# FreeBSD Manual Pages

sc::SimpleCo(3) MPQC sc::SimpleCo(3)NAMEsc::SimpleCo - TheSimpleCoabstract class describes a simple internal coordinate of a molecule.SYNOPSIS#include <simple.h> Inheritssc::IntCoor. Inherited bysc::BendSimpleCo,sc::LinIPSimpleCo,sc::LinOPSimpleCo,sc::OutSimpleCo,sc::ScaledTorsSimpleCo,sc::StreSimpleCo, andsc::TorsSimpleCo.PublicMemberFunctionsSimpleCo(int, const char *=0) This constructor takes an integer argument which is the number of atoms needed to describe the coordinate.SimpleCo(constRef<KeyVal> &, int natom) TheKeyValconstructor requires the number of atoms. intnatoms() const Returns the number of atoms in the coordinate. intoperator[](int i) const Returns the index of the i'th atom in the coordinate. voidsave_data_state(StateOut&) Save the base classes (with save_data_state) and the members in the same order that theStateInCTOR initializes them.SimpleCo(StateIn&) virtual intoperator==(SimpleCo&) intoperator!=(SimpleCo&u) doubleforce_constant(Ref<Molecule> &) Returns an approximate force constant (a la Almlof). voidupdate_value(constRef<Molecule> &) Recalculates the value of the coordinate based on the geometry in theMolecule. voidbmat(constRef<Molecule> &,RefSCVector&bmat, double coef=1.0) Fill in a row of the B matrix. virtual doublecalc_force_con(Molecule&)=0 Calculates an approximate force constant and returns it's value. virtual doublecalc_intco(Molecule&, double *=0, double=1)=0 Calculate the value of the coordinate based on what's inMolecule. voiddetails(constRef<Molecule> &, std::ostream &=ExEnv::out0()) const Print the coordinate. intequivalent(Ref<IntCoor> &) Tests to see if two coordinates are equivalent to each other.ProtectedAttributesintnatoms_ int *atomsAdditionalInheritedMembersDetailed DescriptionTheSimpleCoabstract 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 ofSimpleCo. 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 theParsedKeyValformat, 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 theIntCoorbase 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 aMoleculeobject. The atom labels are looked up in theMoleculeobject 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 Documentationsc::SimpleCo::SimpleCo(int,constchar*=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 theIntCoorconstructor.Member Function Documentationvirtualdoublesc::SimpleCo::calc_intco(Molecule&,double*=0,double=1)[purevirtual]Calculate the value of the coordinate based on what's inMolecule. 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.intsc::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. Implementssc::IntCoor.voidsc::SimpleCo::save_data_state(StateOut&)[virtual]Save the base classes (with save_data_state) and the members in the same order that theStateInCTOR initializes them. This must be implemented by the derived class if the class has data. Reimplemented fromsc::IntCoor.AuthorGenerated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Thu Dec 2 2021 sc::SimpleCo(3)

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