units.py

# -*- coding: utf-8 -*-
""" The units module provides the following attributes:

- ``chempy.units.default_units``
- ``chempy.units.default_constants``
- ``chempy.units.SI_base_registry``

together with some functions.

Currently `quantities <https://pypi.python.org/pypi/quantities>`_ is used as
the underlying package to handle units. If it is possible you should try to
only use the ``chempy.units`` module (since it is likely that ``ChemPy``
will change this backend at some point in the future). Therefore you should not
rely on any attributes of the ``Quantity`` instances (and rather use
getter & setter functions in `chempy.units`).

"""
from __future__ import (absolute_import, division, print_function)

from functools import reduce
from operator import mul

from .util.arithmeticdict import ArithmeticDict
from .util.pyutil import NameSpace, deprecated

units_library = 'quantities'  # info used for selective testing.


try:
    pq = __import__(units_library)
except ImportError:
    UncertainQuantity = None
    default_constants = None
    default_units = None
    SI_base_registry = None
    np = None
else:
    import numpy as np
    from .util._quantities import _patch_quantities
    _patch_quantities(pq)
    UncertainQuantity = pq.UncertainQuantity
    # Let us extend the underlying pq namespace with some common units in
    # chemistry
    default_constants = pq.constants

    default_units = NameSpace(pq)
    default_units.dm = default_units.decimetre = pq.UnitQuantity(
        'decimetre',  default_units.m / 10.0, u_symbol='dm')
    default_units.m3 = default_units.metre**3
    default_units.dm3 = default_units.decimetre**3
    default_units.cm3 = default_units.centimetre**3
    if not hasattr(default_units, 'molar'):
        default_units.molar = pq.UnitQuantity(
            'M',  1e3 * default_units.mole/default_units.m3,
            u_symbol='M')
    if not hasattr(default_units, 'millimolar'):
        default_units.millimolar = pq.UnitQuantity(
            'mM', 1 * default_units.mole/default_units.m3,
            u_symbol='mM')
    if not hasattr(default_units, 'micromolar'):
        default_units.micromolar = pq.UnitQuantity(
            'uM',  1e-3 * default_units.mole/default_units.m3,
            u_symbol='μM')
    if not hasattr(default_units, 'nanomolar'):
        default_units.nanomolar = pq.UnitQuantity(
            'nM', 1e-6 * default_units.mole/default_units.m3,
            u_symbol='nM')
    if not hasattr(default_units, 'molal'):
        default_units.molal = pq.UnitQuantity(
            'molal',  default_units.mole / default_units.kg,
            u_symbol='molal')
    if not hasattr(default_units, 'per100eV'):
        default_units.per100eV = pq.UnitQuantity(
            'per_100_eV',
            1/(100*default_units.eV*default_constants.Avogadro_constant),
            u_symbol='(100eV)**-1')
    if not hasattr(default_units, 'micromole'):
        default_units.micromole = pq.UnitQuantity(
            'micromole',  pq.mole/1e6,  u_symbol=u'μmol')
    if not hasattr(default_units, 'nanomole'):
        default_units.nanomole = pq.UnitQuantity(
            'nanomole',  pq.mole/1e9,  u_symbol=u'nmol')
    if not hasattr(default_units, 'kilojoule'):
        default_units.kilojoule = pq.UnitQuantity(
            'kilojoule',  1e3*pq.joule,  u_symbol='kJ')
    if not hasattr(default_units, 'kilogray'):
        default_units.kilogray = pq.UnitQuantity(
            'kilogray',  1e3*pq.gray,  u_symbol='kGy')
    if not hasattr(default_units, 'perMolar_perSecond'):
        default_units.perMolar_perSecond = 1/default_units.molar/pq.s
    if not hasattr(default_units, 'umol'):
        default_units.umol = default_units.micromole
    if not hasattr(default_units, 'umol_per_J'):
        default_units.umol_per_J = default_units.umol / pq.joule

    # unit registry data and logic:

    SI_base_registry = {
        'length': default_units.metre,
        'mass': default_units.kilogram,
        'time': default_units.second,
        'current': default_units.ampere,
        'temperature': default_units.kelvin,
        'luminous_intensity': default_units.candela,
        'amount': default_units.mole
    }


def magnitude(value):
    try:
        return value.magnitude
    except AttributeError:
        return value


def simplified(value):
    return value.simplified


def is_quantity(arg):
    if arg.__class__.__name__ == 'Quantity':
        return True  # this checks works even if quantities is not installed.
    else:
        return False


energy = ArithmeticDict(int, {'mass': 1, 'length': 2, 'time': -2})
volume = ArithmeticDict(int, {'length': 3})
concentration = {'amount': 1} - volume


def get_derived_unit(registry, key):
    """ Get the unit of a physcial quantity in a provided unit system.

    Parameters
    ----------
    registry: dict (str: unit)
        mapping 'length', 'mass', 'time', 'current', 'temperature',
        'luminous_intensity', 'amount'. If registry is ``None`` the
        function returns 1.0 unconditionally.
    key: str
        one of the registry keys or one of: 'diffusivity', 'electricalmobility',
        'permittivity', 'charge', 'energy', 'concentration', 'density',
        'radiolyticyield'.

    Examples
    --------
    >>> m, s = default_units.meter, default_units.second
    >>> get_derived_unit(SI_base_registry, 'diffusivity') == m**2/s
    True

    """
    if registry is None:
        return 1.0
    derived = {
        'diffusivity': registry['length']**2/registry['time'],
        'electrical_mobility': (registry['current']*registry['time']**2 /
                                registry['mass']),
        'permittivity': (registry['current']**2*registry['time']**4 /
                         (registry['length']**3*registry['mass'])),
        'charge': registry['current']*registry['time'],
        'energy': registry['mass']*registry['length']**2/registry['time']**2,
        'concentration': registry['amount']/registry['length']**3,
        'density': registry['mass']/registry['length']**3,
    }
    derived['diffusion'] = derived['diffusivity']  # 'diffusion' is deprecated
    derived['radiolytic_yield'] = registry['amount']/derived['energy']
    derived['doserate'] = derived['energy']/registry['mass']/registry['time']
    derived['linear_energy_transfer'] = derived['energy']/registry['length']

    try:
        return derived[key]
    except KeyError:
        return registry[key]


def unit_registry_to_human_readable(unit_registry):
    """ Serialization of a unit registry. """
    if unit_registry is None:
        return None
    new_registry = {}
    for k in SI_base_registry:
        if unit_registry[k] is 1:
            new_registry[k] = 1, 1
        else:
            dim_list = list(unit_registry[k].dimensionality)
            if len(dim_list) != 1:
                raise TypeError("Compound units not allowed: {}".format(
                    dim_list))
            u_symbol = dim_list[0].u_symbol
            new_registry[k] = float(unit_registry[k]), u_symbol
    return new_registry


def _latex_from_dimensionality(dim):
    # see https://github.com/python-quantities/python-quantities/issues/148
    from quantities.markup import format_units_latex
    return format_units_latex(dim, mult=r'\\cdot')


def latex_of_unit(quant):
    """ Returns LaTeX reperesentation of the unit of a quantity

    Examples
    --------
    >>> print(latex_of_unit(1/default_units.kelvin))
    \\mathrm{\\frac{1}{K}}

    """
    return _latex_from_dimensionality(quant.dimensionality).strip('$')


def unicode_of_unit(quant):
    """ Returns unicode reperesentation of the unit of a quantity

    Examples
    --------
    >>> print(unicode_of_unit(1/default_units.kelvin))
    1/K

    """
    return quant.dimensionality.unicode


def html_of_unit(quant):
    """ Returns HTML reperesentation of the unit of a quantity

    Examples
    --------
    >>> print(html_of_unit(2*default_units.m**2))
    m<sup>2</sup>

    """
    return quant.dimensionality.html


def unit_registry_from_human_readable(unit_registry):
    """ Deserialization of unit_registry. """
    if unit_registry is None:
        return None
    new_registry = {}
    for k in SI_base_registry:
        factor, u_symbol = unit_registry[k]
        if u_symbol == 1:
            unit_quants = [1]
        else:
            unit_quants = list(pq.Quantity(0, u_symbol).dimensionality.keys())

        if len(unit_quants) != 1:
            raise TypeError("Unkown UnitQuantity: {}".format(unit_registry[k]))
        else:
            new_registry[k] = factor*unit_quants[0]
    return new_registry


# Abstraction of underlying package providing units and dimensional analysis:

def is_unitless(expr):
    """ Returns ``True`` if ``expr`` is unitless, otherwise ``False``

    Examples
    --------
    >>> is_unitless(42)
    True
    >>> is_unitless(42*default_units.kilogram)
    False

    """
    if hasattr(expr, 'dimensionality'):
        return expr.simplified.dimensionality == pq.dimensionless.dimensionality
    if isinstance(expr, dict):
        return all(is_unitless(_) for _ in expr.values())
    elif isinstance(expr, (tuple, list)):
        return all(is_unitless(_) for _ in expr)
    return True


def unit_of(expr, simplified=False):
    """ Returns the unit of a quantity

    Examples
    --------
    >>> unit_of(42*pq.second) == unit_of(12*pq.second)
    True
    >>> unit_of(42)
    1

    """
    if isinstance(expr, (tuple, list)):
        return unit_of(uniform(expr)[0], simplified)
    elif isinstance(expr, dict):
        return unit_of(list(uniform(expr).values())[0], simplified)

    try:
        if simplified:
            return expr.units.simplified
        else:
            return expr.units
    except AttributeError:
        return 1


def rescale(value, unit):
    try:
        return value.rescale(unit)
    except AttributeError:
        if unit == 1:
            return value
        else:
            raise


def to_unitless(value, new_unit=None):
    """ Nondimensionalization of a quantity.

    Parameters
    ----------
    value: quantity
    new_unit: unit

    Examples
    --------
    >>> '%.1g' % to_unitless(1*default_units.metre, default_units.nm)
    '1e+09'
    >>> '%.1g %.1g' % tuple(to_unitless([1*default_units.m, 1*default_units.mm], default_units.nm))
    '1e+09 1e+06'

    """
    if new_unit is None:
        new_unit = pq.dimensionless

    if isinstance(value, (list, tuple)):
        return np.array([to_unitless(elem, new_unit) for elem in value])
    elif isinstance(value, np.ndarray) and not hasattr(value, 'rescale'):
        if is_unitless(new_unit) and new_unit == 1 and value.dtype != object:
            return value
        return np.array([to_unitless(elem, new_unit) for elem in value])
    elif isinstance(value, dict):
        new_value = dict(value.items())  # value.copy()
        for k in value:
            new_value[k] = to_unitless(value[k], new_unit)
        return new_value
    elif isinstance(value, (int, float)) and new_unit is 1 or new_unit is None:
        return value
    elif isinstance(value, str):
        raise ValueError("str not supported")
    else:
        try:
            try:
                result = (value*pq.dimensionless/new_unit).rescale(pq.dimensionless)
            except AttributeError:
                if new_unit == pq.dimensionless:
                    return value
                else:
                    raise
            else:
                if result.ndim == 0:
                    return float(result)
                else:
                    return np.asarray(result)
        except TypeError:
            return np.array([to_unitless(elem, new_unit) for elem in value])


def uniform(container):
    """ Turns a list, tuple or dict with mixed units into one with uniform units.

    Parameters
    ----------
    container : tuple, list or dict

    Examples
    --------
    >>> km, m = default_units.kilometre, default_units.metre
    >>> uniform(dict(a=3*km, b=200*m))  # doctest: +SKIP
    {'b': array(200.0) * m, 'a': array(3000.0) * m}

    """
    if isinstance(container, (tuple, list)):
        unit = unit_of(container[0])
    elif isinstance(container, dict):
        unit = unit_of(list(container.values())[0])
        return container.__class__([(k, to_unitless(v, unit)*unit) for k, v in container.items()])
    else:
        return container
    return to_unitless(container, unit)*unit


def get_physical_dimensionality(value):
    if is_unitless(value):
        return {}
    _quantities_mapping = {
        pq.UnitLength: 'length',
        pq.UnitMass: 'mass',
        pq.UnitTime: 'time',
        pq.UnitCurrent: 'current',
        pq.UnitTemperature: 'temperature',
        pq.UnitLuminousIntensity: 'luminous_intensity',
        pq.UnitSubstance: 'amount'
    }
    return {_quantities_mapping[k.__class__]: v for k, v
            in uniform(value).simplified.dimensionality.items()}

get_physical_quantity = deprecated(
    use_instead=get_physical_dimensionality,
    will_be_missing_in='0.8.0'
)(get_physical_dimensionality)


def _get_unit_from_registry(dimensionality, registry):
    return reduce(mul, [registry[k]**v for k, v in dimensionality.items()])


def default_unit_in_registry(value, registry):
    _dimensionality = get_physical_quantity(value)
    if _dimensionality == {}:
        return 1
    return _get_unit_from_registry(_dimensionality, registry)


def unitless_in_registry(value, registry):
    _default_unit = default_unit_in_registry(value, registry)
    return to_unitless(value, _default_unit)


# NumPy like functions for compatibility:

def compare_equality(a, b):
    """ Returns True if two arguments are equal.

    Both arguments need to have the same dimensionality.

    Parameters
    ----------
    a : quantity
    b : quantity

    Examples
    --------
    >>> km, m = default_units.kilometre, default_units.metre
    >>> compare_equality(3*km, 3)
    False
    >>> compare_equality(3*km, 3000*m)
    True

    """
    # Work around for https://github.com/python-quantities/python-quantities/issues/146
    try:
        a + b
    except TypeError:
        # We might be dealing with e.g. None (None + None raises TypeError)
        try:
            len(a)
        except TypeError:
            # Assumed scalar
            return a == b
        else:
            if len(a) != len(b):
                return False
            return all(compare_equality(_a, _b) for _a, _b in zip(a, b))
    except ValueError:
        return False
    else:
        return a == b


def allclose(a, b, rtol=1e-8, atol=None):
    """ Analogous to ``numpy.allclose``. """
    try:
        d = abs(a - b)
    except Exception:
        try:
            if len(a) == len(b):
                return all(allclose(_a, _b, rtol, atol) for _a, _b in zip(a, b))
            else:
                return False
        except Exception:
            return False
    lim = abs(a)*rtol
    if atol is not None:
        lim += atol

    try:
        len(d)
    except TypeError:
        return d <= lim
    else:
        try:
            len(lim)
        except TypeError:
            return np.all([_d <= lim for _d in d])
        else:
            return np.all([_d <= _lim for _d, _lim in zip(d, lim)])


def linspace(start, stop, num=50):
    """ Analogous to ``numpy.linspace``.

    Examples
    --------
    >>> abs(linspace(2, 8, num=3)[1] - 5) < 1e-15
    True

    """

    # work around for quantities v0.10.1 and NumPy
    unit = unit_of(start)
    start_ = to_unitless(start, unit)
    stop_ = to_unitless(stop, unit)
    return np.linspace(start_, stop_, num)*unit


def logspace_from_lin(start, stop, num=50):
    """ Logarithmically spaced data points

    Examples
    --------
    >>> abs(logspace_from_lin(2, 8, num=3)[1] - 4) < 1e-15
    True

    """
    unit = unit_of(start)
    start_ = np.log2(to_unitless(start, unit))
    stop_ = np.log2(to_unitless(stop, unit))
    return np.exp2(np.linspace(start_, stop_, num))*unit


def _sum(iterable):
    try:
        result = next(iterable)
    except TypeError:
        result = iterable[0]
        for elem in iterable[1:]:
            result += elem
        return result
    else:
        try:
            while True:
                result += next(iterable)
        except StopIteration:
            return result
        else:
            raise ValueError("Not sure how this point was reached")


class Backend(object):
    """ Wrapper around modules such as numpy and math

    Instances of Backend wraps a module, e.g. `numpy` and ensures that
    arguments passed on are unitless, i.e. it raises an error if a
    transcendental function is used with quantities with units.

    Parameters
    ----------
    underlying_backend : module, str or tuple of str
        e.g. 'numpy' or ('sympy', 'math')

    Examples
    --------
    >>> import math
    >>> km, m = default_units.kilometre, default_units.metre
    >>> math.exp(3*km) == math.exp(3*m)
    True
    >>> be = Backend('math')
    >>> be.exp(3*km)
    Traceback (most recent call last):
        ...
    ValueError: Unable to convert between units of "km" and "dimensionless"
    >>> import numpy as np
    >>> np.sum([1000*pq.metre/pq.kilometre, 1])
    1001.0
    >>> be_np = Backend(np)
    >>> be_np.sum([[1000*pq.metre/pq.kilometre, 1], [3, 4]], axis=1)
    array([2., 7.])

    """

    def __init__(self, underlying_backend=('numpy', 'math')):
        if isinstance(underlying_backend, tuple):
            for name in underlying_backend:
                try:
                    self.be = __import__(name)
                except ImportError:
                    continue
                else:
                    break
            else:
                raise ValueError("Could not import any of %s" %
                                 str(underlying_backend))
        elif isinstance(underlying_backend, str):
            self.be = __import__(underlying_backend)
        else:
            self.be = underlying_backend

    def __getattr__(self, attr):
        be_attr = getattr(self.be, attr)
        if callable(be_attr):
            return lambda *args, **kwargs: be_attr(*map(to_unitless, args), **kwargs)
        else:
            return be_attr


# TODO: decide whether to deprecate in favor of "number_to_scientific_latex"?
def format_string(value, precision='%.5g', tex=False):
    """ Formats a scalar with unit as two strings

    Parameters
    ----------
    value: float with unit
    precision: str
    tex: bool
       LaTeX formatted or not? (no '$' signs)

    Examples
    --------
    >>> print(' '.join(format_string(0.42*default_units.mol/default_units.decimetre**3)))
    0.42 mol/decimetre**3
    >>> print(' '.join(format_string(2/default_units.s, tex=True)))
    2 \\mathrm{\\frac{1}{s}}

    """
    if tex:
        unit_str = latex_of_unit(value)
    else:
        from quantities.markup import config
        attr = 'unicode' if config.use_unicode else 'string'
        unit_str = getattr(value.dimensionality, attr)
    return precision % float(value.magnitude), unit_str


def concatenate(arrays, **kwargs):
    """ Patched version of numpy.concatenate

    Examples
    --------
    >>> from chempy.units import default_units as u
    >>> all(concatenate(([2, 3]*u.s, [4, 5]*u.s)) == [2, 3, 4, 5]*u.s)
    True

    """
    unit = unit_of(arrays[0])
    result = np.concatenate([to_unitless(arr, unit) for arr in arrays], **kwargs)
    return result*unit


def tile(array, *args, **kwargs):
    """ Parched version of numpy.tile """
    try:
        elem = array[0, ...]
    except TypeError:
        elem = array[0]

    unit = unit_of(elem)
    result = np.tile(to_unitless(array, unit), *args, **kwargs)
    return result*unit


def polyfit(x, y, deg, **kwargs):
    u_x = unit_of(x[0])
    u_y = unit_of(y[0])
    _x, _y = to_unitless(x, u_x), to_unitless(y, u_y)
    p = np.polyfit(_x, _y, deg)
    return [v*u_y*u_x**(i-deg) for i, v in enumerate(p)]


def polyval(p, x):
    try:
        u_x = unit_of(x[0])
    except (TypeError, IndexError):
        u_x = unit_of(x)
    u_y = unit_of(p[-1])
    deg = len(p) - 1
    _p = [to_unitless(v, u_y*u_x**(i-deg)) for i, v in enumerate(p)]
    _x = to_unitless(x, u_x)
    _y = np.polyval(_p, _x)
    return _y*u_y

patched_numpy = NameSpace(np)
patched_numpy.allclose = allclose
patched_numpy.concatenate = concatenate
patched_numpy.linspace = linspace
patched_numpy.tile = tile
patched_numpy.polyfit = polyfit
patched_numpy.polyval = polyval