/TopoMS

Topological Analysis for Molecular Systems

Primary LanguageC++

TopoMS, Version 1.1

Released: Nov 18, 2018

Author: Harsh Bhatia, hbhatia@llnl.gov; Attila G Gyulassy

TopoMS is a computational tool for detailed topological analysis of molecular and condensed matter systems, including the computation of atomic volumes and charges through the quantum theory of atoms in molecules (also known as Bader analysis), as well as the complete molecular graph. With roots in techniques from computational topology, and using a shared-memory parallel approach, TopoMS provides scalable, numerically robust, and topologically consistent analysis.

If you use TopoMS, please cite the following publication.

  • H Bhatia, A G Gyulassy, V Lordi, J E Pask, V Pascucci, and P-T Bremer, "TopoMS: Comprehensive Topological Exploration for Molecular and Condensed-Matter Systems," Journal of Computational Chemistry, vol. 39, issue 16, pp 936–952, June 2018. doi:10.1002/jcc.25181.

TopoMS can be used as a command-line tool (./topoms) or with a GUI (./topoms-ui), where the latter also enables an interactive exploration of the molecular graph.

TopoMS requires a configuration file to provide several important parameters for analysis. Both applications take a single command-line input -- the configuration file name. A detailed example of configuration file is provided in the ./configs folder.

Installation

  • TopoMS requires a gnu C++ compiler (preferably gcc 7.3). Note that for Mac, the default gcc is in fact clang. Unless you have it configured otherwise, you need to set the path of gnu compiler explicitly (see below).

  • In addition, TopoMS-UI requires the following to support visualization and user interface. TopoMS assumes the following are available on your machine.

    • Qt 5.7: Note that Qt often changes the API substantially between versions; please use the recommended version. Qt is available through a number of package managers. For example, for Mac, you can use macports to get Qt: port install qt57. Or you may install Qt from source. See here and here.
    • OpenGL: Comes pre-installed on your machine.
    • GLEW 2.1.0: Extension Wrangler for OpenGL. Also available through common package managers. For Mac, GLEW is available via macports: port install glew. You may also install it from source. See here.

  • Visualization Toolkit (VTK): TopoMS requires VTK in order to output molecular graphs. Although optional, VTK 7.1.1 is strongly suggested as a dependency.

  • Finally, TopoMS-UI also uses QGLViewer 2.7 for visualization. See here.

To simplify installation, scripts have been provided to build TopoMS as well as TopoMS-UI along with their dependencies (VTK and QGLViewer). Please see the usage below. Additional instructions for individual installation are provided separately in the respective folders, topoms and topoms-ui.

$ pwd
<your-path>/TopoMS
$ export GNU_CXX=/opt/local/bin/g++  # example path;    needed only for Mac
$ sh install.topoms.sh
$ sh install.topoms-ui.sh

TopoMS executables will be installed in <your-path>/TopoMS/build, and dependencies (VTK and QGLViewer) will be installed in <your-path>/TopoMS/external.

Note: The provided scripts have been tested on Mac OS 10.13 and Red Hat linux. Support for installation on Windows will be provided in the future.

Examples

  • Bader volumes of the atoms in Ethylene molecule

  • Complete molecular graph of a lithium salt (LiPF6) in Ethylene Carbonate solution

License

TopoMS is released under dual license.

  • BSD
    • The core functionality, ./topoms, is released under BSD license by LLNL.
    • The MSC library, ./msc, is released under BSD license by University of Utah.
  • GPL
    • The UI application, ./topoms-ui, is released under GPL by LLNL.

Please see the respective directories on more details about corresponding licenses.