Molecular Dynamics Playtest

Version: 0.7

Overview

VTK/Qt visualiser for simulation runs. This project provides a platform for visualizing molecular dynamics simulations.

Dependencies

• C++17 compatible compiler
• CMake (version 3.10 or later)
• Qt6 (core and charts modules, configured for VTK)
• VTK (version 9.3.1 or later)

Build Instructions

1. Clone the repository (if you haven't already):

   git clone <repository-url>
   cd molecular_dynamics_playtest

2. Configure CMake: Create a build directory and run CMake from there:

   mkdir build
   cd build
   cmake .. 

   • For a Release build (optimized, no debug logging):

     cmake .. -DCMAKE_BUILD_TYPE=Release 

   • For a Debug build (with debug logging):

     cmake .. -DCMAKE_BUILD_TYPE=Debug

3. Build the project:

   cmake --build .

   • Alternatively, on a multi-core system, you can speed up the build:

     cmake --build . --parallel <number-of-cores>

4. Post-build (Windows): After building, you need to ensure the necessary DLLs are available to the executable. You have two options:

   • Use windeployqt (typically found in your Qt installation's bin directory) to automatically copy Qt-related DLLs. You may need to point it to your executable. You will still need to copy the VTK DLLs manually.
   • Manually copy the required DLLs from the include/QtRuntime and include/VtkRuntime directories (as specified in CMakeLists.txt) into your build directory (e.g., build/bin/Release or build/bin/Debug). The install commands in CMake should handle this if you run the install step.

Installation

After building, you can install the project using:

cmake --install . --prefix <your_desired_install_location>

This will copy the executable and necessary runtime DLLs to the specified location (or a default system location if --prefix is not given).

The project is also configured to be packaged into a ZIP file using CPack. To generate the package:

cd build
cpack

This will create a Molecular_Dynamics_Playtest-0.7-win64.zip (or similar, depending on your system) file.

Project Structure Highlights

• src/: Contains the C++ source code.
  • atoms/: Code related to atom definitions, structures, and interactions.
  • debug/: Logging utilities.
  • geometry/: Geometric primitives (Box, Plane, Vector) and functions.
  • graphs/: Qt chart widgets for displaying energy data.
  • physics/: Physics-related functions.
  • simulation/: Core simulation logic, configuration, and data structures.
  • ui/: User interface elements, including Qt widgets and VTK integration.
• include/: Contains pre-built runtime libraries for Qt and VTK.
• CMakeLists.txt: The main CMake build script.
• README.md: This file.

Usage

Run the executable generated in the build directory (e.g., build/bin/Release/Molecular_Dynamics_Playtest.exe or build/bin/Debug/Molecular_Dynamics_Playtest.exe).