"""
# chemsynthcalc
Python package for calculating the masses of substances required for chemical synthesis directly from the reaction string.
It includes solutions for all intermediate steps, including chemical formula parsing, molar mass calculation and reaction
balancing with different matrix methods.

## Example use
Let's say that we need to prepare 3 grams of [YBCO](https://en.wikipedia.org/wiki/Yttrium_barium_copper_oxide) by solid-state synthesis from respective carbonates. The reaction string will look something like this (to simplify, let's leave it without oxygen nonstoichiometry):

``` Python
from chemsynthcalc import ChemicalReaction

reaction_string = "BaCO3 + Y2(CO3)3 + CuCO3 + O2 → YBa2Cu3O7 + CO2"
```

Now, we can create a chemical reaction object of the `ChemicalReaction` class, which will be used in the calculation. We need to specify the arguments for our particular case:
``` Python
>>> reaction = ChemicalReaction(
    reaction = reaction_string, # our reaction string
    target = 0, # index of target compound in the product list
    target_mass = 3, # desired mass of target compound,
    mode = "balance" # mode of coefficients calculations,
)
```

Now, to perform the automatic calculation, all we need to do is to put:
``` Python
>>> reaction.print_results(print_rounding_order=4)
# assuming that we use analytical balances with 4 digit presicion
```

And we get our output in the terminal:
```
initial reaction: BaCO3+Y2(CO3)3+CuCO3+O2→YBa2Cu3O7+CO2
reaction matrix:
 [[1. 0. 0. 0. 2. 0.]
 [1. 3. 1. 0. 0. 1.]
 [3. 9. 3. 2. 7. 2.]
 [0. 2. 0. 0. 1. 0.]
 [0. 0. 1. 0. 3. 0.]]
mode: balance
formulas: ['BaCO3', 'Y2(CO3)3', 'CuCO3', 'O2', 'YBa2Cu3O7', 'CO2']
coefficients: [8, 2, 12, 1, 4, 26]
normalized coefficients: [2, 0.5, 3, 0.25, 1, 6.5]
algorithm: inverse
is balanced: True
final reaction: 8BaCO3+2Y2(CO3)3+12CuCO3+O2→4YBa2Cu3O7+26CO2
final reaction normalized: 2BaCO3+0.5Y2(CO3)3+3CuCO3+0.25O2→YBa2Cu3O7+6.5CO2
molar masses: [197.335, 357.835676, 123.554, 31.998, 666.190838, 44.009]
target: YBa2Cu3O7
masses: [1.7773, 0.8057, 1.6692, 0.036, 3.0, 1.2882]
BaCO3: M = 197.3350 g/mol, m = 1.7773 g
Y2(CO3)3: M = 357.8357 g/mol, m = 0.8057 g
CuCO3: M = 123.5540 g/mol, m = 1.6692 g
O2: M = 31.9980 g/mol, m = 0.0360 g
YBa2Cu3O7: M = 666.1908 g/mol, m = 3.0000 g
CO2: M = 44.0090 g/mol, m = 1.2882 g
```
"""

import importlib.metadata

from .chemical_formula import ChemicalFormula
from .chemical_reaction import ChemicalReaction

__all__ = ["ChemicalFormula", "ChemicalReaction"]
__version__ = importlib.metadata.version("chemsynthcalc")
