csaPot		index
csaPot.py

chemical shift anisotropy potential
 
 One normally creates CSAPot object using the create_CSAPot function within 
the csaPotTools module.
 
constructor:   
        CSAPot(instanceName,
               oTensor
               restraints,
               simulation)
  
  instanceName is a user-specified identifier. oTensor specifies an 
  orientational VarTensor object. restraints is an optional XPLOR-style
  CSA restraint table. simulation is an optional Simulation specification.
 
members:
  oTensor - the VarTensor orientational tensor object.
 
methods:
  addRestraints(restraintList) - add the specified XPLOR-style CSA
                                 restraint table. Note that this is a 
                                 string, and not a filename.
 
  calcEnergy()                 - calc energy, returns the energy value.
  calcEnergyAndDerivs(derivs)  - calc energy, derivs, returns the energy value.
 
 
 
  rms()           - return the rms of calcedShift - effShift
  numRestraints() - the number of restraints defined for this term.
  deviation()     - return average of deviation of ensemble members
  violations()    - return number of violations
  
  info()                    - current info about the state of this instance
  showViolations()          - return a string listing violated restraints.
  showRestraints(violated)  - return info on restraints. Argument violated is
                              boolean specifying whether to return only 
                              violated restraints.
 
 
  restraints() - return a list of restraints. See the description of the
                 Restraint class below.
  simulation() - return the associated simulation.
 
 
 
 The following parameters can be set [defaults in square brackets]
 
  verbose    - if true, sporadically spit out info [False]
  scale             - scale factor (force constant) [1]
  threshold  - threshold in violation calculation [0]
  potType    - type of potential: "harmonic" or "square" ["harmonic"]
  sigma      - principal moments of the chemical shift tensor, in the order
               (sigma_xx, sigma_yy, sigma_zz) along the tensor principal axes 
               (Ux, Uy, Uz) defined below.
  DaScale    - scale factor for Da in the CSA calculations. [1]
  tensorClass- type of tensor (how to interpret beta and gamma angles).
               Valid values are BISECT and BOND. [BISECT]
  beta       - beta rotation used in calculating the tensor principal axes
               from the atom selections. [0]
  gamma      - gamma rotation used in calculating the tensor principal axes
               from the atom selections. [0]
  atomOrder  - string mapping selection atoms 1, 2 and 3 onto axis definition 
               atoms a, b, and c. "123" maps 1->a,  2->b and 3->c. Supported
               values are "123", "132", and "231". ["123"]
  showAllRestraints - boolean which changes the behavior of showViolations. If 
                      this parameter is set to True, the behavior of
                      showViolations is modified such that all restraints are
                      printed. Violated restraints are indicated by an
                      asterisk in the first column. [0]
 
 the above quantities may be retrieved using the member function form
 quantity(), while they are set using the form setQuantity(value).
 
assignment table:
  entries in the restraint list have the following form
 
      assign ( sel OO ) ( sel Z  ) ( sel X  ) ( sel  Y )
             ( sel a  ) ( sel b  ) ( sel c  )  obsShift error1 [error2]
 
  where the first four selections are present for compatibility with
  XPLOR assignment tables, and are ignored. The a, b and c selections
  specify the atoms used to define the chemical shift tensor. The
  observed chemical shift is given (in ppb) by the obsShift argument, and the
  error bounds are given by error1 and error2.  If error2 is absent,
  it defaults to error1. 
 
 The principal axes of the CSA tensor are calculated from the
 positions of the three selected atoms in terms of qx, qy, and qz.
     qz = (qb-qa) X (qc-qa);
          | qb+qc-2*qa , if tensorClass==BISECT
     qy = |
          | qb-qa      , if tensorClass=BOND
     qx = qy X qz
 Unit vectors along qx,qy,qz are denoted as ux,uy,uz, respectively.
 The principal axes Ux, Uy, Uz are then
        
       ( Ux,Uy,Uz ) = (ux,uy,uz) * R,
 
 with the orienting matrix R given by:
 
        R = Ry(gamma) * Rz(beta),
 
 where Ry and Rz are rotation matrices about the y and z axes,
 respectively.  
 
 The chemical shift anisotropy is then given by the equation
 
   calcedShift =  sum_{i,j} A_i sigma_j * cos(theta_{i,j})^2
 
 where A_i is a principal moment of the orientation tensor, sigma_j is
 a the principal moment of the CSA tensor, and theta_{i,j}
 is the angle between the ith orientation tensor principal axis and
 the jth CSA tensor principal axis.
 
 
 
 The energy function is defined as
 
        1/2 * scale * (calcedShift - effShift)^2
 
 where for potType=harmonic, effShift = obsShift. For potType=square,
 
       effShift = calcedShift, if 
                    obsShift-error1 < calcedShift < obsShift+error2
                = calcedShift+error1, if calcedShift < obsShift-error1
                = calcedShift-error2, if calcedShift > obsShift+error2
 
 
Restraint class
 
methods:
  energy() - energy due to this restraint
    
  calcd()  - calculated value of the chemical shift (ensemble average).
  obs()    - observed value of chemical shift.
  diff()   - difference between calcd and obs
 
  plusErr(), minusErr() - bounds for the square well potential
 
  Selection1() - atomSel for atom 1
  Selection2() - atomSel for atom 2
  Selection3() - atomSel for atom 3
 
  calced_contrib() - list of contributions due to each ensemble member.
 
  deviation() - measure of spread between different ensemble members
 
  tensor(ensembleIndex=0) - return the CSA tensor of the specified ensemble
                            member.
 

 
Classes
       
__builtin__.object
CDSList_CSAPot_Restraint
CDSList_CSAPot_RestraintPtr
CDSList_FloatPair
CDSList_FloatPairPtr
CSAPot
CSAPotPtr
CSAPot_LetterClass
CSAPot_LetterClassPtr
Modified
ModifiedPtr
ModifiedBase
ModifiedBasePtr
Restraint_CSAPot
CSAPot_Restraint
CSAPot_RestraintPtr
Restraint_CSAPotPtr
rc_ptr_CSAPot_Restraint
rc_ptr_CSAPot_RestraintPtr

 
class CDSList_CSAPot_Restraint(__builtin__.object)
     Methods defined here:
__del__(self, destroy=<built-in function delete_CDSList_CSAPot_Restraint>)
__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 0x1c7ee50>
dictionary for instance variables (if defined)
__swig_getmethods__ = {}
__swig_setmethods__ = {}
__weakref__ = <attribute '__weakref__' of 'CDSList_CSAPot_Restraint' objects>
list of weak references to the object (if defined)

 
class CDSList_CSAPot_RestraintPtr(CDSList_CSAPot_Restraint)
    
Method resolution order:
CDSList_CSAPot_RestraintPtr
CDSList_CSAPot_Restraint
__builtin__.object
Methods defined here:
__init__(self, this)
Methods inherited from CDSList_CSAPot_Restraint:
__del__(self, destroy=<built-in function delete_CDSList_CSAPot_Restraint>)
__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_CSAPot_Restraint:
__dict__ = <dictproxy object at 0x1c7ee18>
dictionary for instance variables (if defined)
__swig_getmethods__ = {}
__swig_setmethods__ = {}
__weakref__ = <attribute '__weakref__' of 'CDSList_CSAPot_Restraint' objects>
list of weak references to the object (if defined)

 
class CDSList_FloatPair(__builtin__.object)
     Methods defined here:
__del__(self, destroy=<built-in function delete_CDSList_FloatPair>)
__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 0x1c7eb08>
dictionary for instance variables (if defined)
__swig_getmethods__ = {}
__swig_setmethods__ = {}
__weakref__ = <attribute '__weakref__' of 'CDSList_FloatPair' objects>
list of weak references to the object (if defined)

 
class CDSList_FloatPairPtr(CDSList_FloatPair)
    
Method resolution order:
CDSList_FloatPairPtr
CDSList_FloatPair
__builtin__.object
Methods defined here:
__init__(self, this)
Methods inherited from CDSList_FloatPair:
__del__(self, destroy=<built-in function delete_CDSList_FloatPair>)
__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_FloatPair:
__dict__ = <dictproxy object at 0x1c7ead0>
dictionary for instance variables (if defined)
__swig_getmethods__ = {}
__swig_setmethods__ = {}
__weakref__ = <attribute '__weakref__' of 'CDSList_FloatPair' objects>
list of weak references to the object (if defined)

 
class CSAPot(__builtin__.object)
     Methods defined here:
DaScale(*args)
__del__(self, destroy=<built-in function delete_CSAPot>)
__deref__(*args)
__getattr__ lambda self, name
__init__(self, *args)
__mul__(*args)
__oldinit__ = __init__(self, *args)
__repr__(self)
__setattr__ lambda self, name, value
addRestraints(*args)
atomOrder(*args)
beta(*args)
calcEnergy(*args)
calcEnergyAndDerivs(*args)
deviation(*args)
energyMaybeDerivs0(*args)
energyMaybeDerivs1(*args)
energyMaybeDerivs2(*args)
energyMaybeDerivs3(*args)
energyMaybeDerivs4(*args)
gamma(*args)
help(*args)
incrRefCount(*args)
info(*args)
instanceData(*args)
instanceName(*args)
numRestraints(*args)
pointer(*args)
potName(*args)
potType(*args)
rawRestraints(*args)
registerInstanceData(*args)
registerTo(*args)
resetPotName(*args)
restraints(*args)
rms(*args)
scale(*args)
setAtomOrder(*args)
setBeta(*args)
setDaScale(*args)
setGamma(*args)
setPotType(*args)
setScale(*args)
setShowAllRestraints(*args)
setSigma(*args)
setTensorClass(*args)
setThreshold(*args)
setVerbose(*args)
showAllRestraints(*args)
showRestraints(*args)
showViolations(*args)
sigma(*args)
simulation(*args)
tensorClass(*args)
threshold(*args)
unRegister(*args)
updateDelta(*args)
updateValues(*args)
verbose(*args)
violations(*args)
Properties defined here:
instanceData_
get = CSAPot_instanceData__get(...)
set = CSAPot_instanceData__set(...)
modified
get = CSAPot_modified_get(...)
set = CSAPot_modified_set(...)
oTensor
get = CSAPot_oTensor_get(...)
set = CSAPot_oTensor_set(...)
registeredSimulations
get = CSAPot_registeredSimulations_get(...)
set = CSAPot_registeredSimulations_set(...)
Data and other attributes defined here:
__dict__ = <dictproxy object at 0x1cc22f0>
dictionary for instance variables (if defined)
__swig_getmethods__ = {'instanceData_': <built-in function CSAPot_instanceData__get>, 'modified': <built-in function CSAPot_modified_get>, 'oTensor': <built-in function CSAPot_oTensor_get>, 'registeredSimulations': <built-in function CSAPot_registeredSimulations_get>}
__swig_setmethods__ = {'instanceData_': <built-in function CSAPot_instanceData__set>, 'modified': <built-in function CSAPot_modified_set>, 'oTensor': <built-in function CSAPot_oTensor_set>, 'registeredSimulations': <built-in function CSAPot_registeredSimulations_set>}
__weakref__ = <attribute '__weakref__' of 'CSAPot' objects>
list of weak references to the object (if defined)

 
class CSAPotPtr(CSAPot)
    
Method resolution order:
CSAPotPtr
CSAPot
__builtin__.object
Methods defined here:
__init__(self, this)
Methods inherited from CSAPot:
DaScale(*args)
__del__(self, destroy=<built-in function delete_CSAPot>)
__deref__(*args)
__getattr__ lambda self, name
__mul__(*args)
__oldinit__ = __init__(self, *args)
__repr__(self)
__setattr__ lambda self, name, value
addRestraints(*args)
atomOrder(*args)
beta(*args)
calcEnergy(*args)
calcEnergyAndDerivs(*args)
deviation(*args)
energyMaybeDerivs0(*args)
energyMaybeDerivs1(*args)
energyMaybeDerivs2(*args)
energyMaybeDerivs3(*args)
energyMaybeDerivs4(*args)
gamma(*args)
help(*args)
incrRefCount(*args)
info(*args)
instanceData(*args)
instanceName(*args)
numRestraints(*args)
pointer(*args)
potName(*args)
potType(*args)
rawRestraints(*args)
registerInstanceData(*args)
registerTo(*args)
resetPotName(*args)
restraints(*args)
rms(*args)
scale(*args)
setAtomOrder(*args)
setBeta(*args)
setDaScale(*args)
setGamma(*args)
setPotType(*args)
setScale(*args)
setShowAllRestraints(*args)
setSigma(*args)
setTensorClass(*args)
setThreshold(*args)
setVerbose(*args)
showAllRestraints(*args)
showRestraints(*args)
showViolations(*args)
sigma(*args)
simulation(*args)
tensorClass(*args)
threshold(*args)
unRegister(*args)
updateDelta(*args)
updateValues(*args)
verbose(*args)
violations(*args)
Properties inherited from CSAPot:
instanceData_
get = CSAPot_instanceData__get(...)
set = CSAPot_instanceData__set(...)
modified
get = CSAPot_modified_get(...)
set = CSAPot_modified_set(...)
oTensor
get = CSAPot_oTensor_get(...)
set = CSAPot_oTensor_set(...)
registeredSimulations
get = CSAPot_registeredSimulations_get(...)
set = CSAPot_registeredSimulations_set(...)
Data and other attributes inherited from CSAPot:
__dict__ = <dictproxy object at 0x1c7ee88>
dictionary for instance variables (if defined)
__swig_getmethods__ = {'instanceData_': <built-in function CSAPot_instanceData__get>, 'modified': <built-in function CSAPot_modified_get>, 'oTensor': <built-in function CSAPot_oTensor_get>, 'registeredSimulations': <built-in function CSAPot_registeredSimulations_get>}
__swig_setmethods__ = {'instanceData_': <built-in function CSAPot_instanceData__set>, 'modified': <built-in function CSAPot_modified_set>, 'oTensor': <built-in function CSAPot_oTensor_set>, 'registeredSimulations': <built-in function CSAPot_registeredSimulations_set>}
__weakref__ = <attribute '__weakref__' of 'CSAPot' objects>
list of weak references to the object (if defined)

 
class CSAPot_LetterClass(__builtin__.object)
     Methods defined here:
DaScale(*args)
__del__(self, destroy=<built-in function delete_CSAPot_LetterClass>)
__getattr__ lambda self, name
__init__(self, *args)
__repr__(self)
__setattr__ lambda self, name, value
addRestraints(*args)
atomOrder(*args)
beta(*args)
deviation(*args)
energyMaybeDerivs0(*args)
energyMaybeDerivs1(*args)
energyMaybeDerivs2(*args)
gamma(*args)
help(*args)
info(*args)
numRestraints(*args)
potType(*args)
rawRestraints(*args)
restraints(*args)
rms(*args)
setAtomOrder(*args)
setBeta(*args)
setDaScale(*args)
setGamma(*args)
setPotType(*args)
setShowAllRestraints(*args)
setSigma(*args)
setTensorClass(*args)
setThreshold(*args)
setVerbose(*args)
showAllRestraints(*args)
showRestraints(*args)
showViolations(*args)
sigma(*args)
simulation(*args)
tensorClass(*args)
threshold(*args)
verbose(*args)
violations(*args)
Properties defined here:
oTensor
get = CSAPot_LetterClass_oTensor_get(...)
set = CSAPot_LetterClass_oTensor_set(...)
Data and other attributes defined here:
BISECT = 1
BOND = 0
HARMONIC = 0
LINEAR = 2
LINEARSQUARE = 3
ORDER_123 = 0
ORDER_132 = 1
ORDER_231 = 2
SQUARE = 1
__dict__ = <dictproxy object at 0x1c7eda8>
dictionary for instance variables (if defined)
__swig_getmethods__ = {'oTensor': <built-in function CSAPot_LetterClass_oTensor_get>}
__swig_setmethods__ = {'oTensor': <built-in function CSAPot_LetterClass_oTensor_set>}
__weakref__ = <attribute '__weakref__' of 'CSAPot_LetterClass' objects>
list of weak references to the object (if defined)

 
class CSAPot_LetterClassPtr(CSAPot_LetterClass)
    
Method resolution order:
CSAPot_LetterClassPtr
CSAPot_LetterClass
__builtin__.object
Methods defined here:
__init__(self, this)
Methods inherited from CSAPot_LetterClass:
DaScale(*args)
__del__(self, destroy=<built-in function delete_CSAPot_LetterClass>)
__getattr__ lambda self, name
__repr__(self)
__setattr__ lambda self, name, value
addRestraints(*args)
atomOrder(*args)
beta(*args)
deviation(*args)
energyMaybeDerivs0(*args)
energyMaybeDerivs1(*args)
energyMaybeDerivs2(*args)
gamma(*args)
help(*args)
info(*args)
numRestraints(*args)
potType(*args)
rawRestraints(*args)
restraints(*args)
rms(*args)
setAtomOrder(*args)
setBeta(*args)
setDaScale(*args)
setGamma(*args)
setPotType(*args)
setShowAllRestraints(*args)
setSigma(*args)
setTensorClass(*args)
setThreshold(*args)
setVerbose(*args)
showAllRestraints(*args)
showRestraints(*args)
showViolations(*args)
sigma(*args)
simulation(*args)
tensorClass(*args)
threshold(*args)
verbose(*args)
violations(*args)
Properties inherited from CSAPot_LetterClass:
oTensor
get = CSAPot_LetterClass_oTensor_get(...)
set = CSAPot_LetterClass_oTensor_set(...)
Data and other attributes inherited from CSAPot_LetterClass:
BISECT = 1
BOND = 0
HARMONIC = 0
LINEAR = 2
LINEARSQUARE = 3
ORDER_123 = 0
ORDER_132 = 1
ORDER_231 = 2
SQUARE = 1
__dict__ = <dictproxy object at 0x1c7ee50>
dictionary for instance variables (if defined)
__swig_getmethods__ = {'oTensor': <built-in function CSAPot_LetterClass_oTensor_get>}
__swig_setmethods__ = {'oTensor': <built-in function CSAPot_LetterClass_oTensor_set>}
__weakref__ = <attribute '__weakref__' of 'CSAPot_LetterClass' objects>
list of weak references to the object (if defined)

 
class CSAPot_Restraint(Restraint_CSAPot)
    
Method resolution order:
CSAPot_Restraint
Restraint_CSAPot
__builtin__.object
Methods defined here:
Selection1(*args)
Selection2(*args)
Selection3(*args)
__del__(self, destroy=<built-in function delete_CSAPot_Restraint>)
__getattr__ lambda self, name
__init__(self, *args)
__repr__(self)
__setattr__ lambda self, name, value
calcd(*args)
calcd_contrib(*args)
deriv(*args)
deviation(*args)
eigenMatrix(*args)
minusErr(*args)
name(*args)
obs(*args)
ok(*args)
plusErr(*args)
setObs(*args)
tensor(*args)
Properties defined here:
verbose
get = CSAPot_Restraint_verbose_get(...)
set = CSAPot_Restraint_verbose_set(...)
Data and other attributes defined here:
__swig_getmethods__ = {'verbose': <built-in function CSAPot_Restraint_verbose_get>}
__swig_setmethods__ = {'verbose': <built-in function CSAPot_Restraint_verbose_set>}
Methods inherited from Restraint_CSAPot:
diff(*args)
setName(*args)
violated(*args)
Data and other attributes inherited from Restraint_CSAPot:
__dict__ = <dictproxy object at 0x1c7ef68>
dictionary for instance variables (if defined)
__weakref__ = <attribute '__weakref__' of 'Restraint_CSAPot' objects>
list of weak references to the object (if defined)

 
class CSAPot_RestraintPtr(CSAPot_Restraint)
    
Method resolution order:
CSAPot_RestraintPtr
CSAPot_Restraint
Restraint_CSAPot
__builtin__.object
Methods defined here:
__init__(self, this)
Methods inherited from CSAPot_Restraint:
Selection1(*args)
Selection2(*args)
Selection3(*args)
__del__(self, destroy=<built-in function delete_CSAPot_Restraint>)
__getattr__ lambda self, name
__repr__(self)
__setattr__ lambda self, name, value
calcd(*args)
calcd_contrib(*args)
deriv(*args)
deviation(*args)
eigenMatrix(*args)
minusErr(*args)
name(*args)
obs(*args)
ok(*args)
plusErr(*args)
setObs(*args)
tensor(*args)
Properties inherited from CSAPot_Restraint:
verbose
get = CSAPot_Restraint_verbose_get(...)
set = CSAPot_Restraint_verbose_set(...)
Data and other attributes inherited from CSAPot_Restraint:
__swig_getmethods__ = {'verbose': <built-in function CSAPot_Restraint_verbose_get>}
__swig_setmethods__ = {'verbose': <built-in function CSAPot_Restraint_verbose_set>}
Methods inherited from Restraint_CSAPot:
diff(*args)
setName(*args)
violated(*args)
Data and other attributes inherited from Restraint_CSAPot:
__dict__ = <dictproxy object at 0x1c7ef30>
dictionary for instance variables (if defined)
__weakref__ = <attribute '__weakref__' of 'Restraint_CSAPot' 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 0x1c7eec0>
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 0x1c7ee50>
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 0x1c7eef8>
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 0x1c7eef8>
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 Restraint_CSAPot(__builtin__.object)
     Methods defined here:
__del__(self, destroy=<built-in function delete_Restraint_CSAPot>)
__getattr__ lambda self, name
__init__(self, *args)
__repr__(self)
__setattr__ lambda self, name, value
diff(*args)
name(*args)
setName(*args)
violated(*args)
Data and other attributes defined here:
__dict__ = <dictproxy object at 0x1c7eda8>
dictionary for instance variables (if defined)
__swig_getmethods__ = {}
__swig_setmethods__ = {}
__weakref__ = <attribute '__weakref__' of 'Restraint_CSAPot' objects>
list of weak references to the object (if defined)

 
class Restraint_CSAPotPtr(Restraint_CSAPot)
    
Method resolution order:
Restraint_CSAPotPtr
Restraint_CSAPot
__builtin__.object
Methods defined here:
__init__(self, this)
Methods inherited from Restraint_CSAPot:
__del__(self, destroy=<built-in function delete_Restraint_CSAPot>)
__getattr__ lambda self, name
__repr__(self)
__setattr__ lambda self, name, value
diff(*args)
name(*args)
setName(*args)
violated(*args)
Data and other attributes inherited from Restraint_CSAPot:
__dict__ = <dictproxy object at 0x1c7ed70>
dictionary for instance variables (if defined)
__swig_getmethods__ = {}
__swig_setmethods__ = {}
__weakref__ = <attribute '__weakref__' of 'Restraint_CSAPot' objects>
list of weak references to the object (if defined)

 
class rc_ptr_CSAPot_Restraint(__builtin__.object)
     Methods defined here:
Selection1(*args)
Selection2(*args)
Selection3(*args)
__del__(self, destroy=<built-in function delete_rc_ptr_CSAPot_Restraint>)
__deref__(*args)
__getattr__ lambda self, name
__init__(self, *args)
__mul__(*args)
__repr__(self)
__setattr__ lambda self, name, value
calcd(*args)
calcd_contrib(*args)
count(*args)
decr(*args)
deriv(*args)
deviation(*args)
diff(*args)
eigenMatrix(*args)
incr(*args)
minusErr(*args)
name(*args)
obs(*args)
ok(*args)
plusErr(*args)
ptr(*args)
reset(*args)
setName(*args)
setObs(*args)
tensor(*args)
violated(*args)
Properties defined here:
verbose
get = rc_ptr_CSAPot_Restraint_verbose_get(...)
set = rc_ptr_CSAPot_Restraint_verbose_set(...)
Data and other attributes defined here:
__dict__ = <dictproxy object at 0x1c7eef8>
dictionary for instance variables (if defined)
__swig_getmethods__ = {'verbose': <built-in function rc_ptr_CSAPot_Restraint_verbose_get>}
__swig_setmethods__ = {'verbose': <built-in function rc_ptr_CSAPot_Restraint_verbose_set>}
__weakref__ = <attribute '__weakref__' of 'rc_ptr_CSAPot_Restraint' objects>
list of weak references to the object (if defined)

 
class rc_ptr_CSAPot_RestraintPtr(rc_ptr_CSAPot_Restraint)
    
Method resolution order:
rc_ptr_CSAPot_RestraintPtr
rc_ptr_CSAPot_Restraint
__builtin__.object
Methods defined here:
__init__(self, this)
Methods inherited from rc_ptr_CSAPot_Restraint:
Selection1(*args)
Selection2(*args)
Selection3(*args)
__del__(self, destroy=<built-in function delete_rc_ptr_CSAPot_Restraint>)
__deref__(*args)
__getattr__ lambda self, name
__mul__(*args)
__repr__(self)
__setattr__ lambda self, name, value
calcd(*args)
calcd_contrib(*args)
count(*args)
decr(*args)
deriv(*args)
deviation(*args)
diff(*args)
eigenMatrix(*args)
incr(*args)
minusErr(*args)
name(*args)
obs(*args)
ok(*args)
plusErr(*args)
ptr(*args)
reset(*args)
setName(*args)
setObs(*args)
tensor(*args)
violated(*args)
Properties inherited from rc_ptr_CSAPot_Restraint:
verbose
get = rc_ptr_CSAPot_Restraint_verbose_get(...)
set = rc_ptr_CSAPot_Restraint_verbose_set(...)
Data and other attributes inherited from rc_ptr_CSAPot_Restraint:
__dict__ = <dictproxy object at 0x1c7efa0>
dictionary for instance variables (if defined)
__swig_getmethods__ = {'verbose': <built-in function rc_ptr_CSAPot_Restraint_verbose_get>}
__swig_setmethods__ = {'verbose': <built-in function rc_ptr_CSAPot_Restraint_verbose_set>}
__weakref__ = <attribute '__weakref__' of 'rc_ptr_CSAPot_Restraint' objects>
list of weak references to the object (if defined)

 
Functions
       
convPowderPattern(...)
help(...)
powderPattern(...)