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 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.

   Protected Attributes
       int natoms_
       int * atoms

   Additional Inherited Members

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.

Author

       Generated automatically by Doxygen for MPQC from the source code.

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