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import logging
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import numpy as np
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from paprika.utils import override_dict
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logger = logging.getLogger(__name__)

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class Simulation(object):
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    """
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    A wrapper that can be used to set AMBER simulation parameters .
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    A wrapper that can be used to set AMBER simulation parameters.
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    """
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    @property
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    @property
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    def restraint_file(self):
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        """os.PathLike: The file containing NMR-style restraints for AMBER."""
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        """os.PathLike: The file containing NMR-style restraints for AMBER.
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        .. note ::
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            When running AMBER simulations, you can only use either an AMBER NMR-style
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            restraints or a Plumed-style restraints and not both.
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        """
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        return self._restraint_file
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    @restraint_file.setter
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    @property
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    def plumed_file(self) -> str:
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        """str: The name of the Plumed-style restraints file."""
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        """os.PathLike: The name of the Plumed-style restraints file for AMBER.
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        .. note ::
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            When running AMBER simulations, you can only use either an AMBER NMR-style
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            restraints or a Plumed-style restraints and not both.
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        """
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        return self._plumed_file
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    @plumed_file.setter
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                    ),
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                ]
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            # Check restraints file
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            if self.restraint_file and self.plumed_file:
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                raise Exception(
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                    "Cannot use both NMR-style and Plumed-style restraints at the same time."
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                )
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            # _amber_write_input_file(self.path+'/'+self.input, self.min, title='GB Minimization.')
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            self._amber_write_input_file()
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Files Coverage
paprika 77.22%
setup.py 16.08%
Project Totals (30 files) 74.04%
869.2
TRAVIS_PYTHON_VERSION=3.6
TRAVIS_OS_NAME=linux
870.2
TRAVIS_PYTHON_VERSION=3.6
TRAVIS_OS_NAME=linux
870.1
TRAVIS_OS_NAME=osx
869.1
TRAVIS_OS_NAME=osx
1
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comment:
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