tmartine68/omm_amber_cpp

Build Status

What is it?

This project provides a basic C++ library for working with native Amber files.

In particular, it can:

• Create an OpenMM System object from Amber topology files (note, CHAMBER-style topology files are not supported)
• Read and write NetCDF trajectory and restart files

License

This code is distributed under the MIT license. See LICENSE for more details.

How to use it

Prerequisites

1. You need OpenMM installed in order to build this library (and present in the default library search paths).
2. You also need a NetCDF library installed in order to build NetCDF file support.

Building

1. Run ./configure [options] <compiler>, where the supported compilers are either gnu, clang, or intel. Use the --help flag for a full list of options.
2. Install via the command make install.

This will create a dynamic libamber.so and static libamber.a library that you can use to link to your own programs. It provides a header file (Amber.h) that needs to be included to provide access to the API.

The entire API lives inside the Amber namespace.

Testing

There are a set of unit tests covering most of the code and all of its core functionality. make test will run these tests (but you need to run make install first).