Query objects

class mrsimulator.method.query.TransitionQuery(*, name: str = None, description: str = None, label: str = None, property_units: Dict = {}, ch1: Optional[SymmetryQuery] = SymmetryQuery(name=None, description=None, label=None, property_units={}, P=[0], D=None, F=None, transitions=None), ch2: Optional[SymmetryQuery] = None, ch3: Optional[SymmetryQuery] = None)

Bases: Parseable

TransitionQuery class for querying transition symmetry function.

ch1

An optional SymmetryQuery object for querying symmetry functions at channel index 0 of the method’s channels array.”

Type:

Optional[mrsimulator.method.query.SymmetryQuery]

ch2

An optional SymmetryQuery object for querying symmetry functions at channel index 1 of the method’s channels array.”

Type:

Optional[mrsimulator.method.query.SymmetryQuery]

ch3

An optional SymmetryQuery object for querying symmetry functions at channel index 2 of the method’s channels array.”

Type:

Optional[mrsimulator.method.query.SymmetryQuery]

Example

>>> query = TransitionQuery(ch1={'P': [1], 'D': [0]}, ch2={'P': [-1]})

static cartesian_product_indexing(combinations)

Return Cartesian product of indexes

combination(isotopes, channels)

Combinations of TransitionQuery based on the number of sites per channel.

Parameters:

• isotopes ((list)) – List of isotope symbols, [‘29Si , ‘13C’, ‘13C’, ‘1H’].

• channels ((int)) – List of method channels, [‘29Si , ‘13C’].

json(exclude={}, units=True) → dict

Parse the class object to a JSON compliant python dictionary object.

Parameters:

• exclude – Set of keys that will be excluded from the result.

• units – If true, the attribute value is a physical quantity expressed as a string with a number and a unit, else a float.

Returns: dict

classmethod parse_dict_with_units(json_dict: dict)

Parse the physical quantity from a dictionary representation of the class object, where the physical quantity is expressed as a string with a number and a unit.

Parameters:

json_dict (dict) – A required python dict object.

reduced_dict(exclude={}) → dict

Returns a reduced dictionary representation of the class object by removing all key-value pair corresponding to keys listed in the exclude argument, and keys with value as None.

Parameters:

exclude – A list of keys to exclude from the dictionary.

Return: A dict.

class mrsimulator.method.query.SymmetryQuery(*, name: str = None, description: str = None, label: str = None, property_units: Dict = {}, P: List[int] = [0], D: List[int] = None, F: List[float] = None, transitions: List[Transition] = None)

Bases: Parseable

Base SymmetryQuery class.

P

A list of p symmetry functions per site. Here p = Δm = \(m_f - m_i\) is the difference between the spin quantum numbers of the final and initial states.

Example

>>> method = Method(channels=['1H'], spectral_dimensions=[{"events": [
...     {"fraction": 1}
... ]}])
>>> method.spectral_dimensions[0].events[0].transition_queries[0].ch1.P = [-1]

Type:

List[int]

D

A list of d symmetry functions per site. Here d = \(m_f^2 - m_i^2\) is the difference between the square of the spin quantum numbers of the final and initial states.

Example

>>> method.spectral_dimensions[0].events[0].transition_queries[0].ch1.D = [0]

Type:

List[int]

json(exclude={}, units=True) → dict

Parse the class object to a JSON compliant python dictionary object.

Parameters:

• exclude – Set of keys that will be excluded from the result.

• units – If true, the attribute value is a physical quantity expressed as a string with a number and a unit, else a float.

Returns: dict

classmethod parse_dict_with_units(json_dict: dict)

Parse the physical quantity from a dictionary representation of the class object, where the physical quantity is expressed as a string with a number and a unit.

Parameters:

json_dict (dict) – A required python dict object.

query_combination(symmetry, n_site_at_channel_id)

Combination of symmetry query based on the number of sites in given channel.

Parameters:

• symmetry ((str)) – The symmetry element, ‘P’ or ‘D’.

• n_site_at_channel ((int)) – Number of sites for the given channel.

Example

Consider the following

query = {P: [-1], D: [1]} n_isotopes = [3] channels = [‘A’]

then, 1. P query will expand to [-1, 0, 0], [0, -1, 0], and [0, 0, -1] combinations 2. D query will expand to [1, 0, 0], [0, 1, 0], and [0, 0, 1] combinations

reduced_dict(exclude={}) → dict

Returns a reduced dictionary representation of the class object by removing all key-value pair corresponding to keys listed in the exclude argument, and keys with value as None.

Parameters:

exclude – A list of keys to exclude from the dictionary.

Return: A dict.

class mrsimulator.method.query.MixingQuery(*, name: str = None, description: str = None, label: str = None, property_units: Dict = {}, ch1: Optional[RotationQuery] = None, ch2: Optional[RotationQuery] = None, ch3: Optional[RotationQuery] = None)

Bases: Parseable

MixingQuery class for querying transition mixing between events.

ch1

An optional RotationQuery object for channel at index 0 of method’s channels.”

Type:

Optional[mrsimulator.method.query.RotationQuery]

ch2

An optional RotationQuery object for channel at index 1 of method’s channels.”

Type:

Optional[mrsimulator.method.query.RotationQuery]

ch3

An optional RotationQuery object for channel at index 2 of method’s channels.”

Type:

Optional[mrsimulator.method.query.RotationQuery]

Example

>>> query = MixingQuery(ch1={"angle": 1.570796, "phase": 3.141593})

property channels: List[RotationQuery]

Returns an ordered list of all channels

json(exclude={}, units=True) → dict

Parse the class object to a JSON compliant python dictionary object.

Parameters:

• exclude – Set of keys that will be excluded from the result.

• units – If true, the attribute value is a physical quantity expressed as a string with a number and a unit, else a float.

Returns: dict

classmethod parse_dict_with_units(py_dict)

Parse the physical quantity from a dictionary representation of the Method object, where the physical quantity is expressed as a string with a number and a unit.

Parameters:

py_dict (dict) – A python dict representation of the Method object.

Returns:

A Method object.

reduced_dict(exclude={}) → dict

Returns a reduced dictionary representation of the class object by removing all key-value pair corresponding to keys listed in the exclude argument, and keys with value as None.

Parameters:

exclude – A list of keys to exclude from the dictionary.

Return: A dict.

class mrsimulator.method.query.RotationQuery(*, name: str = None, description: str = None, label: str = None, property_units: Dict = {'angle': 'rad', 'phase': 'rad'}, angle: ConstrainedFloatValue = 0.0, phase: float = 0.0)

Bases: Parseable

Base RotationQuery class.

angle

The rf rotation angle in units of radians.

Type:

float

phase

The rf rotation phase in units of radians.

Type:

float

json(exclude={}, units=True) → dict

Parse the class object to a JSON compliant python dictionary object.

Parameters:

• exclude – Set of keys that will be excluded from the result.

• units – If true, the attribute value is a physical quantity expressed as a string with a number and a unit, else a float.

Returns: dict

classmethod parse_dict_with_units(json_dict: dict)

Parse the physical quantity from a dictionary representation of the class object, where the physical quantity is expressed as a string with a number and a unit.

Parameters:

json_dict (dict) – A required python dict object.

reduced_dict(exclude={}) → dict

Returns a reduced dictionary representation of the class object by removing all key-value pair corresponding to keys listed in the exclude argument, and keys with value as None.

Parameters:

exclude – A list of keys to exclude from the dictionary.

Return: A dict.

class mrsimulator.method.query.MixingEnum(value)

Bases: Enum

Enumerations for defining common mixing queries. The enumerations are as follows:

TotalMixing

Setting query attribute to TotalMixing causes all transitions in one spectral event to all other transitions. This is the same behavior when no MixingEvent is defined between SpectralEvents.

Type:

str

NoMixing

Defines mixing query where no pathways connect

Type:

mrsimulator.method.query.MixingQuery

Example

The query attribute of the MixingEvent can be set to the Enum itself or a string representing the Enum.

>>> from mrsimulator.method import MixingEvent
>>> from mrsimulator.method.query import MixingEnum
>>> # From Enum object
>>> total_mix = MixingEvent(query=MixingEnum.TotalMixing)
>>> no_mix = MixingEvent(query=MixingEnum.NoMixing)
>>> # From string representing Enum
>>> total_mix = MixingEvent(query="TotalMixing")
>>> no_mix = MixingEvent(query="NoMixing")

classmethod allowed_enums()

Returns list of str corresponding to all valid enumerations