + elif precision == "single": + dtype = torch.float32 + elif precision == "double": + dtype = torch.float64 + else: + raise ValueError( + f"Unsupported precision {precision} for the model. " + "Supported values are 'single' and 'double'." + ) + + if dtype != modelDefaultDtype: + print( + f"Model dtype in metadata is {modelDefaultDtype} " + f"and requested dtype is {dtype}. " + "The model will be converted to the requested dtype. " + "Make sure this is the precision the model was trained with." + ) + + # Get the atom types + if atomTypes is None: + typeNames = metadata[nequip.scripts.deploy.TYPE_NAMES_KEY].split(" ") + typeNameToTypeIndex = { + typeNames: i for i, typeNames in enumerate(typeNames) + } + atomTypes = [ + typeNameToTypeIndex[atom.element.symbol] for atom in includedAtoms + ] + else: + if len(atomTypes) != len(includedAtoms): + raise ValueError( + "The length of atomTypes must be equal to the number of ML atoms in the system." + ) + + # Get the r_max from the metadata. + r_max = float(metadata[nequip.scripts.deploy.R_MAX_KEY]) + + class NequIPForce(torch.nn.Module): + """ + NequIPForce is a PyTorch module that wraps a NequIP model. + + Attributes + ---------- + dtype : torch.dtype + The precision of the model. + model : str + The loaded deployed NequIP model. + energyScale : float + The length conversion factor from the model units to nanometers. + lengthScale : float + The energy conversion factor from the model units to kJ/mol. + r_max : torch.Tensor + The maximum distance for the neighbor search. + indices : torch.Tensor or None + The indices of the atoms to model using this potential. + If ``None``, all atoms are considered as ML atoms. + """ + + def __init__( + self, + model: torch.jit._script.RecursiveScriptModule, + atoms: Optional[Iterable[int]], + periodic: bool, + lengthScale: float, + energyScale: float, + atomTypes: List[str], + r_max: float, + dtype: torch.dtype, + ) -> None: + """ + Initialize the NequIPForce. + + Parameters + ---------- + model : torch.jit._script.RecursiveScriptModule + The loaded deployed NequIP model. + atoms : iterable of int + Indices of the atoms to use with the model. If ``None``, all atoms are used. + periodic : bool + Whether the system is periodic. + lengthScale : float + The energy conversion factor from the model units to kJ/mol. + energyScale : float + The length conversion factor from the model units to nanometers. + atomTypes : List[int] + The nequip atom types for the model. + r_max : float + The maximum distance for the neighbor search. + dtype : torch.dtype + The precision of the model. + """ + super(NequIPForce, self).__init__() + + self.dtype = dtype + self.model = model.to(self.dtype) + self.energyScale = energyScale + self.lengthScale = lengthScale + self.r_max = torch.tensor(r_max, dtype=self.dtype, requires_grad=False) + + if atoms is None: + self.indices = None + else: + self.indices = torch.tensor(sorted(atoms), dtype=torch.int64) + + # Create the default input dict + self.register_buffer("atom_types", torch.tensor(atomTypes, dtype=torch.long, requires_grad=False)) + self.register_buffer("pbc", torch.tensor([periodic, periodic, periodic], dtype=torch.bool, requires_grad=False)) + + def _getNeighborPairs( + self, positions: torch.Tensor, cell: Optional[torch.Tensor] + ) -> Tuple[torch.Tensor, torch.Tensor]: + """ + Get the shift and edge indices. + + Notes + ----- + This method calculates the shifts and edge indices by determining neighbor pairs (``neighbors``) + and respective wrapped distances (``wrappedDeltas``) using ``NNPOps.neighbors.getNeighborPairs``. + After obtaining the ``neighbors`` and ``wrappedDeltas``, the pairs with negative indices (r>cutoff) + are filtered out, and the edge indices and shift indices are finally calculated. + + Parameters + ---------- + positions : torch.Tensor + The positions of the atoms. + cell : torch.Tensor + The cell vectors. + + Returns + ------- + edgeIdx : torch.Tensor + The edge indices tensor giving center -> neighbor relations. + shiftIdx : torch.Tensor + The shift indices tensor indicating how many periodic cells each edge crosses in each cell vector. + """ + # Get the neighbor pairs, shifts and edge indices. + neighbors, wrappedDeltas, _, _ = getNeighborPairs( + positions, self.r_max, -1, cell + ) + mask = neighbors >= 0 + neighbors = neighbors[mask].view(2, -1) + wrappedDeltas = wrappedDeltas[mask[0], :] + + edgeIdx = torch.hstack((neighbors, neighbors.flip(0))).to(torch.int64) + if cell is not None: + deltas = positions[edgeIdx[0]] - positions[edgeIdx[1]] + wrappedDeltas = torch.vstack((wrappedDeltas, -wrappedDeltas)) + shiftIdx = torch.mm(deltas - wrappedDeltas, torch.linalg.inv(cell)) + else: + shiftIdx = torch.zeros( + (edgeIdx.shape[1], 3), + dtype=self.dtype, + device=positions.device, + ) + + return edgeIdx, shiftIdx + + def forward( + self, positions: torch.Tensor, boxvectors: Optional[torch.Tensor] = None + ) -> Tuple[torch.Tensor, torch.Tensor]: + """ + Forward pass of the NequIP model. + + Parameters + ---------- + positions : torch.Tensor + The positions of the atoms. + boxvectors : torch.Tensor, optional + The box vectors. + + Returns + ------- + energy, forces : Tuple[torch.Tensor, torch.Tensor] + The predicted energy in kJ/mol and forces in kJ/(mol*nm). + """ + # Created a padded forces tensor. + forces_padded = torch.zeros_like(positions).to(self.dtype) + + # Setup positions and cell. + if self.indices is not None: + positions = positions[self.indices] + + positions = positions / self.lengthScale + + if boxvectors is not None: + cell = boxvectors / self.lengthScale + else: + cell = None + + # Get the shifts and edge indices. + edgeIdx, shiftIdx = self._getNeighborPairs(positions, cell) + + # Create the input dictionary. + inputDict = { + "pos": positions, + "atom_types": self.atom_types, + "edge_index": edgeIdx, + "edge_cell_shift": shiftIdx, + "pbc": self.pbc, + "cell": cell if cell is not None else torch.zeros(3, 3, device=positions.device, dtype=self.dtype), + } + + # Predict the energy and forces. + out = self.model(inputDict) + energy = out["total_energy"] * self.energyScale + + if self.indices is None: + forces_padded = out["forces"] * self.energyScale / self.lengthScale + else: + forces_padded[self.indices, :] = out["forces"] * self.energyScale / self.lengthScale + + return (energy, forces_padded) + + isPeriodic = ( + topology.getPeriodicBoxVectors() is not None + ) or system.usesPeriodicBoundaryConditions() + + nequipForce = NequIPForce( + model, + atoms, + isPeriodic, + self.lengthScale, + self.energyScale, + atomTypes, + r_max, + dtype, + ) + + # Convert it to TorchScript + module = torch.jit.script(nequipForce) + + # Create the TorchForce and add it to the System. + force = openmmtorch.TorchForce(module) + force.setForceGroup(forceGroup) + force.setUsesPeriodicBoundaryConditions(isPeriodic) + force.setOutputsForces(True) + system.addForce(force) \ No newline at end of file diff --git a/setup.py b/setup.py index f315ca5..472b6bf 100644 --- a/setup.py +++ b/setup.py @@ -46,7 +46,8 @@ 'mace = openmmml.models.macepotential:MACEPotentialImplFactory', 'mace-off23-small = openmmml.models.macepotential:MACEPotentialImplFactory', 'mace-off23-medium = openmmml.models.macepotential:MACEPotentialImplFactory', - 'mace-off23-large = openmmml.models.macepotential:MACEPotentialImplFactory' + 'mace-off23-large = openmmml.models.macepotential:MACEPotentialImplFactory', + 'nequip = openmmml.models.nequippotential:NequIPPotentialImplFactory', ] } ) diff --git a/test/alanine-dipeptide-explicit.pdb b/test/data/alanine-dipeptide/alanine-dipeptide-explicit.pdb similarity index 100% rename from test/alanine-dipeptide-explicit.pdb rename to test/data/alanine-dipeptide/alanine-dipeptide-explicit.pdb diff --git a/test/data/toluene/toluene-explicit.prm7 b/test/data/toluene/toluene-explicit.prm7 new file mode 100644 index 0000000..52819fe --- /dev/null +++ b/test/data/toluene/toluene-explicit.prm7 @@ -0,0 +1,12951 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 05/14/24 15:17:00 +%FLAG TITLE +%FORMAT(20a4) +minimized:toluene-explicit +%FLAG POINTERS +%FORMAT(10I8) + 6495 6 6488 7 16 8 37 11 0 0 + 8708 2161 7 8 11 6 4 3 17 0 + 0 0 0 0 0 0 0 1 15 0 + 0 0 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +C C C C C C C H H H H H H H H O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O 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H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +%FLAG CHARGE +%FORMAT(5E16.8) + -9.80358522E-01 -1.40858258E+00 -2.38712009E+00 -2.31423089E+00 -2.46000929E+00 + -2.31423089E+00 -2.38712009E+00 8.02383754E-01 8.02383754E-01 8.02383754E-01 + 2.36890021E+00 2.36890021E+00 2.36890021E+00 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WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 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+%FORMAT(5E16.8) + +%FLAG HBCUT +%FORMAT(5E16.8) + +%FLAG AMBER_ATOM_TYPE +%FORMAT(20a4) +C1 C2 C3 C4 C5 C6 C7 H1 H2 H3 H4 H5 H6 H7 H8 OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +%FLAG TREE_CHAIN_CLASSIFICATION +%FORMAT(20a4) +LIG BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA 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90.0000000 90.0000000 diff --git a/test/data/toluene/toluene-nequip.pth b/test/data/toluene/toluene-nequip.pth new file mode 100644 index 0000000..0b801cf Binary files /dev/null and b/test/data/toluene/toluene-nequip.pth differ diff --git a/test/data/toluene/toluene.pdb b/test/data/toluene/toluene.pdb new file mode 100644 index 0000000..11359dd --- /dev/null +++ b/test/data/toluene/toluene.pdb @@ -0,0 +1,23 @@ +HETATM 1 C1 MBN 1 2.199 -0.143 0.062 1.00 0.00 C +HETATM 2 C2 MBN 1 0.713 -0.073 0.011 1.00 0.00 C +HETATM 3 C3 MBN 1 0.076 1.155 0.101 1.00 0.00 C +HETATM 4 C4 MBN 1 -1.298 1.288 0.060 1.00 0.00 C +HETATM 5 C5 MBN 1 -2.077 0.159 -0.076 1.00 0.00 C +HETATM 6 C6 MBN 1 -1.445 -1.066 -0.167 1.00 0.00 C +HETATM 7 C7 MBN 1 -0.070 -1.200 -0.126 1.00 0.00 C +HETATM 8 H1 MBN 1 2.463 -0.598 1.048 1.00 0.00 H +HETATM 9 H2 MBN 1 2.621 0.858 0.021 1.00 0.00 H +HETATM 10 H3 MBN 1 2.604 -0.841 -0.701 1.00 0.00 H +HETATM 11 H4 MBN 1 0.727 2.035 0.209 1.00 0.00 H +HETATM 12 H5 MBN 1 -1.731 2.295 0.138 1.00 0.00 H +HETATM 13 H6 MBN 1 -3.158 0.259 -0.109 1.00 0.00 H +HETATM 14 H7 MBN 1 -2.051 -1.972 -0.275 1.00 0.00 H +HETATM 15 H8 MBN 1 0.429 -2.158 -0.196 1.00 0.00 H +CONECT 1 2 8 9 10 +CONECT 2 3 3 7 +CONECT 3 4 11 +CONECT 4 5 5 12 +CONECT 5 6 13 +CONECT 6 7 7 14 +CONECT 7 15 +END diff --git a/test/TestMLPotential.py b/test/test_mlpotential.py similarity index 89% rename from test/TestMLPotential.py rename to test/test_mlpotential.py index 9a0f1eb..dda116e 100644 --- a/test/TestMLPotential.py +++ b/test/test_mlpotential.py @@ -1,19 +1,25 @@ -import openmm as mm +import itertools +import os + import numpy as np +import openmm as mm import openmm.app as app import openmm.unit as unit -from openmmml import MLPotential import pytest -import itertools -rtol=1e-5 + +from openmmml import MLPotential + +rtol = 1e-5 platform_ints = range(mm.Platform.getNumPlatforms()) +# Get the path to the test data +test_data_dir = os.path.join(os.path.dirname(os.path.abspath(__file__)), "data") @pytest.mark.parametrize("implementation,platform_int", list(itertools.product(['nnpops', 'torchani'], list(platform_ints)))) class TestMLPotential: def testCreateMixedSystem(self, implementation, platform_int): - pdb = app.PDBFile('alanine-dipeptide-explicit.pdb') + pdb = app.PDBFile(os.path.join(test_data_dir, 'alanine-dipeptide', 'alanine-dipeptide-explicit.pdb')) ff = app.ForceField('amber14-all.xml', 'amber14/tip3pfb.xml') mmSystem = ff.createSystem(pdb.topology, nonbondedMethod=app.PME) potential = MLPotential('ani2x') diff --git a/test/test_nequip.py b/test/test_nequip.py new file mode 100644 index 0000000..760d223 --- /dev/null +++ b/test/test_nequip.py @@ -0,0 +1,68 @@ +import os + +import numpy as np +import openmm as mm +import openmm.app as app +import openmm.unit as unit +import pytest + +from openmmml import MLPotential + +nequip = pytest.importorskip("nequip", reason="nequip is not installed") +nnpops = pytest.importorskip("NNPOps", reason="nnpops is not installed") +rtol = 1e-5 +platform_ints = range(mm.Platform.getNumPlatforms()) +# Get the path to the test data +test_data_dir = os.path.join(os.path.dirname(os.path.abspath(__file__)), "data") + + +@pytest.mark.parametrize("platform_int", list(platform_ints)) +class TestNequIP: + _LENGTH_SCALE = 0.1 + _ENERGY_SCALE = 4.184 + + def testCreatePureMLSystem(self, platform_int): + pdb = app.PDBFile(os.path.join(test_data_dir, "toluene", "toluene.pdb")) + potential = MLPotential("nequip", modelPath=os.path.join(test_data_dir, "toluene", "toluene-nequip.pth"), lengthScale=self._LENGTH_SCALE, energyScale=self._ENERGY_SCALE) + cubicBox = np.eye(3) * 2.0 * unit.nanometers + pdb.topology.setPeriodicBoxVectors(cubicBox) + system = potential.createSystem(pdb.topology) + platform = mm.Platform.getPlatform(platform_int) + context = mm.Context(system, mm.VerletIntegrator(0.001), platform) + positionsOriginal = pdb.getPositions(asNumpy=True) + energyRef = -710491.18527 # in kJ/mol, calculated using the NequIPCalculator + for i in range(10): + positions = positionsOriginal + i * 2.0 * unit.nanometers # translate molecule to test PBC + context.setPositions(positions) + energyML = context.getState(getEnergy=True).getPotentialEnergy().value_in_unit(unit.kilojoules_per_mole) + assert np.isclose(energyRef, energyML, rtol=rtol) + + # Test that the energy is the same when the molecule is split across the periodic boundary + positions = positionsOriginal + positions[:6, :] += 2.0 * unit.nanometers + context.setPositions(positions) + energyML = context.getState(getEnergy=True).getPotentialEnergy().value_in_unit(unit.kilojoules_per_mole) + assert np.isclose(energyRef, energyML, rtol=rtol) + + def testCreateMixedSystem(self, platform_int): + prmtop = app.AmberPrmtopFile(os.path.join(test_data_dir, "toluene", "toluene-explicit.prm7")) + inpcrd = app.AmberInpcrdFile(os.path.join(test_data_dir, "toluene", "toluene-explicit.rst7")) + mlAtoms = list(range(15)) + mmSystem = prmtop.createSystem(nonbondedMethod=app.PME) + potential = MLPotential("nequip", modelPath=os.path.join(test_data_dir, "toluene", "toluene-nequip.pth"), lengthScale=self._LENGTH_SCALE, energyScale=self._ENERGY_SCALE) + mixedSystem = potential.createMixedSystem(prmtop.topology, mmSystem, mlAtoms, interpolate=False) + interpSystem = potential.createMixedSystem(prmtop.topology, mmSystem, mlAtoms, interpolate=True) + platform = mm.Platform.getPlatform(platform_int) + mmContext = mm.Context(mmSystem, mm.VerletIntegrator(0.001), platform) + mixedContext = mm.Context(mixedSystem, mm.VerletIntegrator(0.001), platform) + interpContext = mm.Context(interpSystem, mm.VerletIntegrator(0.001), platform) + mmContext.setPositions(inpcrd.positions) + mixedContext.setPositions(inpcrd.positions) + interpContext.setPositions(inpcrd.positions) + mmEnergy = mmContext.getState(getEnergy=True).getPotentialEnergy().value_in_unit(unit.kilojoules_per_mole) + mixedEnergy = mixedContext.getState(getEnergy=True).getPotentialEnergy().value_in_unit(unit.kilojoules_per_mole) + interpEnergy1 = interpContext.getState(getEnergy=True).getPotentialEnergy().value_in_unit(unit.kilojoules_per_mole) + interpContext.setParameter('lambda_interpolate', 0) + interpEnergy2 = interpContext.getState(getEnergy=True).getPotentialEnergy().value_in_unit(unit.kilojoules_per_mole) + assert np.isclose(mixedEnergy, interpEnergy1, rtol=rtol) + assert np.isclose(mmEnergy, interpEnergy2, rtol=rtol) \ No newline at end of file