Initial Commit to C# Mass Spectrometry Library

.gitignore

@@ -1,6 +1,42 @@
-# Build Folders (you can keep bin if you'd like, to store dlls and pdbs)
-bin
-obj
+# Compiled Source #
+###################
+*.com
+*.dll
+*.exe
 
-# mstest test results
-TestResults
+# Packages #
+############
+*.7z
+*.dmg
+*.gz
+*.iso
+*.iso
+*.jar
+*.rar
+*.tar
+*.zip
+
+# Logs and databases #
+######################
+*.log
+*.sql
+*.sqlite
+# OS generated files #
+######################
+.DS_Store
+.DS_Store?
+._*
+.Spotlight-V100
+.Trashes
+Icon?
+ehthumbs.db
+Thumbs.db
+
+# Visual Studios #
+##################
+*.user
+*.suo
+*.sln.cache
+*.xap
+[bB]in/
+[oO]bj/

CSMSL/CSMSL.csproj

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+<?xml version="1.0" encoding="utf-8"?>
+<Project ToolsVersion="4.0" DefaultTargets="Build" xmlns="http://schemas.microsoft.com/developer/msbuild/2003">
+  <Import Project="$(MSBuildExtensionsPath)\$(MSBuildToolsVersion)\Microsoft.Common.props" Condition="Exists('$(MSBuildExtensionsPath)\$(MSBuildToolsVersion)\Microsoft.Common.props')" />
+  <PropertyGroup>
+    <Configuration Condition=" '$(Configuration)' == '' ">Debug</Configuration>
+    <Platform Condition=" '$(Platform)' == '' ">AnyCPU</Platform>
+    <ProjectGuid>{3C8C9F05-9C19-4251-95FA-05D7EDC8CAE6}</ProjectGuid>
+    <OutputType>Library</OutputType>
+    <AppDesignerFolder>Properties</AppDesignerFolder>
+    <RootNamespace>CSMSL</RootNamespace>
+    <AssemblyName>CSMSL</AssemblyName>
+    <TargetFrameworkVersion>v4.0</TargetFrameworkVersion>
+    <FileAlignment>512</FileAlignment>
+  </PropertyGroup>
+  <PropertyGroup Condition=" '$(Configuration)|$(Platform)' == 'Debug|AnyCPU' ">
+    <DebugSymbols>true</DebugSymbols>
+    <DebugType>full</DebugType>
+    <Optimize>false</Optimize>
+    <OutputPath>bin\Debug\</OutputPath>
+    <DefineConstants>DEBUG;TRACE</DefineConstants>
+    <ErrorReport>prompt</ErrorReport>
+    <WarningLevel>4</WarningLevel>
+  </PropertyGroup>
+  <PropertyGroup Condition=" '$(Configuration)|$(Platform)' == 'Release|AnyCPU' ">
+    <DebugType>pdbonly</DebugType>
+    <Optimize>true</Optimize>
+    <OutputPath>bin\Release\</OutputPath>
+    <DefineConstants>TRACE</DefineConstants>
+    <ErrorReport>prompt</ErrorReport>
+    <WarningLevel>4</WarningLevel>
+  </PropertyGroup>
+  <ItemGroup>
+    <Reference Include="System" />
+    <Reference Include="System.Core" />
+    <Reference Include="System.Xml.Linq" />
+    <Reference Include="System.Data.DataSetExtensions" />
+    <Reference Include="Microsoft.CSharp" />
+    <Reference Include="System.Data" />
+    <Reference Include="System.Xml" />
+  </ItemGroup>
+  <ItemGroup>
+    <Compile Include="Constants.cs" />
+    <Compile Include="Mass.cs" />
+    <Compile Include="Properties\AssemblyInfo.cs" />
+  </ItemGroup>
+  <Import Project="$(MSBuildToolsPath)\Microsoft.CSharp.targets" />
+  <!-- To modify your build process, add your task inside one of the targets below and uncomment it. 
+       Other similar extension points exist, see Microsoft.Common.targets.
+  <Target Name="BeforeBuild">
+  </Target>
+  <Target Name="AfterBuild">
+  </Target>
+  -->
+</Project>

CSMSL/CSMSL.sln

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+
+Microsoft Visual Studio Solution File, Format Version 12.00
+# Visual Studio 2012
+Project("{FAE04EC0-301F-11D3-BF4B-00C04F79EFBC}") = "CSMSL", "CSMSL.csproj", "{3C8C9F05-9C19-4251-95FA-05D7EDC8CAE6}"
+EndProject
+Global
+	GlobalSection(SolutionConfigurationPlatforms) = preSolution
+		Debug|Any CPU = Debug|Any CPU
+		Release|Any CPU = Release|Any CPU
+	EndGlobalSection
+	GlobalSection(ProjectConfigurationPlatforms) = postSolution
+		{3C8C9F05-9C19-4251-95FA-05D7EDC8CAE6}.Debug|Any CPU.ActiveCfg = Debug|Any CPU
+		{3C8C9F05-9C19-4251-95FA-05D7EDC8CAE6}.Debug|Any CPU.Build.0 = Debug|Any CPU
+		{3C8C9F05-9C19-4251-95FA-05D7EDC8CAE6}.Release|Any CPU.ActiveCfg = Release|Any CPU
+		{3C8C9F05-9C19-4251-95FA-05D7EDC8CAE6}.Release|Any CPU.Build.0 = Release|Any CPU
+	EndGlobalSection
+	GlobalSection(SolutionProperties) = preSolution
+		HideSolutionNode = FALSE
+	EndGlobalSection
+EndGlobal

CSMSL/Constants.cs

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+namespace CSMSL
+{
+    /// <summary>
+    /// A collection of immutable constants and physical properties.
+    /// Sources include:
+    /// http://physics.nist.gov/cuu/Constants/index.html
+    /// </summary>
+    public static class Constants
+    {
+        /// <summary>
+        /// The mass of the subatmoic particle with a single negative elementary charge in
+        /// atomic units (u)
+        /// </summary>
+        public const double ELECTRON = 0.00054857990946;
+
+        /// <summary>
+        /// The mass of the subatomic particle with a single elementary charge in atomic
+        /// units (u)
+        /// </summary>
+        public const double PROTON = 1.007276466812;
+    }
+}

CSMSL/Mass.cs

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+using System;
+
+namespace CSMSL
+{
+    public class Mass
+    {
+        #region Static Methods
+
+        /// <summary>
+        /// Calculates the mass of a given m/z and charge, assuming a proton is the charge donator
+        /// </summary>
+        /// <param name="mz">The given m/z</param>
+        /// <param name="charge">The given charge</param>
+        /// <returns>The mass</returns>
+        public static double MassFromMz(double mz, int charge)
+        {
+            return Math.Abs(charge) * mz - charge * Constants.PROTON;
+        }
+
+        /// <summary>
+        /// Calculates the m/z of a given mass and chargem assuming a proton is the charge donator
+        /// </summary>
+        /// <param name="mass">The given mass</param>
+        /// <param name="charge">The given charge</param>
+        /// <returns>The m/z</returns>
+        public static double MzFromMass(double mass, int charge)
+        {
+            return mass / Math.Abs(charge) + Math.Sign(charge) * Constants.PROTON;
+        }
+
+        #endregion Static Methods
+    }
+}

CSMSL/Properties/AssemblyInfo.cs

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+using System.Reflection;
+using System.Runtime.CompilerServices;
+using System.Runtime.InteropServices;
+
+// General Information about an assembly is controlled through the following 
+// set of attributes. Change these attribute values to modify the information
+// associated with an assembly.
+[assembly: AssemblyTitle("CSMSL")]
+[assembly: AssemblyDescription("")]
+[assembly: AssemblyConfiguration("")]
+[assembly: AssemblyCompany("")]
+[assembly: AssemblyProduct("CSMSL")]
+[assembly: AssemblyCopyright("Copyright ©  2012")]
+[assembly: AssemblyTrademark("")]
+[assembly: AssemblyCulture("")]
+
+// Setting ComVisible to false makes the types in this assembly not visible 
+// to COM components.  If you need to access a type in this assembly from 
+// COM, set the ComVisible attribute to true on that type.
+[assembly: ComVisible(false)]
+
+// The following GUID is for the ID of the typelib if this project is exposed to COM
+[assembly: Guid("7d4d417d-8e49-4ce4-8f7c-cb3373794c78")]
+
+// Version information for an assembly consists of the following four values:
+//
+//      Major Version
+//      Minor Version 
+//      Build Number
+//      Revision
+//
+// You can specify all the values or you can default the Build and Revision Numbers 
+// by using the '*' as shown below:
+// [assembly: AssemblyVersion("1.0.*")]
+[assembly: AssemblyVersion("1.0.0.0")]
+[assembly: AssemblyFileVersion("1.0.0.0")]