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Merge pull request #66 from Iddingsite/documentation
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replace [molar 1 atom basis] by [mol fraction] in doc
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@NicolasRiel
NicolasRiel authored Nov 1, 2023
2 parents eab44bb + 14692e0 commit ce1e2c6
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Expand Up @@ -4,6 +4,7 @@ MAGEMin_input.dat
output/*
src/*.o
julia/output/*
.vscode/

Manifest.toml

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38 changes: 19 additions & 19 deletions doc_raw/ckbk/out_struct.rst
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@@ -1,6 +1,6 @@
.. MAGEMin documentation
THERMOCALC-like output
THERMOCALC-like output
======================

If ``verbose`` is set to 1:
Expand All @@ -9,14 +9,14 @@ If ``verbose`` is set to 1:
--Verb=1
a file named ``_thermocalc_style_output.txt`` containing the information of the stable phase equilibrium is saved in ``./output/`` directory.
a file named ``_thermocalc_style_output.txt`` containing the information of the stable phase equilibrium is saved in ``./output/`` directory.

|

.. _MATLAB-target:

MATLAB output
MATLAB output
=============

If:
Expand All @@ -25,15 +25,15 @@ If:
--out_matlab=1
a file named ``_matlab_output.txt`` containing the information of the stable phase equilibrium is saved in ``./output/`` directory.
This file, although similar to ``_thermocalc_style_output.txt`` in structure, this option saves the result of the minimization in more human friendly units:
a file named ``_matlab_output.txt`` containing the information of the stable phase equilibrium is saved in ``./output/`` directory.
This file, although similar to ``_thermocalc_style_output.txt`` in structure, this option saves the result of the minimization in more human friendly units:
phase fraction and composition are expressed in :literal:`[wt fraction]`.

Note that this output is used by the Matlab notebook ``MAGEMin_EquilibriumPath.mlx`` developped by Dr. Tobias Keller ([email protected]) and added to MAGEMin in version v1.2.4.

|
As a nested structure
As a nested structure
=====================

Stable phase equilibrium and related thermodynamically derived parameters such as density are automatically saved as a nested structure containing the information about the system.
Expand Down Expand Up @@ -82,31 +82,31 @@ System information
+---------------+-------------------+--------------------------------------------------------------------------+
| double | rho | system density :literal:`[wt fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double * | bulk_S | solid agregate bulk composition :literal:`[molar 1 atom basis]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double * | bulk_S | solid agregate bulk composition :literal:`[mol fraction]` |
+---------------+-------------+--------------------------------------------------------------------------+
| double * | bulk_S_wt | solid agregate bulk composition :literal:`[wt fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double | frac_S | solid agregate fraction :literal:`[molar 1 atom basis]` |
| double | frac_S | solid agregate fraction :literal:`[mol fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double | frac_S_wt | solid agregate fraction :literal:`[wt fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double | rho_S | solid agregate density :literal:`[wt fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double * | bulk_M | melt bulk composition :literal:`[molar 1 atom basis]` |
| double * | bulk_M | melt bulk composition :literal:`[mol fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double * | bulk_M_wt | melt bulk composition :literal:`[wt fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double | frac_M | melt fraction :literal:`[molar 1 atom basis]` |
| double | frac_M | melt fraction :literal:`[mol fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double | frac_M_wt | melt fraction :literal:`[wt fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double | rho_M | melt density :literal:`[wt fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double * | bulk_F | fluid bulk composition :literal:`[molar 1 atom basis]` |
| double * | bulk_F | fluid bulk composition :literal:`[mol fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double * | bulk_F_wt | fluid bulk composition :literal:`[wt fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double | frac_F | fluid fraction :literal:`[molar 1 atom basis]` |
| double | frac_F | fluid fraction :literal:`[mol fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double | frac_F_wt | fluid fraction :literal:`[wt fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
Expand Down Expand Up @@ -157,11 +157,11 @@ Phase proportions
+---------------+-------------------+--------------------------------------------------------------------------+
| char ** | ph | stable phases names |
+---------------+-------------------+--------------------------------------------------------------------------+
| double * | ph_frac | stable phases fractions :literal:`[molar 1 atom basis]` |
| double * | ph_frac | stable phases fractions :literal:`[mol fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double * | ph_frac_wt | stable phases fractions :literal:`[wt fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| int * | ph_type | stable phase type: 0 -> solution phase, 1 -> pure phase |
| int * | ph_type | stable phase type: 0 -> pure phase, 1 -> solution phase |
+---------------+-------------------+--------------------------------------------------------------------------+
| int * | ph_id | stable phase id :literal:`[to retrieve individual phase properties]` |
+---------------+-------------------+--------------------------------------------------------------------------+
Expand Down Expand Up @@ -210,19 +210,19 @@ Solution phases information
+---------------+-------------------+--------------------------------------------------------------------------+
| double * | compVariables | compositional variables |
+---------------+-------------------+--------------------------------------------------------------------------+
| double * | Comp | solution phase composition :literal:`[molar 1 atom basis]` |
| double * | Comp | solution phase composition :literal:`[mol fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double * | Comp_wt | solution phase composition :literal:`[wt fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| char ** | emNames | end-members name |
+---------------+-------------------+--------------------------------------------------------------------------+
| double * | emFrac | end-members fractions :literal:`[molar 1 atom basis]` |
| double * | emFrac | end-members fractions :literal:`[mol fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double * | emFrac_wt | end-members fractions :literal:`[wt fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double * | emChemPot | end-members chemical potential :literal:`[J]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double ** | emComp | end-members composition :literal:`[molar 1 atom basis]` |
| double ** | emComp | end-members composition :literal:`[mol fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double ** | emComp_wt | end-members composition :literal:`[wt fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
Expand Down Expand Up @@ -261,7 +261,7 @@ Solution phases information
+---------------+-------------------+--------------------------------------------------------------------------+
| double | Vs | S-wave velocity :literal:`[km/s]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double * | Comp | pure phase composition :literal:`[molar 1 atom basis]` |
| double * | Comp | pure phase composition :literal:`[mol fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
| double * | Comp_wt | pure phase composition :literal:`[wt fraction]` |
+---------------+-------------------+--------------------------------------------------------------------------+
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