saTensor
 
steric alignment tensor for use with the sardcPot.SARDCPot
potential term
 
See: Jie-rong Huang, Stephan Grzesiek,``Ensemble calculations of
unstructured proteins constrained by RDC and PRE data: a case study of
urea-denatured ubiquitin'', J. Am. Chem. Soc. 132, 694-705 (2010).
 
constructor:   
  SATensor(instanceName, domainSel)
 
    instanceName - a user-specified string identifier.
    domainSel    - atom selection specifying the extend of the 
                   full system to treat as being aligned. [not PSEUDO]
 
 
methods:
   irredTensor(member=-1) - given a ensemble member index, return
                            the unscaled alignment tensor in irreducible 
                            form. If member index = -1, then that of
                            the current ensemble member is returned.
 
   domainSel()             - atom selection specifying the extend of the 
                             full system to treat as being aligned.
 
   instanceName()          - the name specified when the object is 
                             constructed.
 
 
 The following members can be read using the method named member() and set
 using the method setMember(val) [defaults in square brackets]
 
        freeDist     - distance between two infinite planes. Parameter L
                       in Eq. 4 of the reference at the top of this
                       page. [1000 angstrom]
        sphericalN   - number of vectors used to represent a (infinite)
                       uniform spherical grid- used to sample particle 
                       extrema. [88]
        sphericalG   - factor in the generation of isotropically
                       distributed vectors used in the calculation of
                       the alignment tensor. See Zaremba, Conroy and
                       Wolfsberg, JCP 59, 3992 (1973). [34]
 
 
  public members:
 
      esim  - the ensembleSimulation.EnsembleSimulation associated
              with domainSel.
 
 
 
 
 
 
# This file was automatically generated by SWIG (http://www.swig.org).
# Version 4.0.2
#
# Do not make changes to this file unless you know what you are doing--modify
# the SWIG interface file instead.

Classes
		builtins.object EnsemblePot Modified ModifiedBase SATensor VarEnsWeights rc_EnsemblePot rc_SATensor   class EnsemblePot(builtins.object)     EnsemblePot(*args, **kwargs)       Methods defined here: __init__(self, *args, **kwargs) Initialize self.  See help(type(self)) for accurate signature. __repr__ = _swig_repr(self) addEnsWeights(self, *args, **kwargs) -> 'void' calcEnergy(self, *args, **kwargs) -> 'float_type' calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type' calcWDerivs(self, *args, **kwargs) -> 'bool const' clearEnsWeights(self, *args, **kwargs) -> 'void' energyMaybeDerivs0(self, *args, **kwargs) -> 'float_type' energyMaybeDerivs1(self, *args, **kwargs) -> 'float_type' energyMaybeDerivs2(self, *args, **kwargs) -> 'float_type' energyMaybeDerivs3(self, *args, **kwargs) -> 'float_type' energyMaybeDerivs4(self, *args, **kwargs) -> 'float_type' energyMaybeDerivsPost(self, *args, **kwargs) -> 'float_type' energyMaybeDerivsPre(self, *args, **kwargs) -> 'float_type' ensWeight(self, *args, **kwargs) -> 'float_type' ensWeights(self, *args, **kwargs) -> 'CDSList< float_type >' ensWeightsInfo(self, *args, **kwargs) -> 'String' getEnsWeights(self, *args, **kwargs) -> 'CDSList< VarEnsWeights > &' setCalcWDerivs(self, *args, **kwargs) -> 'void' setEnsWeights(self, *args, **kwargs) -> 'void' setUseSimEnsWeights(self, *args, **kwargs) -> 'void' simulation(self, *args) -> 'EnsembleSimulationBase const *' updateEnsWeights(self, *args, **kwargs) -> 'void' useSimEnsWeights(self, *args, **kwargs) -> 'bool const' Static methods defined here: __swig_destroy__ = delete_EnsemblePot(...) Data descriptors defined here: __dict__   dictionary for instance variables (if defined) __weakref__   list of weak references to the object (if defined) thisown   The membership flag   class Modified(builtins.object)     Modified(*args, **kwargs)       Methods defined here: __call__(self, *args, **kwargs) -> 'int' Call self as a function. __init__(self, *args, **kwargs) Initialize self.  See help(type(self)) for accurate signature. __repr__ = _swig_repr(self) asString(self, *args, **kwargs) -> 'String' assertClear(self, *args, **kwargs) -> 'void' clear(self, *args, **kwargs) -> 'void' set(self, *args, **kwargs) -> 'void' update(self, *args, **kwargs) -> 'void' value(self, *args, **kwargs) -> 'int' Static methods defined here: __swig_destroy__ = delete_Modified(...) Data descriptors defined here: __dict__   dictionary for instance variables (if defined) __weakref__   list of weak references to the object (if defined) thisown   The membership flag Data and other attributes defined here: MOD_SELF = 1 MOD_SIMULATION = 2   class ModifiedBase(builtins.object)     ModifiedBase(*args, **kwargs)       Methods defined here: __init__(self, *args, **kwargs) Initialize self.  See help(type(self)) for accurate signature. __repr__ = _swig_repr(self) registerTo(self, *args, **kwargs) -> 'void' unRegister(self, *args, **kwargs) -> 'void' updateValues(self, *args, **kwargs) -> 'void' Static methods defined here: __swig_destroy__ = delete_ModifiedBase(...) Data descriptors defined here: __dict__   dictionary for instance variables (if defined) __weakref__   list of weak references to the object (if defined) modified   registeredSimulations   thisown   The membership flag   SATensor = class rc_SATensor(builtins.object)     SATensor(*args)       Methods defined here: __deref__(self, *args, **kwargs) -> 'SATensor *' __init__ = newinit(self, *args) __ref__(self, *args, **kwargs) -> 'SATensor &' __repr__ = _swig_repr(self) accumDerivs(self, *args, **kwargs) -> 'void' c2_real(self, *args, **kwargs) -> 'SATensor::Vec5' c2_real_deriv(self, *args, **kwargs) -> 'SATensor::Vec5Vec3' count(self, *args, **kwargs) -> 'int' decr(self, *args, **kwargs) -> 'void' domainSel(self, *args, **kwargs) -> 'AtomSel const' forceDelete(self, *args, **kwargs) -> 'void' freeDist(self, *args, **kwargs) -> 'float_type const' incr(self, *args, **kwargs) -> 'void' instanceName(self, *args, **kwargs) -> 'String const' irredTensor(self, *args, **kwargs) -> 'SATensor::Vec5' oritensor_irred_get(self, *args, **kwargs) -> 'SATensor::Vec5' ptr(self, *args, **kwargs) -> 'SATensor *' registerTo(self, *args, **kwargs) -> 'void' release(self, *args, **kwargs) -> 'SATensor *' reset(self, *args, **kwargs) -> 'void' setDomainSel(self, *args, **kwargs) -> 'void' setFreeDist(self, *args, **kwargs) -> 'void' setInstanceName(self, *args, **kwargs) -> 'void' setSphericalG(self, *args, **kwargs) -> 'void' setSphericalN(self, *args, **kwargs) -> 'void' sphericalG(self, *args, **kwargs) -> 'float_type const' sphericalN(self, *args, **kwargs) -> 'int const' spherical_probability_get(self, *args, **kwargs) -> 'void' spherical_sampling_init(self, *args, **kwargs) -> 'void' unRegister(self, *args, **kwargs) -> 'void' updateValues(self, *args, **kwargs) -> 'void' Static methods defined here: __swig_destroy__ = delete_rc_SATensor(...) Data descriptors defined here: __dict__   dictionary for instance variables (if defined) __weakref__   list of weak references to the object (if defined) avector_real   esim   modified   probSum   registeredSimulations   thisown   The membership flag   class VarEnsWeights(builtins.object)     VarEnsWeights(*args, **kwargs)       Methods defined here: __init__(self, *args, **kwargs) Initialize self.  See help(type(self)) for accurate signature. __repr__ = _swig_repr(self) Static methods defined here: __swig_destroy__ = delete_VarEnsWeights(...) Data descriptors defined here: __dict__   dictionary for instance variables (if defined) __weakref__   list of weak references to the object (if defined) ensWeights   mult   thisown   The membership flag   class rc_EnsemblePot(builtins.object)     rc_EnsemblePot(*args, **kwargs)       Methods defined here: __init__(self, *args, **kwargs) Initialize self.  See help(type(self)) for accurate signature. __repr__ = _swig_repr(self) Static methods defined here: __swig_destroy__ = delete_rc_EnsemblePot(...) Data descriptors defined here: __dict__   dictionary for instance variables (if defined) __weakref__   list of weak references to the object (if defined) thisown   The membership flag   class rc_SATensor(builtins.object)     rc_SATensor(*args)       Methods defined here: __deref__(self, *args, **kwargs) -> 'SATensor *' __init__ = newinit(self, *args) __ref__(self, *args, **kwargs) -> 'SATensor &' __repr__ = _swig_repr(self) accumDerivs(self, *args, **kwargs) -> 'void' c2_real(self, *args, **kwargs) -> 'SATensor::Vec5' c2_real_deriv(self, *args, **kwargs) -> 'SATensor::Vec5Vec3' count(self, *args, **kwargs) -> 'int' decr(self, *args, **kwargs) -> 'void' domainSel(self, *args, **kwargs) -> 'AtomSel const' forceDelete(self, *args, **kwargs) -> 'void' freeDist(self, *args, **kwargs) -> 'float_type const' incr(self, *args, **kwargs) -> 'void' instanceName(self, *args, **kwargs) -> 'String const' irredTensor(self, *args, **kwargs) -> 'SATensor::Vec5' oritensor_irred_get(self, *args, **kwargs) -> 'SATensor::Vec5' ptr(self, *args, **kwargs) -> 'SATensor *' registerTo(self, *args, **kwargs) -> 'void' release(self, *args, **kwargs) -> 'SATensor *' reset(self, *args, **kwargs) -> 'void' setDomainSel(self, *args, **kwargs) -> 'void' setFreeDist(self, *args, **kwargs) -> 'void' setInstanceName(self, *args, **kwargs) -> 'void' setSphericalG(self, *args, **kwargs) -> 'void' setSphericalN(self, *args, **kwargs) -> 'void' sphericalG(self, *args, **kwargs) -> 'float_type const' sphericalN(self, *args, **kwargs) -> 'int const' spherical_probability_get(self, *args, **kwargs) -> 'void' spherical_sampling_init(self, *args, **kwargs) -> 'void' unRegister(self, *args, **kwargs) -> 'void' updateValues(self, *args, **kwargs) -> 'void' Static methods defined here: __swig_destroy__ = delete_rc_SATensor(...) Data descriptors defined here: __dict__   dictionary for instance variables (if defined) __weakref__   list of weak references to the object (if defined) avector_real   esim   modified   probSum   registeredSimulations   thisown   The membership flag   wrapped_SATensor = class SATensor(ModifiedBase)     wrapped_SATensor(*args, **kwargs)       Method resolution order: SATensor ModifiedBase builtins.object Methods defined here: __init__(self, *args, **kwargs) __repr__ = _swig_repr(self) accumDerivs(self, *args, **kwargs) -> 'void' domainSel(self, *args, **kwargs) -> 'AtomSel const' freeDist(self, *args, **kwargs) -> 'float_type const' instanceName(self, *args, **kwargs) -> 'String const' irredTensor(self, *args, **kwargs) -> 'SATensor::Vec5' oritensor_irred_get(self, *args, **kwargs) -> 'SATensor::Vec5' setDomainSel(self, *args, **kwargs) -> 'void' setFreeDist(self, *args, **kwargs) -> 'void' setInstanceName(self, *args, **kwargs) -> 'void' setSphericalG(self, *args, **kwargs) -> 'void' setSphericalN(self, *args, **kwargs) -> 'void' sphericalG(self, *args, **kwargs) -> 'float_type const' sphericalN(self, *args, **kwargs) -> 'int const' spherical_probability_get(self, *args, **kwargs) -> 'void' spherical_sampling_init(self, *args, **kwargs) -> 'void' updateValues(self, *args, **kwargs) -> 'void' Static methods defined here: __swig_destroy__ = delete_SATensor(...) c2_real(*args, **kwargs) -> 'SATensor::Vec5' c2_real_deriv(*args, **kwargs) -> 'SATensor::Vec5Vec3' Data descriptors defined here: avector_real   esim   probSum   thisown   The membership flag Methods inherited from ModifiedBase: registerTo(self, *args, **kwargs) -> 'void' unRegister(self, *args, **kwargs) -> 'void' Data descriptors inherited from ModifiedBase: __dict__   dictionary for instance variables (if defined) __weakref__   list of weak references to the object (if defined) modified   registeredSimulations

Functions
		SATensor_c2_real(*args, **kwargs) -> 'SATensor::Vec5' SATensor_c2_real_deriv(*args, **kwargs) -> 'SATensor::Vec5Vec3' __oldinit__ = __init__(self, *args) newinit(self, *args) pyXplorHelp(*args) -> 'String'