Skip site navigation (1)Skip section navigation (2)

FreeBSD Manual Pages

  
 
  

home | help
sc::SimpleCo(3)			     MPQC		       sc::SimpleCo(3)

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			Thu Dec	2 2021		       sc::SimpleCo(3)

NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author

Want to link to this manual page? Use this URL:
<https://www.freebsd.org/cgi/man.cgi?query=sc_SimpleCo&sektion=3&manpath=FreeBSD+13.0-RELEASE+and+Ports>

home | help