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
2021-04-11: Adjusted refs for several ED standard tests 2021-04-10: More stable LSQ refinement of wavelengths from ED standard data 2021-04-06: More stable bgl with cubic splines 2021-04-06: Implemented PRINT=RFACTOR 2021-04-05: Added references for bgl tests 2021-04-04: Cleanup in bgl procedures 2021-04-02: Improved format for reports from MC 2021-03-30: Fixed invalid memory access in SCANLAM 2021-03-29: Implemented weighting in TRJXYZ 2021-03-29: Implemented weighting in MC
2021-04-19: Implemented Platform::mlatency() 2021-04-18: For Platform::mbandwidth() implemented named argument singlify: 2021-04-18: Use boolean named arguments for Platform::scimark() 2021-04-18: Reimplemented internal definition of nil and bool objects 2021-04-18: Update year in the legal notice 2021-04-18: Implemented '<=>' method for Symbol class 2021-04-18: UTHash updated to 2.3.0 2021-04-18: Implemented Platfrom::mbandwidth() 2021-04-17: Platform::scimark() can accept two new named arguments, verbose: and singlify: 2021-04-17: Documented starting interpreter in MPI mode