mctc-rmsd

Tool to calculate root mean square deviations between molecular structures.

Getting Started

Meson

Create a new meson project and include rmsd either as git-submodule in your subprojects directory or create a wrap file to fetch it from upstream:

[wrap-git]
directory = mctc-rmsd
url = https://github.com/grimme-lab/rmsd-tool
revision = head

The rmsd library depends on the MCTC-library and TOML-Fortran. You might have to promote those dependencies to your subprojects by copying the wrap files from the rmsd subprojects.

To load the project the necessary boilerplate code for subprojects is just

rmsd_prj = subproject(
  'mctc-rmsd',
  version: '>=0.1',
  default_options: [
    'default_library=static',
  ],
)
rmsd_dep = rmsd_prj.get_variable('rmsd_dep')

Now you can add rmsd_dep to your dependencies and access the public API by the rmsd module.

We recommend to set the default library type of rmsd to static when linking your applications or library against it. Note for library type both and shared rmsd will install itself along with your project.

For more fine-tuned control you can access:

• the library target with rmsd_lib
• the private include dir of this target, containing the Fortran module files, with rmsd_inc
• the license files of rmsd with rmsd_lic

If you are linking your application statically against rmsd and still want to distribute the license files of rmsd (thank you), just use

install_data(
  rmsd_prj.get_variable('rmsd_lic'),
  install_dir: get_option('datadir')/'licenses'/meson.project_name()/'mctc-rmsd',
)

Fortran Package Manager (fpm)

This project supports fpm as build system as well. Just add it to the dependencies in your fpm.toml file:

[dependencies]
[dependencies.mctc-rmsd]
git = "https://github.com/grimme-lab/rmsd-tool"