How svenherbers/xiam-2nq works
XIAM-2NQ is a Fortran spectral-fitting program for molecules with up to two quadrupolar nuclei, four internal rotors, and one double-well tunneling motion. The documented product workflow is to fit molecular spectra using a model assembled from semi-rigid-rotor, internal-rotor, and rotation-distortion parameters. The README names the source files but does not describe their runtime calls; the component-to-file assignments below are therefore cautious, and unverified runtime links are dashed. No source excerpts were available to confirm internal control flow.
Main entry points: iamfit.f Spectral fitting · iam.f XIAM-2NQ program · iamv.f Semi-rigid rotor · iamint.f Internal rotors
Components 9
Program and fitting
- XIAM-2NQ program
iam.f - Spectral fitting
iamfit.f
Molecular model
- Semi-rigid rotor
iamv.f - Internal rotors
iamint.f - Quadrupole and tunneling
iamv2.f - Rotor distortion
iamadj.f
Input and output
- Spectral data I/O
iamio.f - Fit results
iamio.f
Other components
- Spectroscopy user
Connections 8
- Spectroscopy user → XIAM-2NQ program: uses
README.md - XIAM-2NQ program → Spectral fitting: fits spectra
- Spectral fitting → Semi-rigid rotor: models rotor
- Spectral fitting → Internal rotors: models internal rotation
- Spectral fitting → Quadrupole and tunneling: models couplings
- Spectral fitting → Rotor distortion: models distortion
- XIAM-2NQ program → Spectral data I/O: reads and writes
- XIAM-2NQ program → Fit results: produces