1D Restraint on Dihedral angle - replacement for CDIH XPLOR term
 
FIX: documentation needed
 
#include <pot.hh>
#include <restraint.hh>
#include <dihedral.hh>
#include <atomSel.hh>    
 
// ONE-DIMENSIONAL POTENTIAL
 
class Dihedral_Restraint;
 
class DihedralPot: public Pot {
 
private:
  AtomSel selection_;
  CDSList<CDS::rc_ptr<Dihedral_Restraint> > restraints_;
   
 
public:
  
  DihedralPot(const String&     instanceName,
                    AtomSel&    selection   );
 
 
  float_type calcEnergy();
  float_type calcEnergyAndDerivs(DerivList*);
 
  void removeRestraint(const int rNum);  //FIX: add this!
  void addRestraints(const String& restraints);
 
  float_type violations();
  float_type rms();
  int numRestraints() const { return restraints_.size(); }     //const?!!!
 
  ACCESSOR(allowBadRestraints,AllowBadRestraints,bool);
  MODACCESSOR(showAllRestraints,ShowAllRestraints,bool);
 
  AtomSel     selection() const { return selection_; }
  Simulation* simulation() const 
  { return (Simulation*)(selection_.simulation()); }
 
  String showViolations();
  String info();
 
  CDSList<CDS::rc_ptr<Dihedral_Restraint> > restraints() {
    modified.update();
    modified.set();
    return restraints_;
  }
 
  ACCESSOR(comment, Comment, String);
  ACCESSOR(verbose, Verbose, bool);
 
  friend class Dihedral_Restraint;
 
};
 
 
class Dihedral_Restraint: public Restraint<const DihedralPot> {
 
private:
  //String name_;
  float_type calcd_;
  float_type obs_;
  float_type err_;
  int expon_;
  float_type scale_;
  String comment_;
 
public:
  Dihedral_Restraint(const DihedralPot* const pot, const String& name);
  float_type energy();
  void deriv(DerivList&);
  //String name() const { return name_; }  //overrides Restraint version
 
  //make this block private?
  Dihedral dihedral;
  //  float_type angle1val;
 
  String name() const;
 
  //accessors
  float_type calcd() { return calcd_ * 180/PI; }
  float_type obs()  const { return  obs_  * 180/PI; }
  float_type err()  const { return  err_  * 180/PI; }
  int expon()  const { return expon_; }
  float_type scale()  const { return scale_; }
  String comment()  const { return  comment_; }
 
  void setObs(const float_type& val)  { obs_=val *PI/180; }
  void setErr(const float_type& val)  { err_ = val *PI/180; }
  void setExpon(const int& val)       { expon_ = val; }
  void setScale(const float_type& val){ scale_ = val; }
  void setComment(const String& val)  { comment_ = val; }
  
 
 
  friend ostream& operator<<(ostream& s, const Dihedral_Restraint& x);
  friend istream& operator>>(istream& s, Dihedral_Restraint& r);
  friend class DihedralPot;
 
};
 
#endif
 
 
 
# 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_DihedralRestraint DihedralPot DihedralPot_LetterClass Modified ModifiedBase Restraint_DihedralPot Dihedral_Restraint rc_ptr_Dihedral_Restraint   class CDSList_DihedralRestraint(builtins.object)     CDSList_DihedralRestraint(*args)       Methods defined here: __delitem__(self, *args, **kwargs) -> 'void' __getitem__(self, *args) -> 'CDSList< CDS::rc_ptr< Dihedral_Restraint > >' __getslice__(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< Dihedral_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_DihedralRestraint(...) 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 DihedralPot_LetterClass(builtins.object)     DihedralPot_LetterClass(*args, **kwargs)       Methods defined here: __init__(self, *args, **kwargs) Initialize self.  See help(type(self)) for accurate signature. __repr__ = _swig_repr(self) addRestraints(self, *args, **kwargs) -> 'void' allowBadRestraints(self, *args, **kwargs) -> 'bool const' calcEnergy(self, *args, **kwargs) -> 'float_type' calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type' comment(self, *args, **kwargs) -> 'String const' info(self, *args, **kwargs) -> 'String' numRestraints(self, *args, **kwargs) -> 'int' pyXplorHelp(self, *args, **kwargs) -> 'String' removeRestraint(self, *args, **kwargs) -> 'void' restraints(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< Dihedral_Restraint > >' rms(self, *args, **kwargs) -> 'float_type' selection(self, *args, **kwargs) -> 'AtomSel' setAllowBadRestraints(self, *args, **kwargs) -> 'void' setComment(self, *args, **kwargs) -> 'void' setShowAllRestraints(self, *args, **kwargs) -> 'void' setVerbose(self, *args, **kwargs) -> 'void' showAllRestraints(self, *args, **kwargs) -> 'bool const' showViolations(self, *args, **kwargs) -> 'String' simulation(self, *args, **kwargs) -> 'Simulation *' verbose(self, *args, **kwargs) -> 'bool const' violations(self, *args, **kwargs) -> 'float_type' Static methods defined here: __swig_destroy__ = delete_DihedralPot_LetterClass(...) 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 Dihedral_Restraint(Restraint_DihedralPot)     Dihedral_Restraint(*args, **kwargs)       Method resolution order: Dihedral_Restraint Restraint_DihedralPot builtins.object Methods defined here: __init__(self, *args, **kwargs) Initialize self.  See help(type(self)) for accurate signature. __repr__ = _swig_repr(self) calcd(self, *args, **kwargs) -> 'float_type' comment(self, *args, **kwargs) -> 'String' deriv(self, *args, **kwargs) -> 'void' energy(self, *args, **kwargs) -> 'float_type' err(self, *args, **kwargs) -> 'float_type' expon(self, *args, **kwargs) -> 'int' name(self, *args, **kwargs) -> 'String' obs(self, *args, **kwargs) -> 'float_type' scale(self, *args, **kwargs) -> 'float_type' setComment(self, *args, **kwargs) -> 'void' setErr(self, *args, **kwargs) -> 'void' setExpon(self, *args, **kwargs) -> 'void' setObs(self, *args, **kwargs) -> 'void' setScale(self, *args, **kwargs) -> 'void' Static methods defined here: __swig_destroy__ = delete_Dihedral_Restraint(...) Data descriptors defined here: dihedral   thisown   The membership flag Methods inherited from Restraint_DihedralPot: diff(self, *args, **kwargs) -> 'float_type' setName(self, *args, **kwargs) -> 'void' violated(self, *args, **kwargs) -> 'bool' Data descriptors inherited from Restraint_DihedralPot: __dict__   dictionary for instance variables (if defined) __weakref__   list of weak references to the object (if defined)   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 Restraint_DihedralPot(builtins.object)     Restraint_DihedralPot(*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_DihedralPot(...) 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_Dihedral_Restraint(builtins.object)     rc_ptr_Dihedral_Restraint(*args)       Methods defined here: __deref__(self, *args, **kwargs) -> 'Dihedral_Restraint *' __init__(self, *args) Initialize self.  See help(type(self)) for accurate signature. __ref__(self, *args, **kwargs) -> 'Dihedral_Restraint &' __repr__ = _swig_repr(self) calcd(self, *args, **kwargs) -> 'float_type' comment(self, *args, **kwargs) -> 'String' count(self, *args, **kwargs) -> 'int' decr(self, *args, **kwargs) -> 'void' deriv(self, *args, **kwargs) -> 'void' diff(self, *args, **kwargs) -> 'float_type' energy(self, *args, **kwargs) -> 'float_type' err(self, *args, **kwargs) -> 'float_type' expon(self, *args, **kwargs) -> 'int' forceDelete(self, *args, **kwargs) -> 'void' incr(self, *args, **kwargs) -> 'void' name(self, *args, **kwargs) -> 'String' obs(self, *args, **kwargs) -> 'float_type' ptr(self, *args, **kwargs) -> 'Dihedral_Restraint *' release(self, *args, **kwargs) -> 'Dihedral_Restraint *' reset(self, *args, **kwargs) -> 'void' scale(self, *args, **kwargs) -> 'float_type' setComment(self, *args, **kwargs) -> 'void' setErr(self, *args, **kwargs) -> 'void' setExpon(self, *args, **kwargs) -> 'void' setName(self, *args, **kwargs) -> 'void' setObs(self, *args, **kwargs) -> 'void' setScale(self, *args, **kwargs) -> 'void' violated(self, *args, **kwargs) -> 'bool' Static methods defined here: __swig_destroy__ = delete_rc_ptr_Dihedral_Restraint(...) Data descriptors defined here: __dict__   dictionary for instance variables (if defined) __weakref__   list of weak references to the object (if defined) dihedral   thisown   The membership flag   realDihedralPot = class DihedralPot(builtins.object)     realDihedralPot(*args)       Methods defined here: __deref__(self, *args, **kwargs) -> 'DihedralPot *' __init__(self, *args) __oldinit__ = __init__(self, *args, **kwargs) __ref__(self, *args, **kwargs) -> 'DihedralPot &' __repr__ = _swig_repr(self) addRestraints(self, *args, **kwargs) -> 'void' allowBadRestraints(self, *args, **kwargs) -> 'bool const' calcEnergy(self, *args, **kwargs) -> 'float_type' calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type' comment(self, *args, **kwargs) -> 'String const' decrRefCnt(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 *' numRestraints(self, *args, **kwargs) -> 'int' potName(self, *args, **kwargs) -> 'char const *' pyXplorHelp(self, *args, **kwargs) -> 'String' 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< Dihedral_Restraint > >' rms(self, *args, **kwargs) -> 'float_type' scale(self, *args, **kwargs) -> 'float_type const' selection(self, *args, **kwargs) -> 'AtomSel' setAllowBadRestraints(self, *args, **kwargs) -> 'void' setComment(self, *args, **kwargs) -> 'void' setScale(self, *args, **kwargs) -> 'void' setShowAllRestraints(self, *args, **kwargs) -> 'void' setThreshold(self, *args, **kwargs) -> 'void' setVerbose(self, *args, **kwargs) -> 'void' showAllRestraints(self, *args, **kwargs) -> 'bool const' showViolations(self, *args, **kwargs) -> 'String' simulation(self, *args, **kwargs) -> 'Simulation *' threshold(self, *args, **kwargs) -> 'float_type const' unRegister(self, *args, **kwargs) -> 'void' updateDelta(self, *args, **kwargs) -> 'void' updateValues(self, *args, **kwargs) -> 'void' verbose(self, *args, **kwargs) -> 'bool const' violations(self, *args, **kwargs) -> 'float_type' Static methods defined here: __swig_destroy__ = delete_DihedralPot(...) Data descriptors defined here: __dict__   dictionary for instance variables (if defined) __weakref__   list of weak references to the object (if defined) instanceDataCleanup   instanceDataCreate   instanceData_   modified   registeredSimulations   thisown   The membership flag

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