Public Attributes |
| int | i |
| int | j |
| int | k |
| | indices -- molecule number, file entry number, etc.
|
| double | f |
| | frequency for this mode (usually in wavenumbers)
|
| double | I |
| | intensity of mode, user-defined
|
| double | IR |
| | IR intensity of the mode (absorption, preferrably)
|
| double | RA |
| | RAMAN intensity of the mode (absorption, preferrably)
|
| char * | Desc |
| | free-form description
|
| int | C |
| | complexity factor (number of different motions represented)
|
| int | ns |
| | number of stretches in mode
|
| int | nb |
| | number of angle bends in mode
|
| int | nt |
| | number of torsions in mode
|
| int | nr |
| | number of ring-related motions in mode
|
| stretch * | s |
| | stretches (ns of these)
|
| bend * | b |
| | number of angle bends (na of these)
|
| torsion * | t |
| | torsions (nt of these)
|
| ringmotion * | r |
| | ring-related motions (nr of these)
|
| double | te |
| | extent of translational character in mode
|
| double | re |
| | extent of rotational character in mode
|
| char | ismoltors |
| | 'y' if the whole molecule is torsioning, 'n' if not
|
| vectormag_3D | tv |
| vectormag_3D | rv |
| vectormag_3D | mvs |
| | translation vec, rotation vec, sum of motion vectors
|
| double | maxmag |
| | maximum vector magnitude in native set
|
| double | modemax |
| | maximum s-a-t score in mode set (used to scale vectors to max of 1)
|
| double | maxmodemag |
| | vector magnitude for the modemax vector
|
| double | maxKEmag |
| | for the larges s-a-t assignment, the KE along that assignment
|
| double | TOTmag |
| | Total magnitude of all motions, all molecules.
|
| double | TRmag |
| | Total translation-removed magnitude, all molecules.
|
| double | MRmag |
| | Total molecule-rotation-removed magnitude, all molecules.
|
| double | RRmag |
| | Total residue-rotation-removed magnitude, all molecules.
|
Definition at line 90 of file modes.h.
1.7.6.1 
