potList
index
potList.py

A collection of Pot objects - which is itself a Pot object. 
 
An instantiated object will act like a Python Sequence- it is iterable,
indexable (by position number, and by instance name), and the len()
builtin works as expected.
 
Constructor:
  PotList(NAME) 
   NAME is a name given to this instance of the PotList class.
 
Methods:
 
  only the standard potential terms exist:
 
  potName()      - returns 'PotList'
  instanceName() - returns NAME given in the constructor
 
  scale()/ setScale(scaleFac) 
                 - get/set a scale factor for this term
                   NOTE: this is independent of scalings set within
                        the XPLOR interface.
 
  calcEnergy()                   - calc energy without and with gradient
  calcEnergyAndDerivs(DerivList) -   evaluation. Return the value of energy
                                 - these calculate and sum energy of each term
                                 - in the list.
 
  energyReports()      - return a list of energyReport.EnergyReports for 
                         each term.
  clearEnergyReports() - clear the EnergyReport list.
 
  violations()         - report the sum of all violations
  rms()                - report the average rmsd. If the PotList consists of 
                         term which are all the same type, and which contain
                         restraints, the returned value R is computed as
                         
                             R^2 = sum_i N_i * w_i * R_i^2 / (sum_i N_i * w_i)
 
                         where for term i, R_i is rms(), w_i is scale(), N_i is
                         numRestraints(). If the terms are of the same type, 
                         but don't have a meaningful concept of restraint 
                         (numRestraints()==-1), then N_i is set to 1 in the 
                         above equation.
 
  append(pot)          - add a new term to the list.
 
  byName(instanceName) - return the potential term specified.
 

 
Classes
       
__builtin__.object
CDSList_rc_Pot
CDSList_rc_PotPtr
Modified
ModifiedPtr
ModifiedBase
ModifiedBasePtr
PotList_LetterClass
PotList_LetterClassPtr
rc_Pot
PotList
PotListPtr
rc_PotPtr

 
class CDSList_rc_Pot(__builtin__.object)
     Methods defined here:
__del__(self, destroy=<built-in function delete_CDSList_rc_Pot>)
__delitem__(*args)
__getattr__ lambda self, name
__getitem__(*args)
__getslice__(*args)
__init__(self, *args)
__len__(*args)
__repr__(self)
__setattr__ lambda self, name, value
__setitem__(*args)
help(*args)

Data and other attributes defined here:
__dict__ = <dictproxy object at 0x13592b8>
dictionary for instance variables (if defined)
__swig_getmethods__ = {}
__swig_setmethods__ = {}
__weakref__ = <attribute '__weakref__' of 'CDSList_rc_Pot' objects>
list of weak references to the object (if defined)

 
class CDSList_rc_PotPtr(CDSList_rc_Pot)
    
Method resolution order:
CDSList_rc_PotPtr
CDSList_rc_Pot
__builtin__.object

Methods defined here:
__init__(self, this)

Methods inherited from CDSList_rc_Pot:
__del__(self, destroy=<built-in function delete_CDSList_rc_Pot>)
__delitem__(*args)
__getattr__ lambda self, name
__getitem__(*args)
__getslice__(*args)
__len__(*args)
__repr__(self)
__setattr__ lambda self, name, value
__setitem__(*args)
help(*args)

Data and other attributes inherited from CDSList_rc_Pot:
__dict__ = <dictproxy object at 0x13591d8>
dictionary for instance variables (if defined)
__swig_getmethods__ = {}
__swig_setmethods__ = {}
__weakref__ = <attribute '__weakref__' of 'CDSList_rc_Pot' objects>
list of weak references to the object (if defined)

 
class Modified(__builtin__.object)
     Methods defined here:
__call__(*args)
__del__(self, destroy=<built-in function delete_Modified>)
__getattr__ lambda self, name
__init__(self, *args)
__repr__(self)
__setattr__ lambda self, name, value
clear(*args)
set(*args)
update(*args)
value(*args)

Data and other attributes defined here:
MOD_SELF = 1
MOD_SIMULATION = 2
__dict__ = <dictproxy object at 0x13593d0>
dictionary for instance variables (if defined)
__swig_getmethods__ = {}
__swig_setmethods__ = {}
__weakref__ = <attribute '__weakref__' of 'Modified' objects>
list of weak references to the object (if defined)

 
class ModifiedBase(__builtin__.object)
     Methods defined here:
__del__(self, destroy=<built-in function delete_ModifiedBase>)
__getattr__ lambda self, name
__init__(self)
__repr__(self)
__setattr__ lambda self, name, value
registerTo(*args)
unRegister(*args)
updateValues(*args)

Properties defined here:
modified
get = ModifiedBase_modified_get(...)
set = ModifiedBase_modified_set(...)
registeredSimulations
get = ModifiedBase_registeredSimulations_get(...)
set = ModifiedBase_registeredSimulations_set(...)

Data and other attributes defined here:
__dict__ = <dictproxy object at 0x13592f0>
dictionary for instance variables (if defined)
__swig_getmethods__ = {'modified': <built-in function ModifiedBase_modified_get>, 'registeredSimulations': <built-in function ModifiedBase_registeredSimulations_get>}
__swig_setmethods__ = {'modified': <built-in function ModifiedBase_modified_set>, 'registeredSimulations': <built-in function ModifiedBase_registeredSimulations_set>}
__weakref__ = <attribute '__weakref__' of 'ModifiedBase' objects>
list of weak references to the object (if defined)

 
class ModifiedBasePtr(ModifiedBase)
    
Method resolution order:
ModifiedBasePtr
ModifiedBase
__builtin__.object

Methods defined here:
__init__(self, this)

Methods inherited from ModifiedBase:
__del__(self, destroy=<built-in function delete_ModifiedBase>)
__getattr__ lambda self, name
__repr__(self)
__setattr__ lambda self, name, value
registerTo(*args)
unRegister(*args)
updateValues(*args)

Properties inherited from ModifiedBase:
modified
get = ModifiedBase_modified_get(...)
set = ModifiedBase_modified_set(...)
registeredSimulations
get = ModifiedBase_registeredSimulations_get(...)
set = ModifiedBase_registeredSimulations_set(...)

Data and other attributes inherited from ModifiedBase:
__dict__ = <dictproxy object at 0x13598d8>
dictionary for instance variables (if defined)
__swig_getmethods__ = {'modified': <built-in function ModifiedBase_modified_get>, 'registeredSimulations': <built-in function ModifiedBase_registeredSimulations_get>}
__swig_setmethods__ = {'modified': <built-in function ModifiedBase_modified_set>, 'registeredSimulations': <built-in function ModifiedBase_registeredSimulations_set>}
__weakref__ = <attribute '__weakref__' of 'ModifiedBase' objects>
list of weak references to the object (if defined)

 
class ModifiedPtr(Modified)
    
Method resolution order:
ModifiedPtr
Modified
__builtin__.object

Methods defined here:
__init__(self, this)

Methods inherited from Modified:
__call__(*args)
__del__(self, destroy=<built-in function delete_Modified>)
__getattr__ lambda self, name
__repr__(self)
__setattr__ lambda self, name, value
clear(*args)
set(*args)
update(*args)
value(*args)

Data and other attributes inherited from Modified:
MOD_SELF = 1
MOD_SIMULATION = 2
__dict__ = <dictproxy object at 0x13598d8>
dictionary for instance variables (if defined)
__swig_getmethods__ = {}
__swig_setmethods__ = {}
__weakref__ = <attribute '__weakref__' of 'Modified' objects>
list of weak references to the object (if defined)

 
class PotList(rc_Pot)
    
Method resolution order:
PotList
rc_Pot
__builtin__.object

Methods defined here:
__del__(self, destroy=<built-in function delete_PotList>)
__deref__(*args)
__getattr__ lambda self, name
__getitem__(self, cnt)
__getslice__(*args)
__init__(self, *args)
__len__(*args)
__mul__(*args)
__oldinit__ = __init__(self, *args)
__repr__(self)
__setattr__ lambda self, name, value
add(self, pot)
addEnergyReport(*args)
append(self, pot)
byName(*args)
clearEnergyReports(*args)
copy(self, potList)
energyMaybeDerivs0(*args)
energyMaybeDerivs1(*args)
energyMaybeDerivs2(*args)
energyMaybeDerivs3(*args)
energyMaybeDerivs4(*args)
energyReports(*args)
getitem_int(*args)
getitem_string(*args)
help(*args)
incrRefCount(*args)
instanceData(*args)
list(*args)
numRestraints(*args)
pointer(*args)
registerInstanceData(*args)
registerTo(*args)
remove(*args)
removeAll(*args)
renamed_add(*args)
resetPotName(*args)
rms(*args)
setThreshold(*args)
showReport(*args)
simulation(*args)
size(*args)
threshold(*args)
unRegister(*args)
updateValues(*args)
violations(*args)

Properties defined here:
instanceData_
get = PotList_instanceData__get(...)
set = PotList_instanceData__set(...)
modified
get = PotList_modified_get(...)
set = PotList_modified_set(...)
registeredSimulations
get = PotList_registeredSimulations_get(...)
set = PotList_registeredSimulations_set(...)

Data and other attributes defined here:
__swig_getmethods__ = {'instanceData_': <built-in function PotList_instanceData__get>, 'modified': <built-in function PotList_modified_get>, 'registeredSimulations': <built-in function PotList_registeredSimulations_get>}
__swig_setmethods__ = {'instanceData_': <built-in function PotList_instanceData__set>, 'modified': <built-in function PotList_modified_set>, 'registeredSimulations': <built-in function PotList_registeredSimulations_set>}

Methods inherited from rc_Pot:
calcEnergy(*args)
calcEnergyAndDerivs(*args)
instanceName(*args)
potName(*args)
scale(*args)
setScale(*args)

Data and other attributes inherited from rc_Pot:
__dict__ = <dictproxy object at 0x1359670>
dictionary for instance variables (if defined)
__weakref__ = <attribute '__weakref__' of 'rc_Pot' objects>
list of weak references to the object (if defined)

 
class PotListPtr(PotList)
    
Method resolution order:
PotListPtr
PotList
rc_Pot
__builtin__.object

Methods defined here:
__init__(self, this)

Methods inherited from PotList:
__del__(self, destroy=<built-in function delete_PotList>)
__deref__(*args)
__getattr__ lambda self, name
__getitem__(self, cnt)
__getslice__(*args)
__len__(*args)
__mul__(*args)
__oldinit__ = __init__(self, *args)
__repr__(self)
__setattr__ lambda self, name, value
add(self, pot)
addEnergyReport(*args)
append(self, pot)
byName(*args)
clearEnergyReports(*args)
copy(self, potList)
energyMaybeDerivs0(*args)
energyMaybeDerivs1(*args)
energyMaybeDerivs2(*args)
energyMaybeDerivs3(*args)
energyMaybeDerivs4(*args)
energyReports(*args)
getitem_int(*args)
getitem_string(*args)
help(*args)
incrRefCount(*args)
instanceData(*args)
list(*args)
numRestraints(*args)
pointer(*args)
registerInstanceData(*args)
registerTo(*args)
remove(*args)
removeAll(*args)
renamed_add(*args)
resetPotName(*args)
rms(*args)
setThreshold(*args)
showReport(*args)
simulation(*args)
size(*args)
threshold(*args)
unRegister(*args)
updateValues(*args)
violations(*args)

Properties inherited from PotList:
instanceData_
get = PotList_instanceData__get(...)
set = PotList_instanceData__set(...)
modified
get = PotList_modified_get(...)
set = PotList_modified_set(...)
registeredSimulations
get = PotList_registeredSimulations_get(...)
set = PotList_registeredSimulations_set(...)

Data and other attributes inherited from PotList:
__swig_getmethods__ = {'instanceData_': <built-in function PotList_instanceData__get>, 'modified': <built-in function PotList_modified_get>, 'registeredSimulations': <built-in function PotList_registeredSimulations_get>}
__swig_setmethods__ = {'instanceData_': <built-in function PotList_instanceData__set>, 'modified': <built-in function PotList_modified_set>, 'registeredSimulations': <built-in function PotList_registeredSimulations_set>}

Methods inherited from rc_Pot:
calcEnergy(*args)
calcEnergyAndDerivs(*args)
instanceName(*args)
potName(*args)
scale(*args)
setScale(*args)

Data and other attributes inherited from rc_Pot:
__dict__ = <dictproxy object at 0x1359590>
dictionary for instance variables (if defined)
__weakref__ = <attribute '__weakref__' of 'rc_Pot' objects>
list of weak references to the object (if defined)

 
class PotList_LetterClass(__builtin__.object)
     Methods defined here:
__del__(self, destroy=<built-in function delete_PotList_LetterClass>)
__getattr__ lambda self, name
__getitem__(self, cnt)
__getslice__(*args)
__init__(self, *args)
__len__(*args)
__repr__(self)
__setattr__ lambda self, name, value
add(self, pot)
addEnergyReport(*args)
append(self, pot)
byName(*args)
calcEnergy(*args)
calcEnergyAndDerivs(*args)
clearEnergyReports(*args)
copy(self, potList)
energyMaybeDerivs0(*args)
energyMaybeDerivs1(*args)
energyMaybeDerivs2(*args)
energyMaybeDerivs3(*args)
energyMaybeDerivs4(*args)
energyReports(*args)
getitem_int(*args)
getitem_string(*args)
help(*args)
list(*args)
numRestraints(*args)
remove(*args)
removeAll(*args)
renamed_add(*args)
rms(*args)
showReport(*args)
size(*args)
violations(*args)

Data and other attributes defined here:
__dict__ = <dictproxy object at 0x1359600>
dictionary for instance variables (if defined)
__swig_getmethods__ = {}
__swig_setmethods__ = {}
__weakref__ = <attribute '__weakref__' of 'PotList_LetterClass' objects>
list of weak references to the object (if defined)

 
class PotList_LetterClassPtr(PotList_LetterClass)
    
Method resolution order:
PotList_LetterClassPtr
PotList_LetterClass
__builtin__.object

Methods defined here:
__init__(self, this)

Methods inherited from PotList_LetterClass:
__del__(self, destroy=<built-in function delete_PotList_LetterClass>)
__getattr__ lambda self, name
__getitem__(self, cnt)
__getslice__(*args)
__len__(*args)
__repr__(self)
__setattr__ lambda self, name, value
add(self, pot)
addEnergyReport(*args)
append(self, pot)
byName(*args)
calcEnergy(*args)
calcEnergyAndDerivs(*args)
clearEnergyReports(*args)
copy(self, potList)
energyMaybeDerivs0(*args)
energyMaybeDerivs1(*args)
energyMaybeDerivs2(*args)
energyMaybeDerivs3(*args)
energyMaybeDerivs4(*args)
energyReports(*args)
getitem_int(*args)
getitem_string(*args)
help(*args)
list(*args)
numRestraints(*args)
remove(*args)
removeAll(*args)
renamed_add(*args)
rms(*args)
showReport(*args)
size(*args)
violations(*args)

Data and other attributes inherited from PotList_LetterClass:
__dict__ = <dictproxy object at 0x13593d0>
dictionary for instance variables (if defined)
__swig_getmethods__ = {}
__swig_setmethods__ = {}
__weakref__ = <attribute '__weakref__' of 'PotList_LetterClass' objects>
list of weak references to the object (if defined)

 
class rc_Pot(__builtin__.object)
     Methods defined here:
__del__(self, destroy=<built-in function delete_rc_Pot>)
__getattr__ lambda self, name
__init__(self, *args)
__repr__(self)
__setattr__ lambda self, name, value
calcEnergy(*args)
calcEnergyAndDerivs(*args)
instanceData(*args)
instanceName(*args)
potName(*args)
scale(*args)
setScale(*args)

Data and other attributes defined here:
__dict__ = <dictproxy object at 0x1359440>
dictionary for instance variables (if defined)
__swig_getmethods__ = {}
__swig_setmethods__ = {}
__weakref__ = <attribute '__weakref__' of 'rc_Pot' objects>
list of weak references to the object (if defined)

 
class rc_PotPtr(rc_Pot)
    
Method resolution order:
rc_PotPtr
rc_Pot
__builtin__.object

Methods defined here:
__init__(self, this)

Methods inherited from rc_Pot:
__del__(self, destroy=<built-in function delete_rc_Pot>)
__getattr__ lambda self, name
__repr__(self)
__setattr__ lambda self, name, value
calcEnergy(*args)
calcEnergyAndDerivs(*args)
instanceData(*args)
instanceName(*args)
potName(*args)
scale(*args)
setScale(*args)

Data and other attributes inherited from rc_Pot:
__dict__ = <dictproxy object at 0x1359600>
dictionary for instance variables (if defined)
__swig_getmethods__ = {}
__swig_setmethods__ = {}
__weakref__ = <attribute '__weakref__' of 'rc_Pot' objects>
list of weak references to the object (if defined)

 
Functions
       
help(...)