pot |
index |
Pot, a generic energy term.
All Xplor-NIH energy terms derive from this object. It contains the following
member functions:
instanceName() - name given to the energy term when it is created.
potName() - the type of energy term
calcEnergy() - calculate energy, returns the energy value.
calcEnergyAndDerivs(derivs) - calculate energy, derivatives,
returns the energy value.
scale() - energy scale factor
setScale(val) - set this value.
numRestraints() - return the number of restraints defined for this term.
Returns -1 if no reasonable value can be assigend.
violations() - return number of violated restraints. Returns -1 if no
reasonable value can be assigend.
rms() - return root mean square deviation for this term. Returns -1
if no reasonable value can be assigend.
threshold() - threshold deviation above which a restraint is considered
violated.
setThreshold(val) - set this value.