Merge pull request #95 from JensKrumsieck/spectroscopy-overhaul

Spectroscopy overhaul

ChemSharp.Molecules.Blazor/BlazorBond.cs

@@ -1,4 +1,4 @@
-using ChemSharp.Molecules.Blazor.Extension;
+using ChemSharp.Molecules.Blazor.Extensions;
 using Microsoft.AspNetCore.Components;
 using Microsoft.JSInterop;
 

ChemSharp.Molecules.Blazor/BlazorMolecule.cs

@@ -1,4 +1,4 @@
-using ChemSharp.Molecules.Blazor.Extension;
+using ChemSharp.Molecules.Blazor.Extensions;
 using Microsoft.AspNetCore.Components;
 using Microsoft.AspNetCore.Components.Rendering;
 using Microsoft.JSInterop;

ChemSharp.Molecules.Blazor/BlazorMoleculeFactory.cs

@@ -1,4 +1,4 @@
-using ChemSharp.Files;
+using ChemSharp.Extensions;
 using Microsoft.AspNetCore.Components.Forms;
 
 namespace ChemSharp.Molecules.Blazor;
@@ -13,7 +13,7 @@ public static class BlazorMoleculeFactory
 	/// <returns></returns>
 	public static Molecule Create(IBrowserFile file, long maxFileSize = 8192000L)
 	{
-		var extension = FileHandler.GetExtension(file.Name);
+		var extension = FileUtil.GetExtension(file.Name);
 		var stream = file.OpenReadStream(maxFileSize);
 		return Molecule.FromStream(stream, extension);
 	}

ChemSharp.Molecules.Blazor/Extension/JSInteropUtil.cs → ChemSharp.Molecules.Blazor/Extensions/JSInteropUtil.cs

@@ -1,6 +1,6 @@
 using Microsoft.JSInterop;
 
-namespace ChemSharp.Molecules.Blazor.Extension;
+namespace ChemSharp.Molecules.Blazor.Extensions;
 
 public static class JSInteropUtil
 {

ChemSharp.Molecules.Blazor/Extension/MoleculeUtil.cs → ChemSharp.Molecules.Blazor/Extensions/MoleculeUtil.cs

@@ -1,6 +1,6 @@
 using System.Numerics;
 
-namespace ChemSharp.Molecules.Blazor.Extension;
+namespace ChemSharp.Molecules.Blazor.Extensions;
 
 public static class MoleculeUtil
 {

ChemSharp.Molecules/README.md

@@ -4,65 +4,4 @@
 
 [![NuGet Badge](https://buildstats.info/nuget/ChemSharp.Molecules?includePreReleases=true)](https://www.nuget.org/packages/ChemSharp.Molecules/)
 
-Package for processing of molecule related files.
-
-### Features
-
-* Open and process Molecular files (see [Supported Filetypes](#supported-filetypes))
-* Sum formula operations and elemental analysis calculation
-* Using Elemental Data from https://github.com/JensKrumsieck/periodic-table
-* Blazor
-  View: `ChemSharp.Molecules.Blazor`  [![NuGet Badge](https://buildstats.info/nuget/ChemSharp.Molecules.Blazor?includePreReleases=true)](https://www.nuget.org/packages/ChemSharp.Molecules.Blazor/)
-
-## Basic Usage
-
-#### Create Molecules
-
-Molecules can be created in a lot of ways. The easiest way is to use MoleculeFactory.Create, which accepts a string
-path. Depending on the File extension the correct DataProvider is used to load the file.
-
-  ```csharp
-  //Creates a molecule from cif file
-  const string path = "files/cif.cif";
-  var mol = MoleculeFactory.Create(path);
-  ```
-
-It is also possible to create a Molecule by using a specific DataProvider (e.g. if automatic detection fails or you only
-want to support a selected number of file types)
-
-  ```csharp
-  //You can also create molecules by selecting the provider yourself
-  const string path = "files/benzene.mol2";
-  var provider = new Mol2DataProvider(path);
-  var mol = new Molecule(provider);
-  ```
-
-You can also add [Atoms and Bonds](https://github.com/JensKrumsieck/ChemSharp/wiki/Element-Atom-Bond) as Lists if you
-got the data from somewhere else.
-
-  ```csharp
-  //...or by just adding the Atoms & Bonds as Lists
-  const string path = "files/cif.cif";
-  var provider = new CIFDataProvider(path);
-  var mol = new Molecule(provider.Atoms, provider.Bonds);
-  ```
-
-## Supported Files:
-
-* **Import** (XYZ, CIF (crystallographic information file, CCDC), MOL2 (TRIPOS Mol2), PDB (Protein Data Bank file),
-  CDXML (Single Molecule only))
-* **Export** (XYZ, MOL2)
-
-<hr/>
-
-#### Used Libraries:
-
-* [MathNet.Numerics](https://github.com/mathnet/mathnet-numerics)
-
-#### Compatibility
-
-* .NET Standard 2.0, .NET Standard 2.1, .NET 5, .NET 6
-* Unity (see [Wiki](https://github.com/JensKrumsieck/ChemSharp/wiki/Use-with-Unity)
-  <a href="https://github.com/JensKrumsieck/ChemSharp/wiki/Use-with-Unity"><img src="https://img.shields.io/badge/Unity-100000?logo=unity&logoColor=white"/></a>)
-* Godot Engine (see [Wiki](https://github.com/JensKrumsieck/ChemSharp/wiki/Use-with-Godot-Engine) for Snippet)
-* Blazor (see ChemSharp.Molecules.Blazor)
+Package for processing of molecule related files.