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° | RestViol<Obj|All> |
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Get restraint violation statistics |
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| | | Command | | Argument |
| Datatype | | Default | | Min | | Max | |
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| Format: | | RestViol<Obj|All> | Selection | | SELECTION | | - | | - | | - | | |
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| Python: | | resultlist = RestViol<Obj|All>(selection1) | | ||||||||||
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| Menu: | | Simulation > Restrain > Violation statistics | | ||||||||||
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| Related: | | RestEnergy, ListRest , LoadTbl, RestrainDih , RestrainPot, RestrainPar , ScaleRest, ShowRest , HideRest, DelRest | | ||||||||||
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| Required: | |  and the NMR Structure Determination Module | | ||||||||||
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The RestViol command outputs violation statistics for
distance and dihedral angle restraints
: First the sum of all violations and second the maximum violation (in units of Angstrom for distances and degrees for dihedrals).
This feature is useful for rejecting structures with particularily large violations early in the refinement procedure. In the end,
the ensemble is usually sorted based on the restraint violation energy
.
Example 1:
RestViolAll
Get maximum and summed up distance and dihedral angle violations.
Example 2:
dissum,dismax,dihsum,dihmax = RestViolObj 3
As above but for object 3 only, and assign the results to the four specified variables.
Example 3:
viollist() = RestViolObj all
Get the violations for all objects individually and assign them to list
'viollist'.