To build this project from the source code in this repository you need to have
- a Fortran compiler supporting Fortran 2008
- meson version 0.53 or newer
- a build-system backend, i.e. ninja version 1.7 or newer
Setup a build with
meson setup _build
You can select the Fortran compiler by the FC environment variable, currently this project supports GCC and Intel compilers.
To compile the project run
meson compile -C _build
You can run the projects testsuite with
meson test -C _build --print-errorlogs
If the testsuite passes you can install with
meson configure _build --prefix=/path/to/install
meson install -C _build
This might require administrator access depending on the chosen install prefix.
Now you are ready to use mctc-rmsd.
To calculate the RMSD between two structures use the mctc-rmsd(1) program with
mctc-rmsd struc-a.xyz struc-b.xyz
The RMSD is calculated relative to the first provided structure. Multiple structures can be provided to perform additional RMSD calculations,
mctc-rmsd coord conf-1.xyz conf-2.xyz conf-3.xyz
To select a subset of atoms use a filter
mctc-rmsd xrd.pdb opt.pdb --filter heavy
The heavy atom RMSD (excluding all H atoms) is built-in by default.
New filter can be defined in the mctc.toml configuration file in the current directory or in your home directory with:
[rmsd.filter]
# Definition of the built-in heavy atom filter
heavy.exclude = ["H", "h"]
# Include all carbon, nitrogen and oxygen atoms
organic.include = [6, 7, 8]For more details look up the manual page.
This project is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
This project is distributed in the hope that it will be useful, but without any warranty; without even the implied warranty of merchantability or fitness for a particular purpose. See the GNU Lesser General Public License for more details.
Unless you explicitly state otherwise, any contribution intentionally submitted for inclusion in this project by you, as defined in the GNU Lesser General Public license, shall be licensed as above, without any additional terms or conditions.