Bug Fix

This version fixes a bug where certain polymer chemistry definitions contained residual chemical elements from a previous version that no longer exist in the new one. These “dummy” chemical elements were primarily used for debugging. Mass calculations were not affected, but these now-unrecognized chemical elements were causing the application to crash.

Formulas Can Include Floating Point Values

A chemical formula is conventionally composed of chemical element symbols associated with an integer quantity (C6, H12, O6). In this new version, chemical formulas can include decimal quantities. This change now allows calculations based on Averagine. This is just the beginning, but I wanted to try this modification to see if it works well. The tests I conducted do not seem to produce any notable slowdown in the execution of calculations (computers work much faster with integers than with floating-point decimal numbers).

I welcome any feedback regarding the performance of these calculations.

Project Structuring

This version introduces a new project structure (transparent to the user): the previously used private static libraries libmass and libmassgui for building massXpert2 have been extracted from the code and are now two shared libraries libXpertMass and libXpertMassGui (*.dll on MS Windows and *.so on UNIX/Linux).

Debian

Debian packages are now available as the libXpertMass and libXpertMassGui libraries have been accepted by the FTPMasters into the official Debian repositories.