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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 theFC 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/installmeson install -C _build

This might require administrator access depending on the chosen install prefix.Now you are ready to usemctc-rmsd.

To calculate the RMSD between two structures use themctc-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 themctc.toml configuration file in the current directory or in your home directory with:

[rmsd.filter]# Definition of the built-in heavy atom filterheavy.exclude = ["H","h"]# Include all carbon, nitrogen and oxygen atomsorganic.include = [6,7,8]

For more details look upthe manual page.

This project is free software: you can redistribute it and/or modify it underthe terms of the GNU Lesser General Public License as published bythe 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 ofmerchantability or fitness for a particular purpose. See theGNU Lesser General Public License for more details.

Unless you explicitly state otherwise, any contribution intentionallysubmitted for inclusion in this project by you, as defined in theGNU Lesser General Public license, shall be licensed as above, without anyadditional terms or conditions.