- News -

DateMessage
Aug 12 2017- Added new spectroscopy module (including bulk phase ROA spectra), see article.
- Added fixed plane projection analysis.
- TRAVIS can now (again) read atom velocities from file.
- Better handling of custom atom labels from force field MD.
- Molecule recognition is much faster now.
- Many more small improvements and fixes.
Oct 13 2016Fixed a bug in writing volumetric data (e.g., SDFs) to PLT files. Cube files were not affected.
Oct 02 2016Fixed some compiler warnings due to strict compiler default flags on Debian.
Sep 19 2016Fixed a compile-time error that appeared with GCC 6.2.
Sep 04 2016- Fixed a critical bug in intermittent autocorrelation functions. Please consider recalculating your older intermittent ACFs.
- Added ability to rename individual atoms and add comments in trajectory processing ("proc").
- Switched some internal data structures to double precision.
- Some more small improvements and fixes.
Feb 23 2016- Added calculation of VCD spectra to public version (see article).
- Added Voronoi integration of electron density for dipole moments to public version (see article).
- Some small bug fixes.
Jan 01 2016- Fixed a critical bug in SDF computation. All SDFs of periodic systems have been concerned. Please check your results.
- Added ability to read atomic charges from 4th column of LAMMPS trajectories.
- Molecular dipole vectors can now (again) be used in angular analyses.
- Fixed a bug with fluctuating atom charges in non-neutral molecules.
- Fixed compatibility of .dot files with newer versions of GraphViz.
- Several small fixes and improvements.
Nov 07 2015- Added structure factor calculation to public version.
- Different print levels for Voronoi analysis avoid unnecessary output.
- Domain analysis now writes histograms of all quantities.
- Improved handling of Wannier centers in non-orthorhombic boxes.
- Normal coordinate analysis now writes results even if not converged.
Sep 16 2015- Added Domain Analysis feature to the public version (see article).
- Fixed a crash when trying to rename unknown elements.
- Several small bugfixes and improvements.
Feb 05 2015- Reworked handling of character strings: No more buffer overflows when many observations are involved.
- Ability to read cell geometry from comment line of XYZ files.
- Added element data for Lanthanides and Actinides.
Jan 21 2015- File names which are too long for the file system are now truncated.
- Fixed a bug which occured when combining many different observations.
Oct 21 2014Fixed a crash in the Raman module in conjunction with some trajectory formats. The content of Raman spectra is not affected by this bug.
Oct 09 2014- Fixed a (seldomly occuring) bug in the PDB/LAMMPS/DLPOLY file parsers.
- Some general stability/performance improvements.
Sep 02 2014Fixed a bug in writing XYZ trajectories of periodic molecules (polymers, lattices).
Sep 01 2014- Introduced ability to handle non-orthorhombic simulation cells.
- Added new CDF channels: Point-line distance and point-plane distance.
- Implemented decomposition of MD-derived power spectra into normal modes.
- Introduced support for reading Amber trajectories (at least one format).
- Plot files are now compatible to Wolfram Mathematica 8/9.
- Fixed bugs in the parser for xyz and mol2 files.
- Some more bugfixes and general improvements.
Jan 17 2014- Added new analysis: Plane Projection Distribution Function.
- Added more options for processing trajectories ("proc").
- Fixed a few bugs.
Nov 15 2013- Improved the "cut cluster" and "reference environment" analyses.
- TRAVIS now writes its PID to the logfile on Linux.
- Fixed a few bugs.
Sep 19 2013Fixed another bug in the PDB file parser. (*sigh*)
Sep 07 2013- Fixed a bug related to Intermittent Lifetime Functions with finite gap size.
- Fixed a bug in the PDB file parser.
- Several minor improvements.
Jul 20 2013- Added new analysis: Fixed Plane Density Profiles.
- X, Y, Z contributions to MSDs can now be calculated separately.
- Some changes in the Raman module.
- TRAVIS now supports DLPOLY trajectories with velocity/force information.
- Several bugfixes (coordinate unwrapping, custom virtual atoms, ...).
Jul 06 2013A short tutorial on the calculation of infrared as well as Raman spectra from MD is online.
Jul 04 2013TRAVIS now is listed in the Arch Linux User Repository.
May 30 2013- Added stream mode for direct streaming of position data into TRAVIS through named pipe.
- Added +/- correlation plot to CDFs.
- Several minor improvements (IR spectra, RDF normalisation, ...)
- Several bugfixes (Conditions in CDFs, Van Howe correlation function, ...)
Jan 23 2013- Added module for calculation of IR and Raman spectra.
- Several minor improvements (MSD, dipoles from Wannier centers, molecule recognition, ...)
- Several bugfixes (reading PDB files, dihedral angles, Van Howe correlation function, ...)
Dec 24 2012- Added additional Gnuplot output for contour plots (Mathematica no longer required).
- Introduced configuration file "travis.conf" to control default behavior.
- Better support for custom atom labels.
- Better support for non-periodic systems.
- Fixed several bugs.
Nov 19 2012The TRAVIS homepage has moved to http://www.travis-analyzer.de
Jul 26 2012- Fixed a bug in the PDB file parser.
- Added support for writing SDF data in units of uniform particle density.
- Fixed a bug in the SDF calculation module:
Please Note: All SDF iso-values (unit nm^-3) were too large for a factor of 8. This was fixed. Please take care.
Jul 07 2012- TRAVIS can now read LAMMPS and DLPOLY trajectories.
- Added direct computation of diffusion coefficients (linear fit to MSD).
- Fixed several bugs.
May 04 2012- Moved uncommon questions to "advanced mode" - easier handling.
- Fixed several bugs.
- Improved support for 3D CDFs.
Feb 14 2012- TRAVIS can now handle more than 32768 atoms.
- Introduced pseudo-molecules for more flexibility.
- Improved handling of custom atom labels.
- Better checking for memory overflow.
- Fixed several bugs.
Oct 07 2011- Fixed a bug in the ring system processing.
- Improved tick placement in contour plots.
- Improved input of complex structural conditions.
- Added support for non-rectangular structural conditions.
Oct 06 2011- Fixed several bugs.
- Removed dependency on malloc.h, which was missing on some systems.
- TRAVIS now recognizes ring systems and automatically defines ring centers.
- All scalar quantities may now be calculated also as first or second time derivative.
Aug 11 2011Fixed a bug in UniteMolecules() and in the command line parser.
Aug 09 2011Fixed some "const char*" warnings and errors on newer compiler versions.
Aug 01 2011First public version of TRAVIS can be downloaded.
Apr 18 2011The homepage of TRAVIS is online.