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Passing tests
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lightdock/scoring/dfire/driver.py

Lines changed: 4 additions & 1 deletion
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@@ -9,8 +9,11 @@
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from lightdock.structure.model import DockingModel
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from lightdock.scoring.functions import ModelAdapter, ScoringFunction
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from lightdock.scoring.dfire.cython.cdfire import calculate_dfire
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from lightdock.util.logger import LoggingManager
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log = LoggingManager.get_logger('dfire')
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class DFIREPotential(object):
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"""Loads DFIRE potentials information"""
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atoms_in_residues = {'ALA': ['N', 'CA', 'C', 'O', 'CB'],
@@ -174,7 +177,7 @@ def __call__(self, receptor, receptor_coordinates, ligand, ligand_coordinates):
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energy, interface_receptor, interface_ligand = calculate_dfire(receptor, receptor_coordinates,
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ligand, ligand_coordinates,
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self.potential.dfire_dist_to_bins,
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self.potential.dfire_energy
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self.potential.dfire_energy,
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interface_cutoff=self.cutoff)
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if len(receptor.restraints) and not len(ligand.restraints):

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