Some Changes to the Channel-5 Input "Instruction" Data File introduced in or since Version 3.0

Rather than having to copy the experimental data file read on Channel-4 to a particular location, the program now simply requires than the name (or location and name) of that data file be input as an entry (READ statement #2) in the main instruction data file.

Parameter ROBUST, which controls whether or not robust least-squares fitting is to be used, is input in READ #3.

The input command structure now treats the representations of G(v) and Bv separately, so READ #6 inputs separate parameters NDEGv and NDEBv to specify which representation is to be used (band-constant, Dunham, pure NDE, MXS or independent term values), and separate parameters IFXGv and IFXBv to specify whether they are to be held fixed or fitted. This now allows a pure NDE or MXS representation of the vibrational energies to by used with a Dunham-type or band constant representation for Bv, and the independent fixing of G(v) and Bv should facilitates stabilizing some fits, especially when NDE expansions are used.

The above change means that parameters controlling Dunham and/or NDE fits for G(v) and Bv must now be input separately, so READ #10 now inputs only the power of the Dunham G(v) expansion, while if a Dunham expansion is used for Bv its order is now input in READ #20 (and if IFXBv > 0, the associated Y_{l,1} parameters through READ #21). Similarly, when an NDE expansion is used for Bv, the parametesr specifying the type and order of the expansion are now input separately, instead of with the vibrational NDE control parameters, since the latter may be used without the former (though not vise versa).

NOTE that the program allows NDE for G(v) to be used with either NDE or Dunham representations for Bv, but an NDE function cannot be used for Bv unless an NDE or MXS function is used for G(v). Similarly, use of a band constant representation for G(v) requires the same to be done for Bv and the CDC's.

The parameters controlling the representation of Lambda doubling or doublet Sigma splittings are now entirely decoupled from those governing representation of the mechanical rotation, and all enter through Reads #31 through 35. The independent Read statememts (optionally) used for efREF are now gone.