probDistPot
index
probDistPot.py


Potential term to restrain the protein in with the density map derived either 
from experimental or theory. 
 
constructor: ProbDistPot(instance,targetMap,
                        atomsel,CDataflag,sim);
             - targetMap contains the map to which the structure need to be
               fitted
             - atomSel contains the atoms that is used to generate the 
               map from the current simulation.
             - CDataflag a flag that helps in copying the density value 
               from the targetMap to the newly created map. 
 
 
methods:
 calcEnergy()                  - calc energy, returns the energy value.
  calcEnergyAndDerivs(derivs)  - calc energy, derivs, returns the energy value.
 
  rms()                        - ranges from 0 to 1. 0 means the maps matches 
                                 perfectly. 1 means maps are dissimilar.
 
  scale()                      - scale factor for this energy term.
 
  info()                       - current info about the state of this instance
 
 
 
# This file was created automatically by SWIG.
# Don't modify this file, modify the SWIG interface instead.
# This file is compatible with both classic and new-style classes.

 
Classes
       
__builtin__.object
Modified
ModifiedPtr
ModifiedBase
ModifiedBasePtr
ProbDistPot
ProbDistPotPtr
ProbDistPot_LetterClass
ProbDistPot_LetterClassPtr

 
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 0x272ad38>

 
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 0x272ad38>

 
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 0x272ab78>

 
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 0x272a980>

 
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 ProbDistPot(__builtin__.object)
   
 

 
  Methods defined here:
__del__(self, destroy=<built-in function delete_ProbDistPot>)

 
__deref__(*args)

 
__getattr__ lambda self, name

 
__init__(self, *args)

 
__mul__(*args)

 
__oldinit__ = __init__(self, *args)

 
__repr__(self)

 
__setattr__ lambda self, name, value

 
calcEnergy(*args)

 
calcEnergyAndDerivs(*args)

 
decrRefCount(*args)

 
energyMaybeDerivs0(*args)

 
energyMaybeDerivs1(*args)

 
energyMaybeDerivs2(*args)

 
energyMaybeDerivs3(*args)

 
energyMaybeDerivs4(*args)

 
ensWeight(*args)

 
help(*args)

 
incrRefCount(*args)

 
info(*args)

 
instanceData(*args)

 
instanceName(*args)

 
numRestraints(*args)

 
pointer(*args)

 
potName(*args)

 
potType(*args)

 
registerInstanceData(*args)

 
registerTo(*args)

 
resetPotName(*args)

 
rms(*args)

 
scale(*args)

 
setEnsWeights(*args)

 
setPotType(*args)

 
setScale(*args)

 
setThreshold(*args)

 
setUseSimEnsWeights(*args)

 
simulation(*args)

 
threshold(*args)

 
unRegister(*args)

 
updateDelta(*args)

 
updateValues(*args)

 
useSimEnsWeights(*args)

 
violations(*args)

 

Properties defined here:
U

 
get = ProbDistPot_U_get(...)

 
set = ProbDistPot_U_set(...)

 
Va

 
get = ProbDistPot_Va_get(...)

 
set = ProbDistPot_Va_set(...)

 
Vb

 
get = ProbDistPot_Vb_get(...)

 
set = ProbDistPot_Vb_set(...)

 
instanceData_

 
get = ProbDistPot_instanceData__get(...)

 
set = ProbDistPot_instanceData__set(...)

 
modified

 
get = ProbDistPot_modified_get(...)

 
set = ProbDistPot_modified_set(...)

 
numAtoms

 
get = ProbDistPot_numAtoms_get(...)

 
set = ProbDistPot_numAtoms_set(...)

 
prStruct

 
get = ProbDistPot_prStruct_get(...)

 
set = ProbDistPot_prStruct_set(...)

 
registeredSimulations

 
get = ProbDistPot_registeredSimulations_get(...)

 
set = ProbDistPot_registeredSimulations_set(...)

 
rmsval

 
get = ProbDistPot_rmsval_get(...)

 
set = ProbDistPot_rmsval_set(...)

 
targetMap

 
get = ProbDistPot_targetMap_get(...)

 
set = ProbDistPot_targetMap_set(...)

 

Data and other attributes defined here:
__dict__ = <dictproxy object at 0x272ad70>

 
dictionary for instance variables (if defined)
__swig_getmethods__ = {'U': <built-in function ProbDistPot_U_get>, 'Va': <built-in function ProbDistPot_Va_get>, 'Vb': <built-in function ProbDistPot_Vb_get>, 'instanceData_': <built-in function ProbDistPot_instanceData__get>, 'modified': <built-in function ProbDistPot_modified_get>, 'numAtoms': <built-in function ProbDistPot_numAtoms_get>, 'prStruct': <built-in function ProbDistPot_prStruct_get>, 'registeredSimulations': <built-in function ProbDistPot_registeredSimulations_get>, 'rmsval': <built-in function ProbDistPot_rmsval_get>, 'targetMap': <built-in function ProbDistPot_targetMap_get>}
__swig_setmethods__ = {'U': <built-in function ProbDistPot_U_set>, 'Va': <built-in function ProbDistPot_Va_set>, 'Vb': <built-in function ProbDistPot_Vb_set>, 'instanceData_': <built-in function ProbDistPot_instanceData__set>, 'modified': <built-in function ProbDistPot_modified_set>, 'numAtoms': <built-in function ProbDistPot_numAtoms_set>, 'prStruct': <built-in function ProbDistPot_prStruct_set>, 'registeredSimulations': <built-in function ProbDistPot_registeredSimulations_set>, 'rmsval': <built-in function ProbDistPot_rmsval_set>, 'targetMap': <built-in function ProbDistPot_targetMap_set>}
__weakref__ = <attribute '__weakref__' of 'ProbDistPot' objects>

 
list of weak references to the object (if defined)

 
class ProbDistPotPtr(ProbDistPot)
   
 

 
 
Method resolution order:
ProbDistPotPtr
ProbDistPot
__builtin__.object

Methods defined here:
__init__(self, this)

 

Methods inherited from ProbDistPot:
__del__(self, destroy=<built-in function delete_ProbDistPot>)

 
__deref__(*args)

 
__getattr__ lambda self, name

 
__mul__(*args)

 
__oldinit__ = __init__(self, *args)

 
__repr__(self)

 
__setattr__ lambda self, name, value

 
calcEnergy(*args)

 
calcEnergyAndDerivs(*args)

 
decrRefCount(*args)

 
energyMaybeDerivs0(*args)

 
energyMaybeDerivs1(*args)

 
energyMaybeDerivs2(*args)

 
energyMaybeDerivs3(*args)

 
energyMaybeDerivs4(*args)

 
ensWeight(*args)

 
help(*args)

 
incrRefCount(*args)

 
info(*args)

 
instanceData(*args)

 
instanceName(*args)

 
numRestraints(*args)

 
pointer(*args)

 
potName(*args)

 
potType(*args)

 
registerInstanceData(*args)

 
registerTo(*args)

 
resetPotName(*args)

 
rms(*args)

 
scale(*args)

 
setEnsWeights(*args)

 
setPotType(*args)

 
setScale(*args)

 
setThreshold(*args)

 
setUseSimEnsWeights(*args)

 
simulation(*args)

 
threshold(*args)

 
unRegister(*args)

 
updateDelta(*args)

 
updateValues(*args)

 
useSimEnsWeights(*args)

 
violations(*args)

 

Properties inherited from ProbDistPot:
U

 
get = ProbDistPot_U_get(...)

 
set = ProbDistPot_U_set(...)

 
Va

 
get = ProbDistPot_Va_get(...)

 
set = ProbDistPot_Va_set(...)

 
Vb

 
get = ProbDistPot_Vb_get(...)

 
set = ProbDistPot_Vb_set(...)

 
instanceData_

 
get = ProbDistPot_instanceData__get(...)

 
set = ProbDistPot_instanceData__set(...)

 
modified

 
get = ProbDistPot_modified_get(...)

 
set = ProbDistPot_modified_set(...)

 
numAtoms

 
get = ProbDistPot_numAtoms_get(...)

 
set = ProbDistPot_numAtoms_set(...)

 
prStruct

 
get = ProbDistPot_prStruct_get(...)

 
set = ProbDistPot_prStruct_set(...)

 
registeredSimulations

 
get = ProbDistPot_registeredSimulations_get(...)

 
set = ProbDistPot_registeredSimulations_set(...)

 
rmsval

 
get = ProbDistPot_rmsval_get(...)

 
set = ProbDistPot_rmsval_set(...)

 
targetMap

 
get = ProbDistPot_targetMap_get(...)

 
set = ProbDistPot_targetMap_set(...)

 

Data and other attributes inherited from ProbDistPot:
__dict__ = <dictproxy object at 0x272aa60>

 
dictionary for instance variables (if defined)
__swig_getmethods__ = {'U': <built-in function ProbDistPot_U_get>, 'Va': <built-in function ProbDistPot_Va_get>, 'Vb': <built-in function ProbDistPot_Vb_get>, 'instanceData_': <built-in function ProbDistPot_instanceData__get>, 'modified': <built-in function ProbDistPot_modified_get>, 'numAtoms': <built-in function ProbDistPot_numAtoms_get>, 'prStruct': <built-in function ProbDistPot_prStruct_get>, 'registeredSimulations': <built-in function ProbDistPot_registeredSimulations_get>, 'rmsval': <built-in function ProbDistPot_rmsval_get>, 'targetMap': <built-in function ProbDistPot_targetMap_get>}
__swig_setmethods__ = {'U': <built-in function ProbDistPot_U_set>, 'Va': <built-in function ProbDistPot_Va_set>, 'Vb': <built-in function ProbDistPot_Vb_set>, 'instanceData_': <built-in function ProbDistPot_instanceData__set>, 'modified': <built-in function ProbDistPot_modified_set>, 'numAtoms': <built-in function ProbDistPot_numAtoms_set>, 'prStruct': <built-in function ProbDistPot_prStruct_set>, 'registeredSimulations': <built-in function ProbDistPot_registeredSimulations_set>, 'rmsval': <built-in function ProbDistPot_rmsval_set>, 'targetMap': <built-in function ProbDistPot_targetMap_set>}
__weakref__ = <attribute '__weakref__' of 'ProbDistPot' objects>

 
list of weak references to the object (if defined)

 
class ProbDistPot_LetterClass(__builtin__.object)
   
 

 
  Methods defined here:
__del__(self, destroy=<built-in function delete_ProbDistPot_LetterClass>)

 
__getattr__ lambda self, name

 
__init__(self, *args)

 
__repr__(self)

 
__setattr__ lambda self, name, value

 
energyMaybeDerivs0(*args)

 
help(*args)

 
info(*args)

 
numRestraints(*args)

 
potType(*args)

 
rms(*args)

 
setPotType(*args)

 
simulation(*args)

 
violations(*args)

 

Properties defined here:
U

 
get = ProbDistPot_LetterClass_U_get(...)

 
set = ProbDistPot_LetterClass_U_set(...)

 
Va

 
get = ProbDistPot_LetterClass_Va_get(...)

 
set = ProbDistPot_LetterClass_Va_set(...)

 
Vb

 
get = ProbDistPot_LetterClass_Vb_get(...)

 
set = ProbDistPot_LetterClass_Vb_set(...)

 
numAtoms

 
get = ProbDistPot_LetterClass_numAtoms_get(...)

 
set = ProbDistPot_LetterClass_numAtoms_set(...)

 
prStruct

 
get = ProbDistPot_LetterClass_prStruct_get(...)

 
set = ProbDistPot_LetterClass_prStruct_set(...)

 
rmsval

 
get = ProbDistPot_LetterClass_rmsval_get(...)

 
set = ProbDistPot_LetterClass_rmsval_set(...)

 
targetMap

 
get = ProbDistPot_LetterClass_targetMap_get(...)

 
set = ProbDistPot_LetterClass_targetMap_set(...)

 

Data and other attributes defined here:
CROSS_CORRELATION = 1
DIFF = 0
__dict__ = <dictproxy object at 0x272ad70>

 
dictionary for instance variables (if defined)
__swig_getmethods__ = {'U': <built-in function ProbDistPot_LetterClass_U_get>, 'Va': <built-in function ProbDistPot_LetterClass_Va_get>, 'Vb': <built-in function ProbDistPot_LetterClass_Vb_get>, 'numAtoms': <built-in function ProbDistPot_LetterClass_numAtoms_get>, 'prStruct': <built-in function ProbDistPot_LetterClass_prStruct_get>, 'rmsval': <built-in function ProbDistPot_LetterClass_rmsval_get>, 'targetMap': <built-in function ProbDistPot_LetterClass_targetMap_get>}
__swig_setmethods__ = {'U': <built-in function ProbDistPot_LetterClass_U_set>, 'Va': <built-in function ProbDistPot_LetterClass_Va_set>, 'Vb': <built-in function ProbDistPot_LetterClass_Vb_set>, 'numAtoms': <built-in function ProbDistPot_LetterClass_numAtoms_set>, 'prStruct': <built-in function ProbDistPot_LetterClass_prStruct_set>, 'rmsval': <built-in function ProbDistPot_LetterClass_rmsval_set>, 'targetMap': <built-in function ProbDistPot_LetterClass_targetMap_set>}
__weakref__ = <attribute '__weakref__' of 'ProbDistPot_LetterClass' objects>

 
list of weak references to the object (if defined)

 
class ProbDistPot_LetterClassPtr(ProbDistPot_LetterClass)
   
 

 
 
Method resolution order:
ProbDistPot_LetterClassPtr
ProbDistPot_LetterClass
__builtin__.object

Methods defined here:
__init__(self, this)

 

Methods inherited from ProbDistPot_LetterClass:
__del__(self, destroy=<built-in function delete_ProbDistPot_LetterClass>)

 
__getattr__ lambda self, name

 
__repr__(self)

 
__setattr__ lambda self, name, value

 
energyMaybeDerivs0(*args)

 
help(*args)

 
info(*args)

 
numRestraints(*args)

 
potType(*args)

 
rms(*args)

 
setPotType(*args)

 
simulation(*args)

 
violations(*args)

 

Properties inherited from ProbDistPot_LetterClass:
U

 
get = ProbDistPot_LetterClass_U_get(...)

 
set = ProbDistPot_LetterClass_U_set(...)

 
Va

 
get = ProbDistPot_LetterClass_Va_get(...)

 
set = ProbDistPot_LetterClass_Va_set(...)

 
Vb

 
get = ProbDistPot_LetterClass_Vb_get(...)

 
set = ProbDistPot_LetterClass_Vb_set(...)

 
numAtoms

 
get = ProbDistPot_LetterClass_numAtoms_get(...)

 
set = ProbDistPot_LetterClass_numAtoms_set(...)

 
prStruct

 
get = ProbDistPot_LetterClass_prStruct_get(...)

 
set = ProbDistPot_LetterClass_prStruct_set(...)

 
rmsval

 
get = ProbDistPot_LetterClass_rmsval_get(...)

 
set = ProbDistPot_LetterClass_rmsval_set(...)

 
targetMap

 
get = ProbDistPot_LetterClass_targetMap_get(...)

 
set = ProbDistPot_LetterClass_targetMap_set(...)

 

Data and other attributes inherited from ProbDistPot_LetterClass:
CROSS_CORRELATION = 1
DIFF = 0
__dict__ = <dictproxy object at 0x272ac90>

 
dictionary for instance variables (if defined)
__swig_getmethods__ = {'U': <built-in function ProbDistPot_LetterClass_U_get>, 'Va': <built-in function ProbDistPot_LetterClass_Va_get>, 'Vb': <built-in function ProbDistPot_LetterClass_Vb_get>, 'numAtoms': <built-in function ProbDistPot_LetterClass_numAtoms_get>, 'prStruct': <built-in function ProbDistPot_LetterClass_prStruct_get>, 'rmsval': <built-in function ProbDistPot_LetterClass_rmsval_get>, 'targetMap': <built-in function ProbDistPot_LetterClass_targetMap_get>}
__swig_setmethods__ = {'U': <built-in function ProbDistPot_LetterClass_U_set>, 'Va': <built-in function ProbDistPot_LetterClass_Va_set>, 'Vb': <built-in function ProbDistPot_LetterClass_Vb_set>, 'numAtoms': <built-in function ProbDistPot_LetterClass_numAtoms_set>, 'prStruct': <built-in function ProbDistPot_LetterClass_prStruct_set>, 'rmsval': <built-in function ProbDistPot_LetterClass_rmsval_set>, 'targetMap': <built-in function ProbDistPot_LetterClass_targetMap_set>}
__weakref__ = <attribute '__weakref__' of 'ProbDistPot_LetterClass' objects>

 
list of weak references to the object (if defined)

 
Functions
       
help(...)

 

 
Data
        __package__ = None
pyXplorHelp = Type help() for interactive help, or help(object) for help about object.