Updated readme

README.md

@@ -1,11 +1,37 @@
-# envelopes
-Simple program to calculate biphasic phase envolopes
+# fenvelopes
+Fortran program to calculate phase envelopes.
 
-## Input files
-The program assumes there is a `input.nml` file at it's path, which contains
-all the relevant data for the system.
+This is an ongoing project that intends te be a fully fledged generator of phase
+equilibria diagrams using Equations of State.
+
+## Capabilities
+Right now `fenvelopes` calculates three kinds of phase-envelopes.
+
+- [x] Two-phase PT envelopes
+- [ ] Three-phase PT envelopes
+- [x] Two-phase Px envelopes
+- [ ] Three-phase Px envelopes
+    - [x] Px envelopes based on double saturation points.
+    - [ ] Isolated Px envelopes.
+- [ ] Python wrappers to ease up scripting and plotting.
+
+## Usage
+This program is intended to be used as a `CLI` software. The command used to
+calculate phase diagrams is:
+
+```bash
+fenvelopes --infile input_file.nml
+```
+
+This will generate an `fenvelopes_output` directory. Which contains all the
+generated output files with the relevant data.
+
+### Input files
+The input files 
 
 ```fortran
+! input.nml
+!
 ! Namelist based input file
 ! =========================
 !
@@ -17,24 +43,26 @@ all the relevant data for the system.
 
 
 &nml_setup
+    ! General settings
     nc=5,                ! Number of components
     model="PR78",        ! SRK PR76 PR78
-    mixrule="ClassicVdW" ! only ClassicVdW
+    mixrule="ClassicVdW" ! only ClassicVdW for now
 /
 
 &nml_composition
     names="PC1" "PC2" "PC3" "PC4" "H2O"
-    spec="critical", ! critical or parameters
+    spec="critical", ! critical or parameters specification
     z=0.15 0.10 0.10 0.15 0.50
 /
 
-&nml_classicvdw
+&nml_classicvdw ! Classic VdW mixing rule parameters
     ! kij matrix
-    kij(1, :)=0	0	0	0	0.7192
-    kij(2, :)=0	0	0	0	0.4598
-    kij(3, :)=0	0	0	0	0.2673
-    kij(4, :)=0	0	0	0	0.2417
-    kij(5, :)=0.7192	0.4598	0.2673	0.2417	0
+    kij(1, :)=0      0      0      0      0.7192
+    kij(2, :)=0      0      0      0      0.4598
+    kij(3, :)=0      0      0      0      0.2673
+    kij(4, :)=0      0      0      0      0.2417
+    kij(5, :)=0.7192 0.4598 0.2673 0.2417 0
+    
     ! lij matrix
     lij(:, :) = 0
 /
@@ -51,18 +79,52 @@ all the relevant data for the system.
     ! Acentric Factor
     w=0.098 0.535 0.891 1.085 0.344
 /
+
+&nml_px ! Px envelopes relevant info
+    ! Temperature
+    T=350.0
+    
+    ! Initial composition, ussualy the same as the main fluid.
+    z_0=0.15 0.10 0.10 0.15 0.50 
+    
+    ! Injection fluid composition
+    z_injection=1 0 0 0 0
+
+    ! Which kind of injection to realize
+    injection_case="displace" ! [dilute|displace]
+/
 ```
 
-## Execution
-This program is intended to work with `fpm`, to run it just use `fpm run`
+### Output
+All the output is directed to a generated folder `fenvelopes_output`. With the files
+
+`env-<nphases>ph-<env_kind>_<envnumber>.dat`
+
+Were all the envelope's calculated points are written in a `csv-like` format,
+delimited by spaces.
+
+## Installation
+This program uses [`fpm`](https://fpm.fortran-lang.org) as a builder. `fpm`
+handles all the needed dependencies and compiling procedures.
+It is distributed in many ways, but we recommend the `pip` distribution. 
 
-## Output
-Several output files are produced, `X_it*` files correspond to each iteration
-point, `ENV2_OUT*` files correspond to the phase envelope structured to plot
-with gnuplot, and there is also an `output.csv` file that contains the same
-information but on another format.
+```bash
+# using pipx
+pipx install fpm
+```
+
+To install this program is as simple as:
+
+```
+git clone https://www.github.com/fedebenelli/envelopes
+cd envelopes
+fpm install --profile release
+```
+This will make `fenvelopes` accessible from any directory of your computer
 
-There is a simple `gnuplot` script to plot the phase envelope, just run
-`gnuplot plot.gnu` to make the plot. It should look like this:
+If you don't want to install the program and just run it you can also run it
+with `fpm`
 
-![](figs/example.png)
+```bash
+fpm run --profile release -- --infile <infile.nml PATH>
+```