modes.h File Reference

Header file for vibrational modes. More...

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Classes
struct	intset
struct	vibindex
struct	vibaddr
struct	stretch
struct	bend
struct	torsion
struct	ringmotion
struct	vibmode
struct	twoassign
struct	ringassign
struct	assignment
struct	assn_brief
struct	atommode
Functions
void	get_transition_intensity (molecule *M, int xl, int vl, vibmode *v, atype *ATYPE, FILE *F)

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Detailed Description

Header file for vibrational modes.

Begun 20070519 by Lachele Foley This file contains structures to be used for descriptions of vibrational modes. Most of the definitions should be obvious to most folks who are concerned with vibrations. But, a few, like the "extent of" descriptors, will not be so evident. Eventually, I'll document how they are determined -- they basically boil down to normalized dot products, but the exact definitions might be more subtle.

Definition in file modes.h.