Psi4
Public Types | Public Member Functions | Protected Attributes | List of all members
psi::CoordValue Class Referenceabstract

#include <coordentry.h>

Inheritance diagram for psi::CoordValue:
psi::NumberValue psi::VariableValue

Public Types

enum  CoordValueType { NumberType, VariableType }
 

Public Member Functions

 CoordValue ()
 
 CoordValue (bool fixed)
 
virtual ~CoordValue ()
 
void set_fixed (bool fixed)
 
bool fixed () const
 
virtual double compute ()=0
 Computes the current value, and returns it. More...
 
virtual void set (double val)=0
 Sets the current value. More...
 
virtual CoordValueType type ()=0
 The type of variable representation. More...
 
virtual std::shared_ptr
< CoordValue
clone (std::map< std::string, double > &map)=0
 Clones the current object, using a user-provided variable array, for deep copying. More...
 

Protected Attributes

bool fixed_
 Fixed coordinate? More...
 

Detailed Description

An abstract class to handle storage of Cartesian coordinate values, which may be defined in terms of other variables through this mechanism, greatly simplifying Z-matrix specification, for example.

Member Enumeration Documentation

The specialization of CoordValue used to represent this number. NumberType: A simple number VariableType: A number to be extracted from a map owned by molecule

Enumerator
NumberType 
VariableType 

Constructor & Destructor Documentation

psi::CoordValue::CoordValue ( )
inline
psi::CoordValue::CoordValue ( bool  fixed)
inline
virtual psi::CoordValue::~CoordValue ( )
inlinevirtual

Member Function Documentation

virtual std::shared_ptr<CoordValue> psi::CoordValue::clone ( std::map< std::string, double > &  map)
pure virtual

Clones the current object, using a user-provided variable array, for deep copying.

Implemented in psi::VariableValue, and psi::NumberValue.

virtual double psi::CoordValue::compute ( )
pure virtual

Computes the current value, and returns it.

Implemented in psi::VariableValue, and psi::NumberValue.

bool psi::CoordValue::fixed ( ) const
inline
virtual void psi::CoordValue::set ( double  val)
pure virtual

Sets the current value.

Implemented in psi::VariableValue, and psi::NumberValue.

void psi::CoordValue::set_fixed ( bool  fixed)
inline
virtual CoordValueType psi::CoordValue::type ( )
pure virtual

The type of variable representation.

Implemented in psi::VariableValue, and psi::NumberValue.

Member Data Documentation

bool psi::CoordValue::fixed_
protected

Fixed coordinate?


The documentation for this class was generated from the following file: