molar 0.3.0

Molar is a rust library for analysis of MD trajectories and molecular modeling
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MolAR

MolAR is a Molecular Analysis and modeling library for Rust.

What is molar?

Molar is a rust library for molecular analysis and modeling. It is started as a successor of Pteros molecular modeling library, which is written in C++ and become hard to develop and maintain due to all C++ idiosyncrasies. Eventually molar may become a "Pteros 3.0".

Molar is designed to simplify the analysis of molecular dynamics trajectories and to implement new analysis algorithms. Molar is intended to provide facilities, which are routinely used in all molecular analysis programs, namely input/output of popular file formats, powerful and flexible atom selections, geometry transformations, RMSD fitting and alignment, etc.

Features

  • Reading and writing PDB, GRO, XTC files.
  • Reading Gromacs TPR files.
  • Selections using the syntaxis similar to VMD and Pteros.
  • Subselections and splitting selections.
  • SASA calculations with the fastest PowerSasa method.
  • RMSD fitting and alignment
  • Basic algorithm (center of mass, center of geometry, etc.)
  • PBC unwrapping
  • Automatic seamless compiling and linking with VMD molfile and xdrfile libraries and the git version of Gromacs.

Current status

Molar is currently close to be usable in useful projects. Documentation is still missing.

Dependencies

Molar depends on C/C++ compiler and CMake for compiling third-party libraries.

Change log

v0.3.0

  • Selection kinds are introduced allowing for chosing between overlapping single-threaded mutable, overlapping multi-threaded immmutable and non-overlapping multi-threaded mutable kinds.
  • Distance seacrh is parallelized automatically.