UNEXTitle

UNEX is a programming environment for investigation of molecular structure. We develop new and existing experimental methods and combine them to increase accuracy and precision of results. At the current stage the full support of gas electron diffraction (GED) investigations is provided, from the calibration of instruments and data reduction to the refinement of molecular structure. Additionally, rotational constants can be used solely or in combination with GED data for determination of molecular geometry.

Cite UNEX as

Recent activity

UNEX 1.6

2020-07-05:  Code cleanup in SEARCH
2020-07-05:  Group numbers for sM scale factors must be defined explicitly
2020-07-03:  Fixed division-by-zero in calculation of correlations in MINIMIZE
2020-06-17:  Better formatting of W2 and W12 tables after LSQ minimization
2020-06-17:  Force flushing output of PRINT commands
2020-06-17:  Better formatting for PRINT=TERMS
2020-06-05:  Print indices of parameters with maximal deviations for RESTRGEOM
2020-05-26:  Print warnings if restrgeom parameters have zero stdevs
2020-05-25:  Print rank and nullity of LSQ design matrix
2020-05-23:  Manual updated

UNEX 2.0

2020-07-06:  Implemented fvector * float multiplication
2020-07-06:  Implemented arithmetic operations for instances of FVector
2020-07-06:  UML: implemented uml_mh_sv_add() and uml_mh_sv_sub()
2020-07-06:  Reimplemented FVector#fill() and fill!()
2020-07-05:  In some tests added checks for existence of input files
2020-07-04:  Method ED::Pattern#scan_profile_center() renamed to the more consistent scancc_avprof_lsqre()
2020-07-04:  ED::Pattern#scancc_avprof_plsq() has new named argument dzthr:
2020-07-04:  Implemented ED::Pattern#scancc_avprof_plsq() and Image#sumsqr()
2020-07-03:  Added syntax for hashes
2020-07-03:  ED::Pattern#scan_profile_center() can take into account skewness and kurtosis
UNEX@SomoniPeak
UNEX and its main developer Yury Vishnevskiy (on the right) at the top of Ismoil Somoni Peak (7495 m) on Aug 9, 2017.