sc::IntCoor - The IntCoor abstract class describes an internal coordinate of a molecule.

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Version 2.3.1                                    Sun Oct 4 2020                                   sc::IntCoor(3)

sc::IntCoor::IntCoor(constchar*label=0)
       This constructor takes a string containing a label for the internal coordinate. The string is copied.

   sc::IntCoor::IntCoor(constRef<KeyVal>&)
       The KeyVal constructor.

       label
           A  label  for  the  coordinate  using  only  to identify the coordinate to the user in printouts. The
           default is no label.

       value
           A value for the coordinate. In the way that coordinates are usually used, the default is to compute a
           value from the cartesian coordinates in a Molecule object.

       unit
           The unit in which the value is given. This can be bohr, anstrom, radian, and degree. The  default  is
           bohr for lengths and radian for angles.

       The IntCoor abstract class describes an internal coordinate of a molecule.

virtualintsc::IntCoor::equivalent(Ref<IntCoor>&)[purevirtual]
       Test  to see if this internal coordinate is equivalent to that one. The definition of equivalence is left
       up to the individual coordinates.

       Implemented in sc::SumIntCoor, and sc::SimpleCo.

   voidsc::IntCoor::save_data_state(StateOut&)[virtual]
       Save the base classes (with save_data_state) and the members in the same  order  that  the  StateIn  CTOR
       initializes them. This must be implemented by the derived class if the class has data.

       Reimplemented from sc::SavableState.

       Reimplemented in sc::SumIntCoor, and sc::SimpleCo.

       sc::IntCoor - The IntCoor abstract class describes an internal coordinate of a molecule.

       #include <coor.h>

       Inherits sc::SavableState.

       Inherited by sc::SimpleCo, and sc::SumIntCoor.

   PublicMemberFunctionsIntCoor (StateIn &)
       IntCoor (const IntCoor &)
       IntCoor (const char *label=0)
           This constructor takes a string containing a label for the internal coordinate.
       IntCoor (const Ref< KeyVal > &)
           The KeyVal constructor.
       void save_data_state (StateOut &)
           Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR
           initializes them.
       virtual const char * label () const
           Returns the string containing the label for the internal coordinate.
       virtual double value () const
           Returns the value of the coordinate in atomic units or radians.
       virtual void set_value (double)
           Sets the value of the coordinate in atomic units or radians.
       virtual double preferred_value () const
           Returns the value of the coordinate in more familiar units.
       virtual const char * ctype () const =0
           Returns a string representation of the type of coordinate this is.
       virtual void print (std::ostream &o=ExEnv::out0()) const
           Print information about the coordinate.
       virtual void print_details (const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const
       virtual double force_constant (Ref< Molecule > &)=0
           Returns the value of the force constant associated with this coordinate.
       virtual void update_value (const Ref< Molecule > &)=0
           Recalculate the value of the coordinate.
       virtual void bmat (const Ref< Molecule > &, RefSCVector &bmat, double coef=1.0)=0
           Fill in a row the the B matrix.
       virtual int equivalent (Ref< IntCoor > &)=0
           Test to see if this internal coordinate is equivalent to that one.

   ProtectedAttributes
       char * label_
       double value_StaticProtectedAttributes
       static double bohr_conv
       static double radian_convAdditionalInheritedMembers