|
1 | 1 | # API |
2 | 2 |
|
3 | | -## Modules |
| 3 | +The key data structure in FeOs is the `EquationOfState` class that contains all implemented equations of state. |
| 4 | +The `State` and `PhaseEquilibrium` objects are used to define thermodynamic conditions and -- once created -- can be used to compute properties. |
| 5 | + |
| 6 | +If you want to adjust parameters of a model to experimental data you can use classes and utilities from the `estimator` module. (TODO) |
| 7 | + |
| 8 | +## The `EquationOfState` class |
| 9 | + |
| 10 | +### Residual Helmholtz energy models |
4 | 11 |
|
5 | 12 | ```{eval-rst} |
6 | | -.. toctree:: |
7 | | - :maxdepth: 1 |
| 13 | +.. currentmodule:: feos |
8 | 14 |
|
9 | | - eos |
10 | | - dft |
| 15 | +.. autosummary:: |
| 16 | + EquationOfState.pcsaft |
| 17 | + EquationOfState.epcsaft |
| 18 | + EquationOfState.gc_pcsaft |
| 19 | + EquationOfState.peng_robinson |
| 20 | + EquationOfState.pets |
| 21 | + EquationOfState.uvtheory |
| 22 | + EquationOfState.saftvrmie |
| 23 | + EquationOfState.saftvrqmie |
| 24 | +``` |
| 25 | + |
| 26 | +### Ideal gas models |
| 27 | + |
| 28 | +```{eval-rst} |
| 29 | +.. currentmodule:: feos |
| 30 | +
|
| 31 | +.. autosummary:: |
| 32 | + EquationOfState.dippr |
| 33 | + EquationOfState.joback |
| 34 | +``` |
| 35 | + |
| 36 | + |
| 37 | +### Example: Combine a DIPPR ideal gas model with PC-SAFT |
| 38 | + |
| 39 | +```python |
| 40 | +from feos import EquationOfState |
| 41 | +from feos.parameters import Parameters |
| 42 | + |
| 43 | +pc_saft_parameters = Parameters.from_json( |
| 44 | + ['methane', 'ethane'], |
| 45 | + 'pc_saft_parameters.json' |
| 46 | +) |
| 47 | +dippr_parameters = Parameters.from_json( |
| 48 | + ['methane', 'ethane'], |
| 49 | + 'dippr_parameters.json' |
| 50 | +) |
| 51 | +eos = EquationOfState.pcsaft(pc_saft_parameters).dippr(dippr_parameters) |
| 52 | +``` |
| 53 | + |
| 54 | +### Example: Combine the ideal gas model of Joback & Reid with PC-SAFT |
| 55 | + |
| 56 | +```python |
| 57 | +from feos import EquationOfState |
| 58 | +from feos.parameters import Parameters |
| 59 | + |
| 60 | +pc_saft_parameters = Parameters.from_json_smiles( |
| 61 | + ['CCC', 'CCCC'], |
| 62 | + 'smarts.json', |
| 63 | + 'pcsaft_group_parameters.json' |
| 64 | +) |
| 65 | +joback_parameters = Parameters.from_json_smiles( |
| 66 | + ['CCC', 'CCCC'], |
| 67 | + 'smarts.json', |
| 68 | + 'joback_parameters.json' |
| 69 | +) |
| 70 | +eos = EquationOfState.pcsaft(pc_saft_parameters).joback(joback_parameters) |
| 71 | +``` |
| 72 | + |
| 73 | +### Models defined in Python |
| 74 | + |
| 75 | +```{eval-rst} |
| 76 | +.. currentmodule:: feos |
| 77 | +
|
| 78 | +.. autosummary:: |
| 79 | + EquationOfState.python_residual |
| 80 | + EquationOfState.python_ideal_gas |
11 | 81 | ``` |
12 | 82 |
|
13 | | -## Model specific modules |
| 83 | +## Data types |
| 84 | + |
| 85 | +```{eval-rst} |
| 86 | +.. currentmodule:: feos |
| 87 | +
|
| 88 | +.. autosummary:: |
| 89 | + :toctree: generated/ |
| 90 | + EquationOfState |
| 91 | + Contributions |
| 92 | + Verbosity |
| 93 | + State |
| 94 | + StateVec |
| 95 | + PhaseEquilibrium |
| 96 | + PhaseDiagram |
| 97 | +``` |
14 | 98 |
|
15 | | -These modules contain the objects to e.g. read parameters from files or build parameters from records in Python. |
| 99 | +## Modules |
16 | 100 |
|
17 | 101 | ```{eval-rst} |
18 | 102 | .. toctree:: |
19 | 103 | :maxdepth: 1 |
20 | 104 |
|
21 | | - pcsaft |
22 | | - epcsaft |
23 | | - gc_pcsaft |
24 | | - peng_robinson |
25 | | - pets |
26 | | - uvtheory |
27 | | - saftvrmie |
28 | | - saftvrqmie |
29 | | - joback |
30 | | - dippr |
| 105 | + parameters |
| 106 | + dft |
31 | 107 | ``` |
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