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)
 
 CoordValue (bool fixed, bool computed)
 
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...
 
void invalidate ()
 Flag the current value as outdated. 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...
 
bool computed_
 Whether the current value is up to date or not. More...
 

Detailed Description

masks for classes of fragments to be acted upon by molecule functions The next fragment type should be 4, and ALL should be 7. 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
psi::CoordValue::CoordValue ( bool  fixed,
bool  computed 
)
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
void psi::CoordValue::invalidate ( )
inline

Flag the current value as outdated.

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::computed_
protected

Whether the current value is up to date or not.

bool psi::CoordValue::fixed_
protected

Fixed coordinate?


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