Procedures Details

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Determining J ranges and Colours

J ranges

To determine the minimum and maximum J value (Jmin and Jmax) included in a simulation PGOPHER will look in the following locations in order and the first that is not negative is taken:

1. Manifold
2. Molecule
3. Species
4. For Jmin: Lowest possible J
5. For Upper manifold: Lower state J +/- maximum change in J

Colour

To determine the colour used in plots when (show parts) is selected, PGOPHER will look in the following locations and take the first one that is not set to "None":

1. Transition Moment
2. Lower State
3. Lower Manifold
4. Lower Molecule
5. Species
   
6. Upper State
7. Upper Manifold
8. Upper Molecule