<reponame>rajkubp020/helloword
"""Contains fundamental constants in atomic units.

Copyright (C) 2013, <NAME> and <NAME>

This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.

This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 
GNU General Public License for more details.

You should have received a copy of the GNU General Public License
along with this program. If not, see <http.//www.gnu.org/licenses/>.


Classes:
   Constants: Class whose members are fundamental constants.
   Elements: Class which contains the mass of different elements
   Units: Class which contains the methods needed to transform
      between different systems of units.
"""

import re
from ipi.utils.messages import verbosity, info

__all__ = ['Constants', 'Elements', 'unit_to_internal', 'unit_to_user']


class Constants:
   """Class whose members are fundamental constants.

   Attributes:
      kb: Boltzmann constant.
      hbar: Reduced Planck's constant.
      amu: Atomic mass unit.
   """

   kb = 1.0
   hbar = 1.0
   amu = 1822.8885


class Elements(dict):
   """Class which contains the mass of different elements.

   Attributes:
      mass_list: A dictionary containing the masses of different elements.
         Has the form {"label": Mass in a.m.u.}. Note that the generic "X"
         label is assumed to be an electron.
   """

   mass_list={
      "X"   :    1.0000/Constants.amu,
      "H"   :   1.00794,
      "D"   :    2.0141,
      "Z"   :  1.382943, #an interpolated H-D atom, based on y=1/sqrt(m) scaling
      "H2"  :    2.0160,
      "He"  :  4.002602,
      "Li"  :    6.9410,
      "Be"  :  9.012182,
      "B"   :    10.811,
      "C"   :   12.0107,
      "N"   :  14.00674,
      "O"   :   15.9994,
      "F"   : 18.998403,
      "Ne"  :   20.1797,
      "Na"  : 22.989770,
      "Mg"  :   24.3050,
      "Al"  : 26.981538,
      "Si"  :   28.0855,
      "P"   : 30.973761,
      "S"   :    32.066,
      "Cl"  :   35.4527,
      "Ar"  :   39.9480,
      "K"   :   39.0983,
      "Ca"  :    40.078,
      "Sc"  : 44.955910,
      "Ti"  :    47.867,
      "V"   :   50.9415,
      "Cr"  :   51.9961,
      "Mn"  : 54.938049,
      "Fe"  :    55.845,
      "Co"  : 58.933200,
      "Ni"  :   58.6934,
      "Cu"  :    63.546,
      "Zn"  :     65.39,
      "Ga"  :    69.723,
      "Ge"  :     72.61,
      "As"  :  74.92160,
      "Se"  :     78.96,
      "Br"  :    79.904,
      "Kr"  :     83.80,
      "Rb"  :   85.4678,
      "Sr"  :     87.62,
      "Y"   :  88.90585,
      "Zr"  :    91.224,
      "Nb"  :  92.90638,
      "Mo"  :     95.94,
      "Tc"  :        98,
      "Ru"  :    101.07,
      "Rh"  : 102.90550,
      "Pd"  :    106.42,
      "Ag"  :  107.8682,
      "Cd"  :   112.411,
      "In"  :   114.818,
      "Sn"  :   118.710,
      "Sb"  :   121.760,
      "Te"  :    127.60,
      "I"   : 126.90447,
      "Xe"  :    131.29,
      "Cs"  : 132.90545,
      "Ba"  :   137.327,
      "La"  :  138.9055,
      "Ce"  :   140.166,
      "Pr"  : 140.90765,
      "Nd"  :    144.24,
      "Pm"  :       145,
      "Sm"  :    150.36,
      "Eu"  :   151.964,
      "Gd"  :    157.25,
      "Tb"  : 158.92534,
      "Dy"  :    162.50,
      "Ho"  : 164.93032,
      "Er"  :    167.26,
      "Tm"  : 168.93241,
      "Yb"  :    173.04,
      "Lu"  :   174.967,
      "Hf"  :    178.49,
      "Ta"  :  180.9479,
      "W"   :    183.84,
      "Re"  :   186.207,
      "Os"  :    190.23,
      "Ir"  :   192.217,
      "Pt"  :   195.078,
      "Au"  : 196.96655,
      "Hg"  :    200.59,
      "Tl"  :  204.3833,
      "Pb"  :     207.2,
      "Bi"  : 208.98038,
      "Po"  :       209,
      "At"  :       210,
      "Rn"  :       222,
      "Fr"  :       223,
      "Ra"  :       226,
      "Ac"  :       227,
      "Th"  :  232.0381,
      "Pa"  : 231.03588,
      "U"   :  238.0289,
      "Np"  :       237,
      "Pu"  :       244,
      "Am"  :       243,
      "Cm"  :       247,
      "Bk"  :       247,
      "Cf"  :       251,
      "Es"  :       252,
      "Fm"  :       257,
      "Md"  :       258,
      "No"  :       259,
      "Lr"  :       262,
      "Rf"  :       267,
      "Db"  :       268,
      "Sg"  :       269,
      "Bh"  :       270,
      "Hs"  :       269,
      "Mt"  :       278,
      "Ds"  :       281,
      "Rg"  :       280,
      "Cn"  :       285,
      "Uut" :       286,
      "Fl"  :       289,
      "Uup" :       288,
      "Lv"  :       293,
      "Uus" :       294,
      "Uuo" :       294
   }

   @classmethod
   def mass(cls, label):
      """Function to access the mass_list attribute.

      Note that this does not require an instance of the Elements class to be
      created, as this is a class method. Therefore using Elements.mass(label)
      will give the mass of the element with the atomic symbol given by label.

      Args:
         label: The atomic symbol of the atom whose mass is required.

      Returns:
         A float giving the mass of the atom with atomic symbol label.
      """

      try:
         return cls.mass_list[label]*Constants.amu
      except KeyError:
         info("Unknown element given, you must specify the mass", verbosity.low)
         return -1.0

# these are the conversion FROM the unit stated to internal (atomic) units
UnitMap = {
   "undefined": {
      ""             : 1.00
      },
   "energy":   {
      ""             : 1.00,
      "atomic_unit"  : 1.00,
      "electronvolt" : 0.036749326,
      "j/mol"        : 0.00000038087989,
      "cal/mol"      : 0.0000015946679,
      "kelvin"       : 3.1668152e-06
      },
   "temperature":   {
      ""             : 1.00,
      "atomic_unit"  : 1.00,
      "kelvin"       : 3.1668152e-06
      },
   "time":     {
      ""             : 1.00,
      "atomic_unit"  : 1.00,
      "second"       : 4.1341373e+16
      },
   "frequency" :   {   # NB Internally, ANGULAR frequencies are used.
      ""             : 1.00,
      "atomic_unit"  : 1.00,
      "inversecm"    : 4.5563353e-06,
      "hertz*rad"    : 2.4188843e-17,
      "hertz"        : 1.5198298e-16
      },
   "ms-momentum" :   {   # TODO fill up units here (mass-scaled momentum)
      ""             : 1.00,
      "atomic_unit"  : 1.00
      },
   "length" :     {
      ""             : 1.00,
      "atomic_unit"  : 1.00,
      "angstrom"     : 1.8897261,
      "meter"        : 1.8897261e+10
      },
   "volume" :     {
      ""             : 1.00,
      "atomic_unit"  : 1.00,
      "angstrom3"    : 6.748334231,
      },
   "velocity":    {
      ""            : 1.00,
      "atomic_unit" : 1.00,
      "m/s"         : 4.5710289e-7
      },
   "momentum":    {
      ""             : 1.00,
      "atomic_unit"  : 1.00
      },
   "mass":        {
      ""             : 1.00,
      "atomic_unit"  : 1.00,
      "dalton"       : 1.00*Constants.amu,
      "electronmass" : 1.00
      },
   "pressure" :     {
      ""             : 1.00,
      "atomic_unit"  : 1.00,
      "bar"          : 3.398827377e-9,
      "atmosphere"   : 3.44386184e-9,
      "pascal"       : 3.398827377e-14
      },
   "density" : {
      ""             : 1.00,
      "atomic_unit"  : 1.00,
      "g/cm3"        : 162.67263
      },
    "force" : {
      ""             : 1.00,
      "atomic_unit"  : 1.00,
      "newton"       : 12137805
      }

}

# a list of magnitude prefixes
UnitPrefix = {
   "" : 1.0,
   "yotta" : 1e24, "zetta" : 1e21, "exa" : 1e18, "peta" : 1e15,
   "tera" : 1e12, "giga" : 1e9, "mega" : 1e6, "kilo" : 1e3,
   "milli" : 1e-3, "micro" : 1e-6, "nano" : 1e-9, "pico" : 1e-12,
   "femto" : 1e-15, "atto" : 1e-18, "zepto" : 1e-21, "yocto" : 1e-24
}

# builds a RE to match prefix and split out the base unit
UnitPrefixRE = ""
for key in UnitPrefix:
   UnitPrefixRE = UnitPrefixRE + key + "|"
UnitPrefixRE = " *(" + UnitPrefixRE[1:] + ")(.*) *"
UnitPrefixRE = re.compile(UnitPrefixRE)

########################################################################
#  Atomic units are used EVERYWHERE internally. In order to quickly    #
#  interface with any "outside" unit, we set up a simple conversion    #
#  library.                                                            #
########################################################################

def unit_to_internal(family, unit, number):
   """Converts a number of given dimensions and units into internal units.

   Args:
      family: The dimensionality of the number.
      unit: The units 'number' is originally in.
      number: The value of the parameter in the units 'unit'.

   Returns:
      The number in internal units.

   Raises:
      ValueError: Raised if the user specified units aren't given in the
         UnitMap dictionary.
      IndexError: Raised if the programmer specified dimensionality for the
         parameter isn't in UnitMap. Shouldn't happen, for obvious reasons.
      TypeError: Raised if the prefix is correct, but the base unit is not, in
         the user specified unit string.
   """

   if not (family == "number" or family in UnitMap):
      raise IndexError(family + " is an undefined units kind.")
   if family == "number":
      return number


   if unit == "":
      prefix = ""
      base = ""
   else:
      m = UnitPrefixRE.match(unit);
      if m is None:
         raise ValueError("Unit " + unit + " is not structured with a prefix+base syntax.")
      prefix = m.group(1)
      base = m.group(2)

   if not prefix in UnitPrefix:
      raise TypeError(prefix + " is not a valid unit prefix.")
   if not base in UnitMap[family]:
      raise TypeError(base + " is an undefined unit for kind " + family + ".")

   return number*UnitMap[family][base]*UnitPrefix[prefix]

def unit_to_user(family, unit, number):
   """Converts a number of given dimensions from internal to user units.

   Args:
      family: The dimensionality of the number.
      unit: The units 'number' should be changed to.
      number: The value of the parameter in internal units.

   Returns:
      The number in the user specified units
   """

   return number/unit_to_internal(family, unit, 1.0)

"""Contains fundamental constants in atomic units.

Copyright (C) 2013, <NAME> and <NAME>

This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.

This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 
GNU General Public License for more details.

You should have received a copy of the GNU General Public License
along with this program. If not, see <http.//www.gnu.org/licenses/>.


Classes:
   Constants: Class whose members are fundamental constants.
   Elements: Class which contains the mass of different elements
   Units: Class which contains the methods needed to transform
      between different systems of units.
"""

import re
from ipi.utils.messages import verbosity, info

__all__ = ['Constants', 'Elements', 'unit_to_internal', 'unit_to_user']


class Constants:
   """Class whose members are fundamental constants.

   Attributes:
      kb: Boltzmann constant.
      hbar: Reduced Planck's constant.
      amu: Atomic mass unit.
   """

   kb = 1.0
   hbar = 1.0
   amu = 1822.8885


class Elements(dict):
   """Class which contains the mass of different elements.

   Attributes:
      mass_list: A dictionary containing the masses of different elements.
         Has the form {"label": Mass in a.m.u.}. Note that the generic "X"
         label is assumed to be an electron.
   """

   mass_list={
      "X"   :    1.0000/Constants.amu,
      "H"   :   1.00794,
      "D"   :    2.0141,
      "Z"   :  1.382943, #an interpolated H-D atom, based on y=1/sqrt(m) scaling
      "H2"  :    2.0160,
      "He"  :  4.002602,
      "Li"  :    6.9410,
      "Be"  :  9.012182,
      "B"   :    10.811,
      "C"   :   12.0107,
      "N"   :  14.00674,
      "O"   :   15.9994,
      "F"   : 18.998403,
      "Ne"  :   20.1797,
      "Na"  : 22.989770,
      "Mg"  :   24.3050,
      "Al"  : 26.981538,
      "Si"  :   28.0855,
      "P"   : 30.973761,
      "S"   :    32.066,
      "Cl"  :   35.4527,
      "Ar"  :   39.9480,
      "K"   :   39.0983,
      "Ca"  :    40.078,
      "Sc"  : 44.955910,
      "Ti"  :    47.867,
      "V"   :   50.9415,
      "Cr"  :   51.9961,
      "Mn"  : 54.938049,
      "Fe"  :    55.845,
      "Co"  : 58.933200,
      "Ni"  :   58.6934,
      "Cu"  :    63.546,
      "Zn"  :     65.39,
      "Ga"  :    69.723,
      "Ge"  :     72.61,
      "As"  :  74.92160,
      "Se"  :     78.96,
      "Br"  :    79.904,
      "Kr"  :     83.80,
      "Rb"  :   85.4678,
      "Sr"  :     87.62,
      "Y"   :  88.90585,
      "Zr"  :    91.224,
      "Nb"  :  92.90638,
      "Mo"  :     95.94,
      "Tc"  :        98,
      "Ru"  :    101.07,
      "Rh"  : 102.90550,
      "Pd"  :    106.42,
      "Ag"  :  107.8682,
      "Cd"  :   112.411,
      "In"  :   114.818,
      "Sn"  :   118.710,
      "Sb"  :   121.760,
      "Te"  :    127.60,
      "I"   : 126.90447,
      "Xe"  :    131.29,
      "Cs"  : 132.90545,
      "Ba"  :   137.327,
      "La"  :  138.9055,
      "Ce"  :   140.166,
      "Pr"  : 140.90765,
      "Nd"  :    144.24,
      "Pm"  :       145,
      "Sm"  :    150.36,
      "Eu"  :   151.964,
      "Gd"  :    157.25,
      "Tb"  : 158.92534,
      "Dy"  :    162.50,
      "Ho"  : 164.93032,
      "Er"  :    167.26,
      "Tm"  : 168.93241,
      "Yb"  :    173.04,
      "Lu"  :   174.967,
      "Hf"  :    178.49,
      "Ta"  :  180.9479,
      "W"   :    183.84,
      "Re"  :   186.207,
      "Os"  :    190.23,
      "Ir"  :   192.217,
      "Pt"  :   195.078,
      "Au"  : 196.96655,
      "Hg"  :    200.59,
      "Tl"  :  204.3833,
      "Pb"  :     207.2,
      "Bi"  : 208.98038,
      "Po"  :       209,
      "At"  :       210,
      "Rn"  :       222,
      "Fr"  :       223,
      "Ra"  :       226,
      "Ac"  :       227,
      "Th"  :  232.0381,
      "Pa"  : 231.03588,
      "U"   :  238.0289,
      "Np"  :       237,
      "Pu"  :       244,
      "Am"  :       243,
      "Cm"  :       247,
      "Bk"  :       247,
      "Cf"  :       251,
      "Es"  :       252,
      "Fm"  :       257,
      "Md"  :       258,
      "No"  :       259,
      "Lr"  :       262,
      "Rf"  :       267,
      "Db"  :       268,
      "Sg"  :       269,
      "Bh"  :       270,
      "Hs"  :       269,
      "Mt"  :       278,
      "Ds"  :       281,
      "Rg"  :       280,
      "Cn"  :       285,
      "Uut" :       286,
      "Fl"  :       289,
      "Uup" :       288,
      "Lv"  :       293,
      "Uus" :       294,
      "Uuo" :       294
   }

   @classmethod
   def mass(cls, label):
      """Function to access the mass_list attribute.

      Note that this does not require an instance of the Elements class to be
      created, as this is a class method. Therefore using Elements.mass(label)
      will give the mass of the element with the atomic symbol given by label.

      Args:
         label: The atomic symbol of the atom whose mass is required.

      Returns:
         A float giving the mass of the atom with atomic symbol label.
      """

      try:
         return cls.mass_list[label]*Constants.amu
      except KeyError:
         info("Unknown element given, you must specify the mass", verbosity.low)
         return -1.0

# these are the conversion FROM the unit stated to internal (atomic) units
UnitMap = {
   "undefined": {
      ""             : 1.00
      },
   "energy":   {
      ""             : 1.00,
      "atomic_unit"  : 1.00,
      "electronvolt" : 0.036749326,
      "j/mol"        : 0.00000038087989,
      "cal/mol"      : 0.0000015946679,
      "kelvin"       : 3.1668152e-06
      },
   "temperature":   {
      ""             : 1.00,
      "atomic_unit"  : 1.00,
      "kelvin"       : 3.1668152e-06
      },
   "time":     {
      ""             : 1.00,
      "atomic_unit"  : 1.00,
      "second"       : 4.1341373e+16
      },
   "frequency" :   {   # NB Internally, ANGULAR frequencies are used.
      ""             : 1.00,
      "atomic_unit"  : 1.00,
      "inversecm"    : 4.5563353e-06,
      "hertz*rad"    : 2.4188843e-17,
      "hertz"        : 1.5198298e-16
      },
   "ms-momentum" :   {   # TODO fill up units here (mass-scaled momentum)
      ""             : 1.00,
      "atomic_unit"  : 1.00
      },
   "length" :     {
      ""             : 1.00,
      "atomic_unit"  : 1.00,
      "angstrom"     : 1.8897261,
      "meter"        : 1.8897261e+10
      },
   "volume" :     {
      ""             : 1.00,
      "atomic_unit"  : 1.00,
      "angstrom3"    : 6.748334231,
      },
   "velocity":    {
      ""            : 1.00,
      "atomic_unit" : 1.00,
      "m/s"         : 4.5710289e-7
      },
   "momentum":    {
      ""             : 1.00,
      "atomic_unit"  : 1.00
      },
   "mass":        {
      ""             : 1.00,
      "atomic_unit"  : 1.00,
      "dalton"       : 1.00*Constants.amu,
      "electronmass" : 1.00
      },
   "pressure" :     {
      ""             : 1.00,
      "atomic_unit"  : 1.00,
      "bar"          : 3.398827377e-9,
      "atmosphere"   : 3.44386184e-9,
      "pascal"       : 3.398827377e-14
      },
   "density" : {
      ""             : 1.00,
      "atomic_unit"  : 1.00,
      "g/cm3"        : 162.67263
      },
    "force" : {
      ""             : 1.00,
      "atomic_unit"  : 1.00,
      "newton"       : 12137805
      }

}

# a list of magnitude prefixes
UnitPrefix = {
   "" : 1.0,
   "yotta" : 1e24, "zetta" : 1e21, "exa" : 1e18, "peta" : 1e15,
   "tera" : 1e12, "giga" : 1e9, "mega" : 1e6, "kilo" : 1e3,
   "milli" : 1e-3, "micro" : 1e-6, "nano" : 1e-9, "pico" : 1e-12,
   "femto" : 1e-15, "atto" : 1e-18, "zepto" : 1e-21, "yocto" : 1e-24
}

# builds a RE to match prefix and split out the base unit
UnitPrefixRE = ""
for key in UnitPrefix:
   UnitPrefixRE = UnitPrefixRE + key + "|"
UnitPrefixRE = " *(" + UnitPrefixRE[1:] + ")(.*) *"
UnitPrefixRE = re.compile(UnitPrefixRE)

########################################################################
#  Atomic units are used EVERYWHERE internally. In order to quickly    #
#  interface with any "outside" unit, we set up a simple conversion    #
#  library.                                                            #
########################################################################

def unit_to_internal(family, unit, number):
   """Converts a number of given dimensions and units into internal units.

   Args:
      family: The dimensionality of the number.
      unit: The units 'number' is originally in.
      number: The value of the parameter in the units 'unit'.

   Returns:
      The number in internal units.

   Raises:
      ValueError: Raised if the user specified units aren't given in the
         UnitMap dictionary.
      IndexError: Raised if the programmer specified dimensionality for the
         parameter isn't in UnitMap. Shouldn't happen, for obvious reasons.
      TypeError: Raised if the prefix is correct, but the base unit is not, in
         the user specified unit string.
   """

   if not (family == "number" or family in UnitMap):
      raise IndexError(family + " is an undefined units kind.")
   if family == "number":
      return number


   if unit == "":
      prefix = ""
      base = ""
   else:
      m = UnitPrefixRE.match(unit);
      if m is None:
         raise ValueError("Unit " + unit + " is not structured with a prefix+base syntax.")
      prefix = m.group(1)
      base = m.group(2)

   if not prefix in UnitPrefix:
      raise TypeError(prefix + " is not a valid unit prefix.")
   if not base in UnitMap[family]:
      raise TypeError(base + " is an undefined unit for kind " + family + ".")

   return number*UnitMap[family][base]*UnitPrefix[prefix]

def unit_to_user(family, unit, number):
   """Converts a number of given dimensions from internal to user units.

   Args:
      family: The dimensionality of the number.
      unit: The units 'number' should be changed to.
      number: The value of the parameter in internal units.

   Returns:
      The number in the user specified units
   """

   return number/unit_to_internal(family, unit, 1.0)
Contains fundamental constants in atomic units.  Copyright (C) 2013, <NAME> and <NAME>  This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.  This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the  GNU General Public License for more details.  You should have received a copy of the GNU General Public License along with this program. If not, see <http.//www.gnu.org/licenses/>.   Classes:    Constants: Class whose members are fundamental constants.    Elements: Class which contains the mass of different elements    Units: Class which contains the methods needed to transform       between different systems of units. Class whose members are fundamental constants.     Attributes:       kb: Boltzmann constant.       hbar: Reduced Planck's constant.       amu: Atomic mass unit. Class which contains the mass of different elements.     Attributes:       mass_list: A dictionary containing the masses of different elements.          Has the form {"label": Mass in a.m.u.}. Note that the generic "X"          label is assumed to be an electron. #an interpolated H-D atom, based on y=1/sqrt(m) scaling Function to access the mass_list attribute.        Note that this does not require an instance of the Elements class to be       created, as this is a class method. Therefore using Elements.mass(label)       will give the mass of the element with the atomic symbol given by label.        Args:          label: The atomic symbol of the atom whose mass is required.        Returns:          A float giving the mass of the atom with atomic symbol label. # these are the conversion FROM the unit stated to internal (atomic) units # NB Internally, ANGULAR frequencies are used. # TODO fill up units here (mass-scaled momentum) # a list of magnitude prefixes # builds a RE to match prefix and split out the base unit ######################################################################## #  Atomic units are used EVERYWHERE internally. In order to quickly    # #  interface with any "outside" unit, we set up a simple conversion    # #  library.                                                            # ######################################################################## Converts a number of given dimensions and units into internal units.     Args:       family: The dimensionality of the number.       unit: The units 'number' is originally in.       number: The value of the parameter in the units 'unit'.     Returns:       The number in internal units.     Raises:       ValueError: Raised if the user specified units aren't given in the          UnitMap dictionary.       IndexError: Raised if the programmer specified dimensionality for the          parameter isn't in UnitMap. Shouldn't happen, for obvious reasons.       TypeError: Raised if the prefix is correct, but the base unit is not, in          the user specified unit string. Converts a number of given dimensions from internal to user units.     Args:       family: The dimensionality of the number.       unit: The units 'number' should be changed to.       number: The value of the parameter in internal units.     Returns:       The number in the user specified units