Directory dependency graph for pre:
Files | |
| file | PREEnergy.cc |
| Implementation of class PREEnergy. | |
| file | PREEnergy.fwd.hh |
| forward declaration for PREEnergy.hh | |
| file | PREEnergy.hh |
| class that calculates energy from NMR paramagnetic relaxation enhancement data | |
| file | PREEnergyCreator.hh |
| Declaration for the class that connects PREEnergy with the ScoringManager. | |
| file | PREMover.cc |
| Mover that converts NMR PRE rates into CB-CB atom pair distances and assigns them as atom pair constraints to the pose. In case of degenerate spins (e.g. degenerate protons or symmetric spins) an AmbiguousNMRDistanceConstraint is created. As constraints function a SplineFunc is fitted to a PRE distance histogram. By default, the histogram file is read from the spinlabel database and the generated spline potential converts the HN PRE distances into CB-CB distance constraints. Alternatively, the user can provide a different histogram file to generate CB-CB distance constraints from PRE rates collected for a different type of PRE nucleus e.g. 15N or 1HA. | |
| file | PREMover.fwd.hh |
| forward declaration for PREMover | |
| file | PREMover.hh |
| Mover that converts NMR PRE rates into CB-CB atom pair distances and assigns them as atom pair constraints to the pose. In case of degenerate spins (e.g. degenerate protons or symmetric spins) an AmbiguousNMRDistanceConstraint is created. As constraints function a SplineFunc is fitted to a PRE distance histogram. By default, the histogram file is read from the spinlabel database and the generated spline potential converts the HN PRE distances into CB-CB distance constraints. Alternatively, the user can provide a different histogram file to generate CB-CB distance constraints from PRE rates collected for a different type of PRE nucleus e.g. 15N or 1HA or a different spinlabel type. | |
| file | PREMoverCreator.hh |
| This class will create instances of PREMover for the MoverFactory. | |
