xplorPotTools
index
xplorPotTools.py


Tools to help manipulate and analyze XPLOR energy terms

 
Classes
       
PY_Restraint
PotData

 
class PY_Restraint
     Methods defined here:
__init__(s, pot, name, diff)
diff(s)
name(s)
violated(s)

 
class PotData
     Methods defined here:
__init__(s, pot)

 
Functions
       
addRestraintsMethod(term)

    add a restraints() method
    
analyze(potList)
perform analysis of XplorPot terms and return nicely formatted summary.
 
    Note on VDW (nonbonded) violations:
      The analysis here does not heed any XPLOR constraints interaction
      statements: all nonbonded violations are always reported.
    
calcPotData(term)
return PotData values for the given XPLOR term
    
restraints_meth(pot)

 
Data
        defaultThresholds = {'ANGL': 2, 'BOND': 0.050000000000000003, 'CARB': 1.0, 'CDIH': 5, 'COUP': 1.0, 'DIHE': 2, 'HBDA': 0.0, 'IMPR': 2, 'NOE': 0.5, 'VDW': 0.20000000000000001}