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NAME

       sc::SimpleCo -

       The SimpleCo abstract class describes a simple internal coordinate of a
       molecule.

SYNOPSIS

       #include <simple.h>

       Inherits sc::IntCoor.

       Inherited by sc::BendSimpleCo, sc::LinIPSimpleCo, sc::LinOPSimpleCo,
       sc::OutSimpleCo, sc::ScaledTorsSimpleCo, sc::StreSimpleCo, and
       sc::TorsSimpleCo.

   Public Member Functions
       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 ith 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 its value.
       virtual double calc_intco (Molecule &, double *=0, double=1)=0
           Calculate the value of the coordinate based on whats 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.

   Protected Attributes
       int natoms_
       int * atoms

Detailed Description

       The SimpleCo abstract class describes a simple internal coordinate of a
       molecule.

       The number atoms involved can be 2, 3 or 4 and is determined by the
       specialization of SimpleCo.

       There are three ways to specify the atoms involved in the internal
       coordinate. The first way is a shorthand notation, just a vector of a
       label followed by the atom numbers (starting at 1) is given. For
       example, a stretch between two atoms, 1 and 2, is given, in the
       ParsedKeyVal format, as

         stretch<StreSimpleCo>: [ R12 1 2 ]

       The other two ways to specify the atoms are more general. With them, it
       is possible to give parameters for the IntCoor base class (and thus
       give the value of the coordinate). In the first of these input formats,
       a vector associated with the keyword atoms gives the atom numbers. The
       following specification for stretch is equivalent to that above:

         stretch<StreSimpleCo>:( label = R12 atoms = [ 1 2 ] )

       In the second, a vector, atom_labels, is given along with a Molecule
       object. The atom labels are looked up in the Molecule object to find
       the atom numbers. The following specification for stretch is equivalent
       to those above:

         molecule<Molecule>: (
           { atom_labels atoms   geometry      } = {
                 H1         H   [ 1.0 0.0 0.0 ]
                 H2         H   [-1.0 0.0 0.0 ] } )
         stretch<StreSimpleCo>:( label = R12
                                 atom_labels = [ H1 H2 ]
                                 molecule = $:molecule )

Constructor & Destructor Documentation

   sc::SimpleCo::SimpleCo (int, const char * = 0)
       This constructor takes an integer argument which is the number of atoms
       needed to describe the coordinate. A second optional char* argument is
       a label for the coordinate. This argument is passed on to the IntCoor
       constructor.

Member Function Documentation

   virtual double sc::SimpleCo::calc_intco (Molecule &, double * = 0, double =
       1) [pure virtual]
       Calculate the value of the coordinate based on what’s in Molecule. If
       given a double*, fill in that part of the B matrix. If the bmatrix is
       to be calculated, the third argument gives the coefficient.

   int sc::SimpleCo::equivalent (Ref< IntCoor > &) [virtual]
       Tests to see if two coordinates are equivalent to each other. This is
       false if the atoms don’t match.

       Implements sc::IntCoor.

   void sc::SimpleCo::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::SimpleCo::update_value (const Ref< Molecule > &) [virtual]
       Recalculates the value of the coordinate based on the geometry in the
       Molecule.

       Implements sc::IntCoor.

Author

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