Purely repulsive nonbonded term. This has the functional form which
depends on internuclear distance in piecewise quartic fashion.
 
   Nilges, M., Clore, G.M. and Gronenborn, A.M., ``Determination
   of three-dimensional structures of proteins from interproton
   distance data by hybrid distance geometry-dynamical simulated
   annealing calculations,'' FEBS Lett 229, 317-324 (1988).
 
 
Please use repelPotTools.create_repelPotTools to instantiate
instances of this potential term.
 
 
Constructor:
  RepelPot(instanceName,
           vdwParams,
           resExclusions,
           nbfixParams,
           selection)
 
  instanceName is a user-specified identifier, vdwParams is a map of
  atom chemical types to a list of a tuple of (eps, sigma, eps14,
  sigma14), where epsilon is a vdw well depth (unused in this term)
  and sigma is the equilibrium interatomic distance. The 14 versions
  are special values to use for atoms which are separated by three
  covalent bonds. resExclusions is a dictionary which contains pairs
  of atom names whose interactions are not to be computed. Normally,
  the interatomic distance at which the energy becomes nonzero is
  computed using the types of the two atoms involved, but exceptions
  to this rule can be specified by nbfixParams which is a dictionary
  with keys consisting of chemical types separated by the '*'
  character. The values in the dictionary is the tuple of VDW
  parameters (A,B, A14, B14). From these values sigma and sigma14 are
  computed. selection is an optional argument specifying which atoms
  in which simulation.Simulation this term should compute
  interactions for.
 
methods:
 
  calcEnergy()     - compute and return associated, scaled energy.
 
  simulation()     - return the associated Simulation.
 
  violations()     - return the number of contacts closer than threshold()
                     in all selection pairs.
 
  info()           - return an informational string.
 
  atomEnergies()   - contributions to inidivual energies - not yet supported.
 
  maxRadius()      - return the largest atomic radius
 
  typedef Pair<AtomSel,AtomSel> SelectionPair;
 
  numSelectionPairs()         - return the number of selection pairs.
 
  selectionPairs()            - return a list of selection pairs.
                         
  addSelectionPair(sel1,sel2) - add pair of atomSel.AtomSel objects
                                to compute nonbonded interactions between.
 
  setSelectionPairWeight(index
                         val) - specify a weight for the selection
                                pair identified by index.
 
  selectionPairWeight(index)  - return the associated selection pair weight.
  selectionPairEnergy(index)  - return the energy of the selection pair 
                                identified by index.
 
  nbExclusions()              - a list of lists of indices of excluded
                                interactions, indexed by atom index.
 
  deleteSelectionPair(index)  - delete the specified selection pair.
 
  resetSelectionPairs()- delete all selection pairs, and add back only
                         the default: interactions between all atoms
 
  bumps(selPairIndex)  - a list of close contacts (RepelBumps - see below),
                         closer than threshold() of the sum of the atomic
                         radii. The argument specifies a selection
                         pair index, and a negative value specifies that all 
                         selection pairs are to be reported on. [-1]
 
  neighborInfo(atom)   - return string with info about atoms in the neighbor list
                         of the specified atom. Note that if atom 1 is in atom
                         2's neighbor list, atom 2 will not be in atom 1's list.
 
  contactDistance(atom1, - given two atoms, report the distance at which
                  atom2)   the energy goes to zero.
 
  restraints()         - Return a sum of bumps() over all selection pairs.
 
 The following parameters can be set [defaults in square brackets]
 
    scale             - scale factor for energy.
    threshold         - 
    moveTol           - size of atomic displacement above which
                        recalculation of the nonbond list is
                        recalculated.
    e14Factor         - extra multiplicative factor for the 1-4
                        interaction 1.0].
    repel             - radius scale factor - see below [1.0].
    use14             - whether to disable 14 interactions
                        entirely [False].
    rMin              - smallest distance allowed for the interatomic distance
                        R [0.001]. 
 
    verbose           - a boolean describing whether or not to print
                        detailed information on the neighbor lists [False].
 
 the above quantities may be retrieved using the member function form
 quantity(), while they are set using the form setQuantity(value).
 
 
 
The energy is written as a sum over all atom pairs of
 
                /
  E =  scale * | ( max(rMin,R)^2 - (S R_0)^2 )^2  , for R < S R_0
               | 0                      , otherwise
                \
 
where R = | q_i - q_j |, R_0 is the sum of atomic radii specific to
the two nuclei, or specified by nxfixParams, and S is a scale factor
given by repel().
 
Each RepelBump contains the following members:
 
  atomi,
  atomj    - atoms defining the interaction
  dist     - the current intermolecular distance
  dist0    - the nominal distance (R_0) for these atoms.
  energy   - the associated, scaled energy
 
and these methods:
 
  name()     - a name for this interaction identifying the two atoms.
  diff()     - dist - dist0
  violated() - always returns True
 
 
 
# 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_Bump CDSList_SelectionPair Modified ModifiedBase PairBump PairPot_RepelPotKernel RepelPot_LetterClass Pair_AtomSel_AtomSel RepelPot RepelPotKernel   class CDSList_Bump(builtins.object)     CDSList_Bump(*args)       Methods defined here: __delitem__(self, *args, **kwargs) -> 'void' __getitem__(self, *args) -> 'CDSList< PairBump >' __getslice__(self, *args, **kwargs) -> 'CDSList< PairBump >' __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_Bump(...) 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 CDSList_SelectionPair(builtins.object)     CDSList_SelectionPair(*args)       Methods defined here: __delitem__(self, *args, **kwargs) -> 'void' __getitem__(self, *args) -> 'CDSList< PairPot< RepelPotKernel >::SelectionPair >' __getslice__(self, *args, **kwargs) -> 'CDSList< PairPot< RepelPotKernel >::SelectionPair >' __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_SelectionPair(...) 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   class PairBump(builtins.object)     PairBump(*args)       Methods defined here: __init__(self, *args) Initialize self.  See help(type(self)) for accurate signature. __repr__ = _swig_repr(self) diff(self, *args, **kwargs) -> 'float_type' name(self, *args, **kwargs) -> 'String' violated(self, *args, **kwargs) -> 'bool' Static methods defined here: __swig_destroy__ = delete_PairBump(...) Data descriptors defined here: __dict__   dictionary for instance variables (if defined) __weakref__   list of weak references to the object (if defined) atomi   atomj   dist   dist0   energy   thisown   The membership flag   class PairPot_RepelPotKernel(builtins.object)     PairPot_RepelPotKernel(*args, **kwargs)       Methods defined here: __init__(self, *args, **kwargs) Initialize self.  See help(type(self)) for accurate signature. __repr__ = _swig_repr(self) addSelectionPair(self, *args, **kwargs) -> 'void' atomEnergies(self, *args, **kwargs) -> 'CDSList< float_type > const &' bumps(self, *args, **kwargs) -> 'CDSList< PairBump >' calcEnergy(self, *args, **kwargs) -> 'float_type' calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type' calcSelPairDerivs(self, *args, **kwargs) -> 'bool const' defaultSelection(self, *args, **kwargs) -> 'AtomSel const' deleteSelectionPair(self, *args, **kwargs) -> 'void' e14Factor(self, *args, **kwargs) -> 'float_type const' eMax(self, *args, **kwargs) -> 'float_type const' findAtomBumps(self, *args, **kwargs) -> 'void' info(self, *args, **kwargs) -> 'String' moveTol(self, *args, **kwargs) -> 'float_type const' neighborInfo(self, *args, **kwargs) -> 'String' numRestraints(self, *args, **kwargs) -> 'int' numSelectionPairs(self, *args, **kwargs) -> 'int' rMin(self, *args, **kwargs) -> 'float_type const' resetSelectionPairs(self, *args, **kwargs) -> 'void' restraints(self, *args, **kwargs) -> 'CDSList< PairBump >' rms(self, *args, **kwargs) -> 'float_type' selection(self, *args, **kwargs) -> 'AtomSel' selectionPairDerivs(self, *args, **kwargs) -> 'CDSVector< Vec3 >' selectionPairEnergy(self, *args, **kwargs) -> 'float_type' selectionPairWeight(self, *args, **kwargs) -> 'float_type' selectionPairs(self, *args, **kwargs) -> 'CDSList< PairPot< RepelPotKernel >::SelectionPair > const &' setCalcSelPairDerivs(self, *args, **kwargs) -> 'void' setE14Factor(self, *args, **kwargs) -> 'void' setEMax(self, *args, **kwargs) -> 'void' setMoveTol(self, *args, **kwargs) -> 'void' setRMin(self, *args, **kwargs) -> 'void' setSelectionPairWeight(self, *args, **kwargs) -> 'void' setUse14(self, *args, **kwargs) -> 'void' setVerbose(self, *args, **kwargs) -> 'void' simulation(self, *args, **kwargs) -> 'Simulation *' updateNeighborBin(self, *args, **kwargs) -> 'void' updateValues(self, *args, **kwargs) -> 'void' use14(self, *args, **kwargs) -> 'bool const' verbose(self, *args, **kwargs) -> 'int const' violations(self, *args, **kwargs) -> 'float_type' Static methods defined here: __swig_destroy__ = delete_PairPot_RepelPotKernel(...) Readonly properties defined here: numAtoms   Data descriptors defined here: __dict__   dictionary for instance variables (if defined) __weakref__   list of weak references to the object (if defined) kernel   selPairDerivs   selPairEnergies   selPairIncludeA   selPairIncludeB   selPairWeights   selPairs   staleGradient   thisown   The membership flag   class Pair_AtomSel_AtomSel(builtins.object)     Pair_AtomSel_AtomSel(*args)       Methods defined here: __eq__(self, *args, **kwargs) -> 'bool' Return self==value. __init__(self, *args) Initialize self.  See help(type(self)) for accurate signature. __repr__ = _swig_repr(self) Static methods defined here: __swig_destroy__ = delete_Pair_AtomSel_AtomSel(...) Data descriptors defined here: __dict__   dictionary for instance variables (if defined) __weakref__   list of weak references to the object (if defined) a   b   thisown   The membership flag Data and other attributes defined here: __hash__ = None   class RepelPotKernel(builtins.object)     RepelPotKernel(*args, **kwargs)       Methods defined here: __init__(self, *args, **kwargs) Initialize self.  See help(type(self)) for accurate signature. __repr__ = _swig_repr(self) construct(self, *args, **kwargs) -> 'void' contactDistance(self, *args, **kwargs) -> 'float_type' validateSelectionPair(self, *args, **kwargs) -> 'bool' Static methods defined here: __swig_destroy__ = delete_RepelPotKernel(...) Data descriptors defined here: __dict__   dictionary for instance variables (if defined) __weakref__   list of weak references to the object (if defined) group   groupNames   maxRadius   pot   radii   radii14   repel   thisown   The membership flag twoTo1_6     class RepelPot_LetterClass(PairPot_RepelPotKernel)     RepelPot_LetterClass(*args, **kwargs)       Method resolution order: RepelPot_LetterClass PairPot_RepelPotKernel builtins.object Methods defined here: __init__(self, *args, **kwargs) Initialize self.  See help(type(self)) for accurate signature. __repr__ = _swig_repr(self) contactDistance(self, *args, **kwargs) -> 'float_type' info(self, *args, **kwargs) -> 'String' maxRadius(self, *args, **kwargs) -> 'float_type' nbExclusions(self, *args, **kwargs) -> 'CDSList< CDSList< int > > const &' pyXplorHelp(self, *args, **kwargs) -> 'String' repel(self, *args, **kwargs) -> 'float_type' setRepel(self, *args, **kwargs) -> 'void' Static methods defined here: __swig_destroy__ = delete_RepelPot_LetterClass(...) Data descriptors defined here: thisown   The membership flag Methods inherited from PairPot_RepelPotKernel: addSelectionPair(self, *args, **kwargs) -> 'void' atomEnergies(self, *args, **kwargs) -> 'CDSList< float_type > const &' bumps(self, *args, **kwargs) -> 'CDSList< PairBump >' calcEnergy(self, *args, **kwargs) -> 'float_type' calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type' calcSelPairDerivs(self, *args, **kwargs) -> 'bool const' defaultSelection(self, *args, **kwargs) -> 'AtomSel const' deleteSelectionPair(self, *args, **kwargs) -> 'void' e14Factor(self, *args, **kwargs) -> 'float_type const' eMax(self, *args, **kwargs) -> 'float_type const' findAtomBumps(self, *args, **kwargs) -> 'void' moveTol(self, *args, **kwargs) -> 'float_type const' neighborInfo(self, *args, **kwargs) -> 'String' numRestraints(self, *args, **kwargs) -> 'int' numSelectionPairs(self, *args, **kwargs) -> 'int' rMin(self, *args, **kwargs) -> 'float_type const' resetSelectionPairs(self, *args, **kwargs) -> 'void' restraints(self, *args, **kwargs) -> 'CDSList< PairBump >' rms(self, *args, **kwargs) -> 'float_type' selection(self, *args, **kwargs) -> 'AtomSel' selectionPairDerivs(self, *args, **kwargs) -> 'CDSVector< Vec3 >' selectionPairEnergy(self, *args, **kwargs) -> 'float_type' selectionPairWeight(self, *args, **kwargs) -> 'float_type' selectionPairs(self, *args, **kwargs) -> 'CDSList< PairPot< RepelPotKernel >::SelectionPair > const &' setCalcSelPairDerivs(self, *args, **kwargs) -> 'void' setE14Factor(self, *args, **kwargs) -> 'void' setEMax(self, *args, **kwargs) -> 'void' setMoveTol(self, *args, **kwargs) -> 'void' setRMin(self, *args, **kwargs) -> 'void' setSelectionPairWeight(self, *args, **kwargs) -> 'void' setUse14(self, *args, **kwargs) -> 'void' setVerbose(self, *args, **kwargs) -> 'void' simulation(self, *args, **kwargs) -> 'Simulation *' updateNeighborBin(self, *args, **kwargs) -> 'void' updateValues(self, *args, **kwargs) -> 'void' use14(self, *args, **kwargs) -> 'bool const' verbose(self, *args, **kwargs) -> 'int const' violations(self, *args, **kwargs) -> 'float_type' Readonly properties inherited from PairPot_RepelPotKernel: numAtoms   Data descriptors inherited from PairPot_RepelPotKernel: __dict__   dictionary for instance variables (if defined) __weakref__   list of weak references to the object (if defined) kernel   selPairDerivs   selPairEnergies   selPairIncludeA   selPairIncludeB   selPairWeights   selPairs   staleGradient     realRepelPot = class RepelPot(builtins.object)     realRepelPot(*args)       Methods defined here: __deref__(self, *args, **kwargs) -> 'RepelPot *' __init__(self, *args) __oldinit__ = __init__(self, *args, **kwargs) __ref__(self, *args, **kwargs) -> 'RepelPot &' __repr__ = _swig_repr(self) addSelectionPair(self, *args, **kwargs) -> 'void' atomEnergies(self, *args, **kwargs) -> 'CDSList< float_type > const &' bumps(self, *args, **kwargs) -> 'CDSList< PairBump >' calcEnergy(self, *args, **kwargs) -> 'float_type' calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type' calcSelPairDerivs(self, *args, **kwargs) -> 'bool const' contactDistance(self, *args, **kwargs) -> 'float_type' decrRefCnt(self, *args, **kwargs) -> 'void' defaultSelection(self, *args, **kwargs) -> 'AtomSel const' deleteSelectionPair(self, *args, **kwargs) -> 'void' e14Factor(self, *args, **kwargs) -> 'float_type const' eMax(self, *args, **kwargs) -> 'float_type const' findAtomBumps(self, *args, **kwargs) -> 'void' incrRefCnt(self, *args, **kwargs) -> 'void' info(self, *args, **kwargs) -> 'String' instanceData(self, *args, **kwargs) -> 'PyObject *' instanceName(self, *args, **kwargs) -> 'char const *' maxRadius(self, *args, **kwargs) -> 'float_type' moveTol(self, *args, **kwargs) -> 'float_type const' nbExclusions(self, *args, **kwargs) -> 'CDSList< CDSList< int > > const &' neighborInfo(self, *args, **kwargs) -> 'String' numRestraints(self, *args, **kwargs) -> 'int' numSelectionPairs(self, *args, **kwargs) -> 'int' potName(self, *args, **kwargs) -> 'char const *' pyXplorHelp(self, *args, **kwargs) -> 'String' rMin(self, *args, **kwargs) -> 'float_type const' refCnt(self, *args, **kwargs) -> 'int' registerInstanceData(self, *args, **kwargs) -> 'void' registerTo(self, *args, **kwargs) -> 'void' repel(self, *args, **kwargs) -> 'float_type' resetInstanceName(self, *args, **kwargs) -> 'void' resetPotName(self, *args, **kwargs) -> 'void' resetSelectionPairs(self, *args, **kwargs) -> 'void' restraints(self, *args, **kwargs) -> 'CDSList< PairBump >' rms(self, *args, **kwargs) -> 'float_type' scale(self, *args, **kwargs) -> 'float_type const' selection(self, *args, **kwargs) -> 'AtomSel' selectionPairDerivs(self, *args, **kwargs) -> 'CDSVector< Vec3 >' selectionPairEnergy(self, *args, **kwargs) -> 'float_type' selectionPairWeight(self, *args, **kwargs) -> 'float_type' selectionPairs(self, *args, **kwargs) -> 'CDSList< PairPot< RepelPotKernel >::SelectionPair > const &' setCalcSelPairDerivs(self, *args, **kwargs) -> 'void' setE14Factor(self, *args, **kwargs) -> 'void' setEMax(self, *args, **kwargs) -> 'void' setMoveTol(self, *args, **kwargs) -> 'void' setRMin(self, *args, **kwargs) -> 'void' setRepel(self, *args, **kwargs) -> 'void' setScale(self, *args, **kwargs) -> 'void' setSelectionPairWeight(self, *args, **kwargs) -> 'void' setThreshold(self, *args, **kwargs) -> 'void' setUse14(self, *args, **kwargs) -> 'void' setVerbose(self, *args, **kwargs) -> 'void' simulation(self, *args, **kwargs) -> 'Simulation *' threshold(self, *args, **kwargs) -> 'float_type const' unRegister(self, *args, **kwargs) -> 'void' updateDelta(self, *args, **kwargs) -> 'void' updateNeighborBin(self, *args, **kwargs) -> 'void' updateValues(self, *args, **kwargs) -> 'void' use14(self, *args, **kwargs) -> 'bool const' verbose(self, *args, **kwargs) -> 'int const' violations(self, *args, **kwargs) -> 'float_type' Static methods defined here: __swig_destroy__ = delete_RepelPot(...) Readonly properties defined here: numAtoms   Data descriptors defined here: __dict__   dictionary for instance variables (if defined) __weakref__   list of weak references to the object (if defined) instanceDataCleanup   instanceDataCreate   instanceData_   kernel   modified   registeredSimulations   selPairDerivs   selPairEnergies   selPairIncludeA   selPairIncludeB   selPairWeights   selPairs   staleGradient   thisown   The membership flag

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