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sc::SumIntCoor(3)		      MPQC		       sc::SumIntCoor(3)

NAME
     sc::SumIntCoor - SumIntCoor is used to construct linear combinations of in-
     ternal coordinates.

SYNOPSIS
     #include <coor.h>

     Inherits sc::IntCoor.

   Public Member Functions
     SumIntCoor (StateIn &)
     SumIntCoor (const char *)
	 This constructor takes a string containing a label for this coordinate.
     SumIntCoor (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.
     int n ()
	 Returns the number of coordinates in this linear combination.
     void add (Ref< IntCoor > &, double coef)
	 Add a coordinate to the linear combination.
     void normalize ()
	 This function normalizes all the coefficients.
     double preferred_value () const
	 Returns the value of the coordinate in a.u. and radians.
     const char * ctype () const
	 Always returns ``SUM''.
     void print_details (const Ref< Molecule > &, std::ostream	&=ExEnv::out0())
	 const
	 Print the individual coordinates in the sum with their coefficients.
     double force_constant (Ref< Molecule > &)
	 Returns the weighted sum of the individual force constants.
     void update_value (const Ref< Molecule > &)
	 Recalculate the value of the coordinate.
     void bmat (const Ref< Molecule > &, RefSCVector &bmat, double coef=1.0)
	 Fill in a row the the B matrix.
     int equivalent (Ref< IntCoor > &)
	 Always returns 0.

     Public Member Functions inherited from sc::IntCoor
     IntCoor (StateIn &)
     IntCoor (const IntCoor &)
     IntCoor (const char *label=0)
	 This constructor takes a string containing a label for the internal co-
	 ordinate.
     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  &=Ex-
	 Env::out0()) const
     virtual double force_constant (Ref< Molecule > &)=0
	 Returns  the  value  of the force constant associated with this coordi-
	 nate.
     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.

     Public Member Functions inherited from sc::SavableState
     SavableState & operator= (const SavableState &)
     void save_state (StateOut &)
	 Save the state of the object as specified by the StateOut object.
     void save_object_state (StateOut &)
	 This  can be used for saving state when the exact type of the object is
	 known for both the save and the restore.
     virtual void save_vbase_state (StateOut &)
	 Save the virtual bases for the object.
     virtual 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.

     Public Member Functions inherited from sc::DescribedClass
     DescribedClass (const DescribedClass &)
     DescribedClass & operator= (const DescribedClass &)
     ClassDesc * class_desc () const  throw ()
	 This  returns	the unique pointer to the ClassDesc corresponding to the
	 given type_info object.
     const char * class_name () const
	 Return the name of the object's exact type.
     int class_version () const
	 Return the version of the class.
     virtual void print (std::ostream &=ExEnv::out0()) const
	 Print the object.

     Public Member Functions inherited from sc::RefCount
     int lock_ptr () const
	 Lock this object.
     int unlock_ptr () const
	 Unlock this object.
     void use_locks (bool inVal)
	 start and stop using locks on this object
     refcount_t nreference () const
	 Return the reference count.
     refcount_t reference ()
	 Increment the reference count and return the new count.
     refcount_t dereference ()
	 Decrement the reference count and return the new count.
     int managed () const
     void unmanage ()
	 Turn off the reference counting mechanism for this object.
     int managed () const
	 Return 1 if the object is managed. Otherwise return 0.

     Public Member Functions inherited from sc::Identity
     Identifier identifier ()
	 Return the Identifier for this argument.

   Additional Inherited Members
     Static Public Member Functions inherited from sc::SavableState
     static void save_state (SavableState *s, StateOut &)
     static SavableState * restore_state (StateIn &si)
	 Restores objects saved with save_state.
     static SavableState * key_restore_state (StateIn &si, const char *keyword)
	 Like restore_state, but  keyword  is  used  to  override  values  while
	 restoring.
     static  SavableState  * dir_restore_state (StateIn &si, const char *object-
	 name, const char *keyword=0)

     Protected Member Functions inherited from sc::SavableState
     SavableState (const SavableState &)
     SavableState (StateIn &)
	 Each derived class StateIn CTOR handles the  restore  corresponding  to
	 calling save_object_state, save_vbase_state, and save_data_state listed
	 above.

     Protected Member Functions inherited from sc::RefCount
     RefCount (const RefCount &)
     RefCount & operator= (const RefCount &)

     Protected Attributes inherited from sc::IntCoor
     char * label_
     double value_

     Static Protected Attributes inherited from sc::IntCoor
     static double bohr_conv
     static double radian_conv

Detailed Description
     SumIntCoor  is  used  to  construct linear combinations of internal coordi-
     nates.

     The following is a sample ParsedKeyVal input for a SumIntCoor object:

       sumintcoor<SumIntCoor>: (
	 coor: [
	   <StreSimpleCo>:( atoms = [ 1 2 ] )
	   <StreSimpleCo>:( atoms = [ 2 3 ] )
	   ]
	 coef = [ 1.0 1.0 ]
	 )

Constructor & Destructor Documentation
   sc::SumIntCoor::SumIntCoor (const Ref< KeyVal > &)
     The KeyVal constructor.

     coor
	 A vector of IntCoor objects that define the summed coordinates.

     coef
	 A vector of floating point numbers that gives the coefficients  of  the
	 summed coordinates.

Member Function Documentation
   void sc::SumIntCoor::add (Ref< IntCoor > &, double coef)
     Add a coordinate to the linear combination. coef is the coefficient for the
     added coordinate.

   void  sc::SumIntCoor::bmat (const Ref< Molecule > &, RefSCVector & bmat, dou-
     ble coef = 1.0) [virtual]
     Fill in a row the the B matrix.

     Implements sc::IntCoor.

   const char * sc::SumIntCoor::ctype () const [virtual]
     Always returns ``SUM''.

     Implements sc::IntCoor.

   int sc::SumIntCoor::equivalent (Ref< IntCoor > &) [virtual]
     Always returns 0.

     Implements sc::IntCoor.

   double sc::SumIntCoor::force_constant (Ref< Molecule > &) [virtual]
     Returns the weighted sum of the individual force constants.

     Implements sc::IntCoor.

   double sc::SumIntCoor::preferred_value () const [virtual]
     Returns the value of the coordinate in a.u. and radians.

     Reimplemented from sc::IntCoor.

   void sc::SumIntCoor::print_details (const Ref< Molecule > &, std::ostream & =
     ExEnv::out0()) const [virtual]
     Print the individual coordinates in the sum with their coefficients.

     Reimplemented from sc::IntCoor.

   void sc::SumIntCoor::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::IntCoor.

   void sc::SumIntCoor::update_value (const Ref< Molecule > &) [virtual]
     Recalculate the value of the coordinate.

     Implements sc::IntCoor.

Author
     Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1			 Thu Sep 3 2026 	       sc::SumIntCoor(3)
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