relaxRatioPot
index
/home/schwitrs/bzr-repo/xplor-python3/bin.Linux_x86_64/relaxRatioPot.py

apotential term to restrain observed ratios of residue NMR relaxation
rates, r2/r1. 
 
 
 Constructor: 
 
 
  RelaxRatioPot(const String&             instanceName,
                      rc_SurfTessellation sTess       )
  
  instanceName                  - is a user-specified string.
  sTess                         - rc pointer to surfTesslation class object.
 
Methods
 
  addRestraint(aSel,bSel,
               obs,err,csa=0.) - add a single restraint. aSel and bSel 
                                 should be AtomSels specifying the same 
                                 number (>0) of atoms. obs and err are the 
                                 observed value of and error in the observed
                                 r2/r1 ratio. The optional csa argument
                                 can also be specified. aSel and bSel must
                                 select the same number of atoms. If they 
                                 select more than 1, the ratio of relaxation
                                 values is <r2> / <r1> where angle brackets
                                 denote average over rates for the nuclei
                                 specified by aSel[i], bSel[b], i.e.
                                 pairwise.
 
  calcEnergy()                  - calculates energy, returns the energy value.
 
  calcEnergyAndDerivs(derivs)   - calculates energy and gradients,
                                  returns the energy value. 
 
  rms()                         - return the magnitude of violation of this
                                  term - see below.
 
  removeRestraint(index)        - remove the restraint with the given index.
 
 
  get_TmpF(temperature)         - ??
 
 
  setTmpAtoms(o_tmp_atom,       - set the pseudo atoms used for temperature
              x_tmp_atom,         optimization.
              y_tmp_atom)
 
  help()                        - this help.
 
 
 
Read Accessors
 
  getAtomSel()                  - returns atom selection which is used to 
                                  build the surfTessellation class object 
                                  where the potential term is linked to.
 
  simulation()                  - return the Simulation specified in
                                  the SurfTessellation.
 
  Diff_Tensor()                 - returns components of diffusion tensor
                                  for the current structure (in [10^-7 / s ]).
 
  getEigen()                    - returns diffusion tensor eigenvalues
 
 
  rotMat()                      - returns components of rotation matrix used 
                                  to make diffusion tensor.
  curr_Tmp()                    - returns current value of temperature.
 
  Tessellation()                - returns rc pointer to the surfTessellation 
                                  class object where the potential term is 
                                  linked to.
 
  cutoff()                      - current value of deviation in calcd-obs
                                  r2/r1 value above which the restraint is
                                  treated in a nonquadratic fashion (excluded)
                                  - see below.
 
  violations()                      - the number of violated restraints.
 
  numRestraints()              - the total number of restraints.
 
  restraints()                      - return a sequence of restraint objects
                                  (see below). 
 
  get_O_TmP_atom()          - return the pseudo atoms used for temperatur
  get_X_TmP_atom()            optimization.
  get_Y_TmP_atom()          
 
  info()                        - current info about the state of this
                                  instance. 
 
 
Get/Set Accessors
 
  scale()                       - scale factor for this energy term.
 
  showAllRestraints() [False]   - boolean which changes the behavior of the
                                  violations printout. If this parameter is 
                                  set to True,  all restraints are printed. 
                                  Violated restraints are indicated by an
                                  asterisk in the first column.
 
  scaleNHgrad()                 - additional scale factor for
                                  gradients of atoms in NH vectors. 
                                  Thus, the actual scale for NH
                                  vectors is scale()*scaleNHgrad(). 
 
  scaleSAgrad()                 - additional scale factor for gradients of
                                  surface atoms.  Thus, the actual scale for
                                  NH vectors is scale()*scaleSAgrad(). 
 
  diffTmpF() [80315402327.6]    - factor which accounts for viscosity and
                                  temperature of solvent, in units of 1/s.
                                  Default value corresponds to water at 293 K.
                                  See definition below.
 
  diffShell() [2.8]             - hydration layer thickness, in Angstroms.
                                  Note: changes the shell thickness in
                                  surfTessellation object where the potential
                                  is linked to. Thus, if changed for the same
                                  surfTessellation object. 
 
  medianTmp() [300]             - the nominal temperature.
 
  gyroR()       [9.869]         - value of ratio between gyro magnetic
                                  ratios of interacting nuclei.
 
  dipC2() [1.1429]          - [J^2/(s^2 T^2 m^6)]*[MHz^(-4)]. strength of the
                             dipolar coupling interaction. Units of
                             inverse nanoseconds.
 
                             For a pair of a pair of NH nuclei 
                               dipC2=(mu_0*g_n*g_h*h_bar/(8*pi*r_NH^3))^2
                             where
                              magnetic permittivity of vacuum:  
                                   mu_0  =  4*pi*1e-7       [H/m]
                              hydrogen gyro magnetic ratio:     
                                   g_n   =  2*pi*42.576*1e6 [Hz/T]
                              15N gyro magnetic ratio:          
                                   g_h   = -2*pi*4.3156*1e6 [Hz/T]
                              Planck constant over 2*pi         
                                   h_bar =  1.05457*1e-34   [J s]
                              effective nuclei pair distance
                                   r_NH  =  1.0420 [A] 
                                   (this is the value obtained from
                                    neutron diffraction scaled to
                                    account for librations) 
 
  diffRrmsd()  [0.5]        - the value of rmsd, in Angstroms, separating 
                              current structure and the one that was used for
                              tessellation of the protein surface last
                              time which triggers new retessellation 
                              of the protein surface.
 
  diffRstep()  [30]         - the number of derivative calculation
                              events which trigger a new retessellation of
                              the protein surface. 
 
  tempRange    [0]         - the range of temperatures, in Kelvin, for 
                              temperature optimization.   
 
  freq() [600]              - spectrometer frequency, in MHz.
  
  sigmaFactor [10000000]    - factor used in the computation of the
                              cutoff value. See below.
 
  softExp()  [8.0]          - softExp parameter for asymptotic potential
                              (see below).
 
  asympSlope() [0.0]           - asympSlope parameter for asymptotic potential
                              (see below).
 
  verbose() [False]         - verbose operation.
 
 
 
 
 
 The diffusion tensor is calculated using ellipsoid approximation derived from
 covariance matrix for points of hydrated protein surface obtained as a result
 of tessellation. 
 
  The details of this method described in: Y. Ryabov, C. Geraghty,
  A. Varshney, and D. Fushman, "An Efficient Computational Method for
  Predicting Rotational Diffusion Tensors of Globular Proteins Using an
  Ellipsoid Representation", J. Am. Chem. Soc. 128: 15432-15444 (2006)
 
  The subroutine for surface tessellation is build on the bases of surf
  program: A. Varshney, F.P.  Brooks Jr., W.V. Wright IEEE "Computing smooth
  molecular surfaces" Comput. Graphics Appl. 14: 19-25 (1994)
 
 The temperature factor, diffTmpF, absorbs dependency of rotation diffusion
 parameters on temperature, viscosity of solvent as well as some other
 constants and conversion factors.
 
 diffTmpF defined as:  
 
  diffTmpF = (1.38e-23)*TmP/(16*PI*eta_t*(1e-30))
 
  where 
 
  1.38e-23, [J/K]                 - is Boltzmann constant.
      
  PI = 3.14159265                 - is irrational pi ratio between length of a
                                    circle and its diameter. 
 
  eta_t, [Pa s]                   - is viscosity of solvent.
 
  TmP, [K]                        - is absolute temperature of solvent.
 
  1e-30                           - is a conversion factor between m^3 and
                                    A^3. 
 
 relaxRatioPot provides the facility to calculate diffTmpF for water at given
 temperature (see get_TmpF()).  This method uses empirical approximation for
 water viscosity temperature dependency from: Weast, R.C. Handbook of
 Chemistry and Physics, 59th ed. CRC press West Palm Beach, FL 1978
 
  dT=TmP-273;
 
  eta_t=(1e-3)*(1.7753-0.0565*(dT)+1.0751e-3*(dT*dT)-9.2222e-6*(dT*dT*dT));
 
  where 
 
  eta_t                           - is viscosity in Pa s
 
  273                             - is offset between Celsius and Klevin's
                                    temperature scales. 
 
  viscosity of water at 293 K (20 C): 1.002*(1e-3) [Pa s]
 
 The energy function is defined as: 
 
      V = scale()* sum_i rms_i^2
 
  where the sum is over each restraint, and for each restraint rms_i 
  depends on diff_i = obs_i - calcd_i:
 
             /
             | diff_i^2 / (err_i)^2       , for |diff_i|<cutoff
   rms_i^2 = |
             | (a+b/|diff_i|^softExp+|diff|*asympSlope)/ err_i^2 , otherwise
             \
 
  where
 
    b=cutoff^(softExp+1) * ( asympSlope-2*cutoff )/softExp
    a=cutoff^2-b*cutoff^-softExp - cutoff*asympSlope
 
       cutoff = sigmaFactor * sigma + | m |
 
   where sigma is the standard deviation of the differences between
   calculated and observed r2/r1 and m is the mean of this
   difference. Restraints whose | obs - calcd | are greater than
   cutoff are said to be excluded from the calculation as their
   contribution to the force is much reduced.
 
 
The Restraint class contains the following read-only accessors
 
  name()        - an identifying name.
 
  aSelection()  - atom selection a
  bSelection()  - atom selection b
 
  obs()         - input observed value of r2/r1
  err()         - input error in r2/r1
  csa()      - input chemical shift anisotropy value.
 
  calcd()       - calculated r2/r1 value.
  r1(selIndex)  - calculated r1 value. If the optional index is 
                  omitted the value averaged over the selections will be
                  returned, otherwise selIndex specifies the r1 for the
                  specified atomSel pair.
  r2(selIndex)  - calculated r2 value. If the optional index is 
                  omitted the value averaged over the selections will be
                  returned, otherwise selIndex specifies the r2 for the
                  specified atomSel pair.
  noe(selIndex) - calculated noe value. If the optional index is 
                  omitted the value averaged over the selections will be
                  returned, otherwise selIndex specifies the noe for the
                  specified atomSel pair.
 
  diff()        - obs() - calcd()
 
  excluded()    - boolean denoting whether or not |diff()| > cutoff.
 
  violated()    - boolean denoting if |diff()| > threshold()
 
In addition, the observed value can be reset using the method
 
  setObs(newVal)
 
 
 
 
 
 
 
# 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
CDSList_RelaxRatioPot_Restraint
Modified
ModifiedBase
RelaxRatioPot
RelaxRatioPot_LetterClass
Restraint_RelaxRatioPot
RelaxRatioPot_Restraint
rc_ptr_RelaxRatioPot_Restraint

 
class CDSList_RelaxRatioPot_Restraint(builtins.object)
    CDSList_RelaxRatioPot_Restraint(*args)
 

 
  Methods defined here:
__delitem__(self, *args, **kwargs) -> 'void'
__getitem__(self, *args) -> 'CDSList< CDS::rc_ptr< RelaxRatioPot_Restraint > >'
__getslice__(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< RelaxRatioPot_Restraint > >'
__init__(self, *args)
Initialize self.  See help(type(self)) for accurate signature.
__len__(self, *args, **kwargs) -> 'int'
__repr__ = _swig_repr(self)
__setitem__(self, *args, **kwargs) -> 'void'
append(self, *args, **kwargs) -> 'void'
help(self, *args, **kwargs) -> 'String'
remove(self, *args, **kwargs) -> 'void'
removeAll(self, *args, **kwargs) -> 'void'

Static methods defined here:
__swig_destroy__ = delete_CDSList_RelaxRatioPot_Restraint(...)

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)
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

 
class RelaxRatioPot_LetterClass(builtins.object)
    RelaxRatioPot_LetterClass(*args, **kwargs)
 

 
  Methods defined here:
Diff_Tensor(self, *args, **kwargs) -> 'Mat3'
Tessellation(self, *args, **kwargs) -> 'rc_SurfTessellation'
__init__(self, *args, **kwargs)
Initialize self.  See help(type(self)) for accurate signature.
__repr__ = _swig_repr(self)
addRestraint(self, *args, **kwargs) -> 'void'
asympSlope(self, *args, **kwargs) -> 'float_type'
calcEnergy(self, *args, **kwargs) -> 'float_type'
calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type'
calcSigma(self, *args, **kwargs) -> 'FixedVector< float_type,2 >'
curr_Tmp(self, *args, **kwargs) -> 'float_type'
cutoff(self, *args, **kwargs) -> 'float_type'
diffRrmsd(self, *args, **kwargs) -> 'float_type'
diffRstep(self, *args, **kwargs) -> 'float_type const'
diffShell(self, *args, **kwargs) -> 'float_type'
diffTmpF(self, *args, **kwargs) -> 'float_type const'
dipC2(self, *args, **kwargs) -> 'float_type const'
forceTessellation(self, *args, **kwargs) -> 'void'
freq(self, *args, **kwargs) -> 'float_type'
getAtomSel(self, *args, **kwargs) -> 'AtomSel const'
getEigen(self, *args, **kwargs) -> 'Vec3'
get_O_TmP_atom(self, *args, **kwargs) -> 'Atom'
get_TmpF(self, *args, **kwargs) -> 'float_type'
get_X_TmP_atom(self, *args, **kwargs) -> 'Atom'
get_Y_TmP_atom(self, *args, **kwargs) -> 'Atom'
get_omegas(self, *args, **kwargs) -> 'RelaxRatioPot::Vec5'
gyroR(self, *args, **kwargs) -> 'float_type const'
info(self, *args, **kwargs) -> 'String'
medianTmp(self, *args, **kwargs) -> 'float_type const'
numRestraints(self, *args, **kwargs) -> 'int'
pyXplorHelp(self, *args, **kwargs) -> 'String'
rangeTmpFit(self, *args, **kwargs) -> 'float_type'
removeRestraint(self, *args, **kwargs) -> 'void'
restraints(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< RelaxRatioPot_Restraint > >'
rms(self, *args, **kwargs) -> 'float_type'
rotMat(self, *args, **kwargs) -> 'Mat3'
scaleNHgrad(self, *args, **kwargs) -> 'float_type const'
scaleSAgrad(self, *args, **kwargs) -> 'float_type const'
setAsympSlope(self, *args, **kwargs) -> 'void'
setDiffRrmsd(self, *args, **kwargs) -> 'void'
setDiffRstep(self, *args, **kwargs) -> 'void'
setDiffShell(self, *args, **kwargs) -> 'void'
setDiffTmpF(self, *args, **kwargs) -> 'void'
setDipC2(self, *args, **kwargs) -> 'void'
setFreq(self, *args, **kwargs) -> 'void'
setGyroR(self, *args, **kwargs) -> 'void'
setMedianTmp(self, *args, **kwargs) -> 'void'
setRangeTmpFit(self, *args, **kwargs) -> 'void'
setScaleNHgrad(self, *args, **kwargs) -> 'void'
setScaleSAgrad(self, *args, **kwargs) -> 'void'
setShowAllRestraints(self, *args, **kwargs) -> 'void'
setSigmaFactor(self, *args, **kwargs) -> 'void'
setSoftExp(self, *args, **kwargs) -> 'void'
setTempRange(self, *args, **kwargs) -> 'void'
setTmpAtoms(self, *args, **kwargs) -> 'void'
setVerbose(self, *args, **kwargs) -> 'void'
showAllRestraints(self, *args, **kwargs) -> 'bool const'
sigmaFactor(self, *args, **kwargs) -> 'float_type'
simulation(self, *args, **kwargs) -> 'Simulation const *'
softExp(self, *args, **kwargs) -> 'float_type'
tempRange(self, *args, **kwargs) -> 'float_type const'
updateValues(self, *args, **kwargs) -> 'void'
update_cutOff(self, *args, **kwargs) -> 'void'
verbose(self, *args, **kwargs) -> 'bool const'
violations(self, *args, **kwargs) -> 'float_type'

Static methods defined here:
__swig_destroy__ = delete_RelaxRatioPot_LetterClass(...)

Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)
asympSlope_

 
sigmaFactor_

 
softExp_

 
thisown

 
The membership flag

 
class RelaxRatioPot_Restraint(Restraint_RelaxRatioPot)
    RelaxRatioPot_Restraint(*args, **kwargs)
 

 
 
Method resolution order:
RelaxRatioPot_Restraint
Restraint_RelaxRatioPot
builtins.object

Methods defined here:
__init__(self, *args, **kwargs)
Initialize self.  See help(type(self)) for accurate signature.
__repr__ = _swig_repr(self)
aSelection(self, *args, **kwargs) -> 'AtomSel'
bSelection(self, *args, **kwargs) -> 'AtomSel'
calcValues(self, *args, **kwargs) -> 'void'
calcd(self, *args, **kwargs) -> 'float_type'
csa(self, *args, **kwargs) -> 'float_type'
deriv(self, *args, **kwargs) -> 'void'
err(self, *args) -> 'float_type'
excluded(self, *args, **kwargs) -> 'bool'
name(self, *args, **kwargs) -> 'String'
noe(self, *args, **kwargs) -> 'float_type'
obs(self, *args, **kwargs) -> 'float_type'
r1(self, *args, **kwargs) -> 'float_type'
r2(self, *args, **kwargs) -> 'float_type'
setObs(self, *args, **kwargs) -> 'void'

Static methods defined here:
__swig_destroy__ = delete_RelaxRatioPot_Restraint(...)

Data descriptors defined here:
csa2

 
thisown

 
The membership flag

Methods inherited from Restraint_RelaxRatioPot:
diff(self, *args, **kwargs) -> 'float_type'
setName(self, *args, **kwargs) -> 'void'
violated(self, *args, **kwargs) -> 'bool'

Data descriptors inherited from Restraint_RelaxRatioPot:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)

 
class Restraint_RelaxRatioPot(builtins.object)
    Restraint_RelaxRatioPot(*args, **kwargs)
 

 
  Methods defined here:
__init__(self, *args, **kwargs)
Initialize self.  See help(type(self)) for accurate signature.
__repr__ = _swig_repr(self)
diff(self, *args, **kwargs) -> 'float_type'
name(self, *args, **kwargs) -> 'String const'
setName(self, *args, **kwargs) -> 'void'
violated(self, *args, **kwargs) -> 'bool'

Static methods defined here:
__swig_destroy__ = delete_Restraint_RelaxRatioPot(...)

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_ptr_RelaxRatioPot_Restraint(builtins.object)
    rc_ptr_RelaxRatioPot_Restraint(*args)
 

 
  Methods defined here:
__deref__(self, *args, **kwargs) -> 'RelaxRatioPot_Restraint *'
__init__(self, *args)
Initialize self.  See help(type(self)) for accurate signature.
__ref__(self, *args, **kwargs) -> 'RelaxRatioPot_Restraint &'
__repr__ = _swig_repr(self)
aSelection(self, *args, **kwargs) -> 'AtomSel'
bSelection(self, *args, **kwargs) -> 'AtomSel'
calcValues(self, *args, **kwargs) -> 'void'
calcd(self, *args, **kwargs) -> 'float_type'
count(self, *args, **kwargs) -> 'int'
csa(self, *args, **kwargs) -> 'float_type'
decr(self, *args, **kwargs) -> 'void'
deriv(self, *args, **kwargs) -> 'void'
diff(self, *args, **kwargs) -> 'float_type'
err(self, *args) -> 'float_type'
excluded(self, *args, **kwargs) -> 'bool'
forceDelete(self, *args, **kwargs) -> 'void'
incr(self, *args, **kwargs) -> 'void'
name(self, *args, **kwargs) -> 'String'
noe(self, *args, **kwargs) -> 'float_type'
obs(self, *args, **kwargs) -> 'float_type'
ptr(self, *args, **kwargs) -> 'RelaxRatioPot_Restraint *'
r1(self, *args, **kwargs) -> 'float_type'
r2(self, *args, **kwargs) -> 'float_type'
release(self, *args, **kwargs) -> 'RelaxRatioPot_Restraint *'
reset(self, *args, **kwargs) -> 'void'
setName(self, *args, **kwargs) -> 'void'
setObs(self, *args, **kwargs) -> 'void'
violated(self, *args, **kwargs) -> 'bool'

Static methods defined here:
__swig_destroy__ = delete_rc_ptr_RelaxRatioPot_Restraint(...)

Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)
csa2

 
thisown

 
The membership flag

 
realRelaxRatioPot = class RelaxRatioPot(builtins.object)
    realRelaxRatioPot(*args)
 

 
  Methods defined here:
Diff_Tensor(self, *args, **kwargs) -> 'Mat3'
Tessellation(self, *args, **kwargs) -> 'rc_SurfTessellation'
__deref__(self, *args, **kwargs) -> 'RelaxRatioPot *'
__init__(self, *args)
__oldinit__ = __init__(self, *args, **kwargs)
__ref__(self, *args, **kwargs) -> 'RelaxRatioPot &'
__repr__ = _swig_repr(self)
addRestraint(self, *args, **kwargs) -> 'void'
asympSlope(self, *args, **kwargs) -> 'float_type'
calcEnergy(self, *args, **kwargs) -> 'float_type'
calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type'
calcSigma(self, *args, **kwargs) -> 'FixedVector< float_type,2 >'
curr_Tmp(self, *args, **kwargs) -> 'float_type'
cutoff(self, *args, **kwargs) -> 'float_type'
decrRefCnt(self, *args, **kwargs) -> 'void'
diffRrmsd(self, *args, **kwargs) -> 'float_type'
diffRstep(self, *args, **kwargs) -> 'float_type const'
diffShell(self, *args, **kwargs) -> 'float_type'
diffTmpF(self, *args, **kwargs) -> 'float_type const'
dipC2(self, *args, **kwargs) -> 'float_type const'
forceTessellation(self, *args, **kwargs) -> 'void'
freq(self, *args, **kwargs) -> 'float_type'
getAtomSel(self, *args, **kwargs) -> 'AtomSel const'
getEigen(self, *args, **kwargs) -> 'Vec3'
get_O_TmP_atom(self, *args, **kwargs) -> 'Atom'
get_TmpF(self, *args, **kwargs) -> 'float_type'
get_X_TmP_atom(self, *args, **kwargs) -> 'Atom'
get_Y_TmP_atom(self, *args, **kwargs) -> 'Atom'
get_omegas(self, *args, **kwargs) -> 'RelaxRatioPot::Vec5'
gyroR(self, *args, **kwargs) -> 'float_type const'
incrRefCnt(self, *args, **kwargs) -> 'void'
info(self, *args, **kwargs) -> 'String'
instanceData(self, *args, **kwargs) -> 'PyObject *'
instanceName(self, *args, **kwargs) -> 'char const *'
medianTmp(self, *args, **kwargs) -> 'float_type const'
numRestraints(self, *args, **kwargs) -> 'int'
potName(self, *args, **kwargs) -> 'char const *'
pyXplorHelp(self, *args, **kwargs) -> 'String'
rangeTmpFit(self, *args, **kwargs) -> 'float_type'
refCnt(self, *args, **kwargs) -> 'int'
registerInstanceData(self, *args, **kwargs) -> 'void'
registerTo(self, *args, **kwargs) -> 'void'
removeRestraint(self, *args, **kwargs) -> 'void'
resetInstanceName(self, *args, **kwargs) -> 'void'
resetPotName(self, *args, **kwargs) -> 'void'
restraints(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< RelaxRatioPot_Restraint > >'
rms(self, *args, **kwargs) -> 'float_type'
rotMat(self, *args, **kwargs) -> 'Mat3'
scale(self, *args, **kwargs) -> 'float_type const'
scaleNHgrad(self, *args, **kwargs) -> 'float_type const'
scaleSAgrad(self, *args, **kwargs) -> 'float_type const'
setAsympSlope(self, *args, **kwargs) -> 'void'
setDiffRrmsd(self, *args, **kwargs) -> 'void'
setDiffRstep(self, *args, **kwargs) -> 'void'
setDiffShell(self, *args, **kwargs) -> 'void'
setDiffTmpF(self, *args, **kwargs) -> 'void'
setDipC2(self, *args, **kwargs) -> 'void'
setFreq(self, *args, **kwargs) -> 'void'
setGyroR(self, *args, **kwargs) -> 'void'
setMedianTmp(self, *args, **kwargs) -> 'void'
setRangeTmpFit(self, *args, **kwargs) -> 'void'
setScale(self, *args, **kwargs) -> 'void'
setScaleNHgrad(self, *args, **kwargs) -> 'void'
setScaleSAgrad(self, *args, **kwargs) -> 'void'
setShowAllRestraints(self, *args, **kwargs) -> 'void'
setSigmaFactor(self, *args, **kwargs) -> 'void'
setSoftExp(self, *args, **kwargs) -> 'void'
setTempRange(self, *args, **kwargs) -> 'void'
setThreshold(self, *args, **kwargs) -> 'void'
setTmpAtoms(self, *args, **kwargs) -> 'void'
setVerbose(self, *args, **kwargs) -> 'void'
showAllRestraints(self, *args, **kwargs) -> 'bool const'
sigmaFactor(self, *args, **kwargs) -> 'float_type'
simulation(self, *args, **kwargs) -> 'Simulation const *'
softExp(self, *args, **kwargs) -> 'float_type'
tempRange(self, *args, **kwargs) -> 'float_type const'
threshold(self, *args, **kwargs) -> 'float_type const'
unRegister(self, *args, **kwargs) -> 'void'
updateDelta(self, *args, **kwargs) -> 'void'
updateValues(self, *args, **kwargs) -> 'void'
update_cutOff(self, *args, **kwargs) -> 'void'
verbose(self, *args, **kwargs) -> 'bool const'
violations(self, *args, **kwargs) -> 'float_type'

Static methods defined here:
__swig_destroy__ = delete_RelaxRatioPot(...)

Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)
asympSlope_

 
instanceDataCleanup

 
instanceDataCreate

 
instanceData_

 
modified

 
registeredSimulations

 
sigmaFactor_

 
softExp_

 
thisown

 
The membership flag

 
Functions
       
RelaxRatioPot(*args)
pyXplorHelp(*args) -> 'String'