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NAME

       sc::BendSimpleCo - The BendSimpleCo class describes an bend internal coordinate of a
       molecule.

SYNOPSIS

       #include <simple.h>

       Inherits sc::SimpleCo.

   Public Member Functions
       BendSimpleCo (const BendSimpleCo &)
       BendSimpleCo (const char *, int, int, int)
           This constructor takes a string containing a label, and three integers a, b, and c
           which give the indices of the atoms involved in the angle abc.
       BendSimpleCo (const Ref< KeyVal > &)
           The KeyVal constructor.
       const char * ctype () const
           Always returns the string 'BEND'.
       double radians () const
           Returns the value of the angle abc in radians.
       double degrees () const
           Returns the value of the angle abc in degrees.
       double preferred_value () const
           Returns the value of the angle abc in degrees.

       Public Member Functions inherited from sc::SimpleCo
       SimpleCo (int, const char *=0)
           This constructor takes an integer argument which is the number of atoms needed to
           describe the coordinate.
       SimpleCo (const Ref< KeyVal > &, int natom)
           The KeyVal constructor requires the number of atoms.
       int natoms () const
           Returns the number of atoms in the coordinate.
       int operator[] (int i) const
           Returns the index of the i'th atom in the coordinate.
       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.
       SimpleCo (StateIn &)
       virtual int operator== (SimpleCo &)
       int operator!= (SimpleCo &u)
       double force_constant (Ref< Molecule > &)
           Returns an approximate force constant (a la Almlof).
       void update_value (const Ref< Molecule > &)
           Recalculates the value of the coordinate based on the geometry in the Molecule.
       void bmat (const Ref< Molecule > &, RefSCVector &bmat, double coef=1.0)
           Fill in a row of the B matrix.
       virtual double calc_force_con (Molecule &)=0
           Calculates an approximate force constant and returns it's value.
       virtual double calc_intco (Molecule &, double *=0, double=1)=0
           Calculate the value of the coordinate based on what's in Molecule.
       void print_details (const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const
           Print the coordinate.
       int equivalent (Ref< IntCoor > &)
           Tests to see if two coordinates are equivalent to each other.

       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 coordinate.
       IntCoor (const Ref< KeyVal > &)
           The KeyVal constructor.
       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 void print (std::ostream &o=ExEnv::out0()) const
           Print information about the coordinate.

       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.

       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.

       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 *objectname, 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::SimpleCo
       int natoms_
       int * atoms

       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

       The BendSimpleCo class describes an bend internal coordinate of a molecule.
        r    r
       T{e in}ut is described in the documentation of its parent class SimpleCo.          r
        r    _      r                                                                     {
       r}signcting t{e three atoms as $a$, $b$, and $c$ and their cartesian positions as $r$,
       {_nd $$lur ofrthe coordinate, $heta$, is given by                                  }
       ub    ,  {   }                                                                     _
       }b} = ac{r - _
       _,    h  }   b

Constructor &eDestructor Documentation

   sc::BendSimpleCo::BendSimpleCo (const char *, int, int, int)
       This constructor takes a string containing a label, and three integers a, b, and c which
       give the indices of the atoms involved in the angle abc. Atom numbering begins at atom 1,
       not atom 0.

   sc::BendSimpleCo::BendSimpleCo (const Ref< KeyVal > &)
       The KeyVal constructor. This calls the SimpleCo keyval constructor with an integer
       argument of 3.

Member Function Documentation

   const char * sc::BendSimpleCo::ctype () const [virtual]
       Always returns the string 'BEND'.

       Implements sc::IntCoor.

   double sc::BendSimpleCo::preferred_value () const [virtual]
       Returns the value of the angle abc in degrees.

       Reimplemented from sc::IntCoor.

Author

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