from . import fileio
from . import workflow
# Initialize module-level logger
from gmxapi import logger as root_logger
logger = root_logger.getChild('mdrun')
logger.info('Importing {}'.format(__name__))
# Output in the gmxapi.operation Context.
# TODO: Consider using a single base class for the DataProxy, but have distinct
# data descriptor behavior (or different descriptor implementations in different
# subclasses) so that static code inspection can more easily determine the
# attributes of the data proxies.
_output_descriptors = (_op.OutputDataDescriptor('_work_dir', str),
_op.OutputDataDescriptor('trajectory', str),
_op.OutputDataDescriptor('parameters', dict))
_publishing_descriptors = {
desc._name: gmxapi.operation.Publisher(desc._name, desc._dtype)
for desc in _output_descriptors
}
_output = _op.OutputCollectionDescription(**{
descriptor._name: descriptor._dtype
for descriptor in _output_descriptors
})
class OutputDataProxy(_op.DataProxyBase, descriptors=_output_descriptors):
"""Implement the 'output' attribute of MDRun operations."""
class OutputDataProxy(
_op.DataProxyBase,
descriptors={'_work_dir': _op.OutputDataDescriptor('_work_dir', str)}):
"""Implement the 'output' attribute of MDRun operations."""
import gmxapi
import gmxapi.abc
import gmxapi.exceptions
import gmxapi.operation as _op
import gmxapi.typing
from gmxapi.operation import InputCollectionDescription
from .abc import ModuleObject
# Initialize module-level logger
from gmxapi import logger as root_logger
logger = root_logger.getChild('modify_input')
logger.info('Importing {}'.format(__name__))
_output_descriptors = (
_op.OutputDataDescriptor('_simulation_input', str),
_op.OutputDataDescriptor('parameters', dict)
)
_publishing_descriptors = {desc._name: gmxapi.operation.Publisher(desc._name, desc._dtype) for desc in
_output_descriptors}
_output = _op.OutputCollectionDescription(**{descriptor._name: descriptor._dtype for descriptor in
_output_descriptors})
class OutputDataProxy(ModuleObject,
_op.DataProxyBase,
descriptors=_output_descriptors):
"""Implement the 'output' attribute of ReadTpr operations."""
def __init__(self, *args, **kwargs):
_op.DataProxyBase.__init__(self, *args, **kwargs)
from . import fileio
from . import workflow
# Initialize module-level logger
from gmxapi import logger as root_logger
logger = root_logger.getChild('mdrun')
logger.info('Importing {}'.format(__name__))
# Output in the gmxapi.operation Context.
# TODO: Consider using a single base class for the DataProxy, but have distinct
# data descriptor behavior (or different descriptor implementations in different
# subclasses) so that static code inspection can more easily determine the
# attributes of the data proxies.
_output_descriptors = (_op.OutputDataDescriptor('_work_dir', str),
_op.OutputDataDescriptor('trajectory', str))
_publishing_descriptors = {
desc._name: gmxapi.operation.Publisher(desc._name, desc._dtype)
for desc in _output_descriptors
}
_output = _op.OutputCollectionDescription(**{
descriptor._name: descriptor._dtype
for descriptor in _output_descriptors
})
class OutputDataProxy(_op.DataProxyBase, descriptors=_output_descriptors):
"""Implement the 'output' attribute of MDRun operations."""