SOLCHEM-356

New feature: specification of initial surface fractions in COSMOplex as input at the command line and in the UI, e.g. useful for surfactant occupations at an interface

SOLCHEM-399

Improved presentation of initial composition of the system and compound distribution in the system. Introduction of final table with compound distribution at the inner, outer phase and the interface/surface, using the Gibbs dividing surface definition (for a single phase boundary in the system).

SOLCHEM-420

COSMOplex UI elements are not updated by calculation results, their presentation is restricted to the "Results" panel. Added or modified jobs are not dependent on the job status anymore.

SOLCHEM-445

Most probable orientations and their relative energies are written for all conformers in a COSMOplex related calculation to an extended result file

SOLCHEM-458

New feature: new COSMOplex job from current results of an executed job available in the graphical user interface. The command line interface supports recursive calls of jobs to improve speed of sequential calculations (e.g., concentration or temperature grids). To improve reproducability of jobs further, a two-step process is invoked involving coarse and refinement calculations, where the results of coarse calculations are used for a restart in case refinement calculations failed.

SOLCHEM-470

New feature surface-enriched and extended feature interface-enriched, taking into account enrichment of surfactants at a phase boundary significantly beyond the concentration in the bulk phase

SOLCHEM-547

User defined phases are read in from COSMOplex input files in the graphical user interface

SOLCHEM-553

Scientific update of the DIRPLEX functionality, with a directional cluster occupation in +/-/0 direction with geometrical cluster occupation including a reduction factor. Increased stability of DIRPLEX with more reasonable pressure and volume distribution profiles. The latest DIRPLEX version is implemented as new calculation default in COSMOplex.

SOLCHEM-576

Improved handling of high energy states in COSMOplex

SOLCHEM-623

Automatic switch to scientific notation where necessary in the result tables, e.g., at low surfactant concentrations.

SOLCHEM-409

COSMOplex temperature units are converted automatically by the UI know in alignment with the COSMOtherm UI.

SOLCHEM-421

COSMOplex Job "Results" panel only presented in case results are actually available. Otherwise, return to the "Start Job" panel. Previously, the job results panel was highlighted in green, even though the current job did not have any results, but some other jobs in the "Job List".

SOLCHEM-435

A new logging functionality was implemented in the graphical user interface of COSMOplex. A new message box shows up in the rare event of the calculation library crash with useful debug information to increase the stability and user experience of the software.

SOLCHEM-476

Successful handling of digit-only compound names by the COSMOperm wrapper implemented.

SOLCHEM-522

Fixed issue related to fragmentation file of the alkyl extension functionality in COSMOplex.

SOLCHEM-601

Default orientation of surfactant or phospholipid molecules in micelles and membrane systems, polarity moment vector direction is always towards the outer bulk phase. Unless, the option "inverse" is explicitly specified.