145 lines
3.5 KiB
Markdown
145 lines
3.5 KiB
Markdown
# VirtualChemistry
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VirtualChemistry is a simulation framework. It is designed to model a fictional chemical reaction mechanism, including concepts analogous to atoms, bond structures, and homogeneous/heterogeneous mixtures in real chemistry.
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## Table of Contents
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- [Features](#features)
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- [Current Features](#current-features)
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- [Planned Features](#planned-features)
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- [Prerequisites](#prerequisites)
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- [Usage](#usage)
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- [Installation](#installation)
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- [Examples](#examples)
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- [License](#license)
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## Features
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### Current Features
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- Methods to manipulate bonds, atoms, compounds (molecules), homogeneous mixtures, and heterogeneous mixtures.
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- Methods to manipulate environments (e.g., temperature, container volume).
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### Planned Features
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- A fast mode for reactions to improve computation speed by discarding structural information of compounds.
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- Support for custom reaction mechanisms and chemistry systems.
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- Meta-reaction mode (discard the process of heat exchange and volume updates of reactions; reactions no longer need an environment or a container, just input mixtures).
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## Prerequisites
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- **.NET SDK 6.0 or 8.0**
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- [Skeleton][sk]
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## Usage
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### Installation
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Clone the repository to your local machine:
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```bash
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git clone https://git.hangman-lab.top/hzhang/VirtualChemistry.git
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cd VirtualChemistry
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```
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Build the project using the .NET CLI:
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```bash
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dotnet build
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```
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This command compiles the source code and restores dependencies, preparing the project for execution.
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Alternatively, use the NuGet package manager to add the repository source:
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```bash
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dotnet nuget add source --name hangman-lab https://git.hangman-lab.top/api/packages/hzhang/nuget/index.json
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```
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After adding the source, install the package:
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```bash
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dotnet add package VirtualChemistry
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```
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### Examples
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#### Manually Build a Compound
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You can build a compound by manually connecting bonds of atoms:
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```csharp
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Compound Q2()
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{
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QAtom q1 = new();
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QAtom q2 = new();
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q1.C();
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q2.C();
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BaseBond b1 = q1.NextUnconnected("m");
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BaseBond b2 = q2.NextUnconnected("m");
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b1.Connect(b2);
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Compound c = q1.GrabCompound;
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c.Amount = 1;
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return c;
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}
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```
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#### Manually Build a Mixture
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##### Build Homogeneous Mixture by Compounds
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```csharp
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HomogeneousMixture Mix(params Compound[] compounds)
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{
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HomogeneousMixture res = new();
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foreach (Compound c in compounds)
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res.AddCompound(c);
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return res;
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}
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```
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##### Build Heterogeneous Mixture by Homogeneous Mixtures
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```csharp
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HeterogeneousMixture Mix(params HomogeneousMixture[] layers)
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{
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HeterogeneousMixture res = new();
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foreach (HomogeneousMixture layer in layers)
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res.AddLayer(layer);
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return res;
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}
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```
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#### Process Reaction of Mixture
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To process a reaction for a heterogeneous mixture `h`, it needs to be in a container to provide its environment:
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```csharp
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class Container : IChemicalContainer
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{
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public Container(HeterogeneousMixture h) => Content = h;
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public double Volume() => 200;
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public HeterogeneousMixture Content { get; set; }
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public double EnvironmentPressure { get; set; }
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public double EnvironmentTemperature { get; set; }
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}
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h.Container = new Container(h);
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h.Container.EnvironmentTemperature = 4.4;
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```
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Pressure will be updated automatically by compression stiffness and volume of the container:
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```csharp
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h.OneStep();
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```
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This represents reacting `h` for $1dt$.
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## License
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[MIT][license] © [hzhang][author]
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<!-- Definitions -->
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[author]: https://hangman-lab.top
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[license]: license
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[sk]: https://git.hangman-lab.top/hzhang/Skeleton
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