MPQC  3.0.0-alpha
sc::IntCoor Class Referenceabstract

The IntCoor abstract class describes an internal coordinate of a molecule. More...

#include <chemistry/molecule/coor.h>

Inheritance diagram for sc::IntCoor:
sc::SavableState sc::DescribedClass sc::RefCount sc::SimpleCo sc::SumIntCoor sc::BendSimpleCo sc::LinIPSimpleCo sc::LinOPSimpleCo sc::OutSimpleCo sc::ScaledTorsSimpleCo sc::StreSimpleCo sc::TorsSimpleCo

Public Member Functions

 IntCoor (StateIn &)
 
 IntCoor (const IntCoor &)
 
 IntCoor (const char *label=0)
 This constructor takes a string containing a label for the internal coordinate. More...
 
 IntCoor (const Ref< KeyVal > &)
 The KeyVal constructor. More...
 
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. More...
 
virtual const char * label () const
 Returns the string containing the label for the internal coordinate.
 
virtual double value () const
 Returns the value of the coordinate in atomic units or radians.
 
virtual void set_value (double)
 Sets the value of the coordinate in atomic units or radians.
 
virtual double preferred_value () const
 Returns the value of the coordinate in more familiar units.
 
virtual const char * ctype () const =0
 Returns a string representation of the type of coordinate this is.
 
virtual void print (std::ostream &o=ExEnv::out0()) const
 Print information about the coordinate.
 
virtual void print_details (const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const
 
virtual double force_constant (Ref< Molecule > &)=0
 Returns the value of the force constant associated with this coordinate.
 
virtual void update_value (const Ref< Molecule > &)=0
 Recalculate the value of the coordinate.
 
virtual void bmat (const Ref< Molecule > &, RefSCVector &bmat, double coef=1.0)=0
 Fill in a row the the B matrix.
 
virtual int equivalent (Ref< IntCoor > &)=0
 Test to see if this internal coordinate is equivalent to that one. More...
 
- Public Member Functions inherited from sc::SavableState
SavableStateoperator= (const SavableState &)
 
void save_state (StateOut &)
 Save the state of the object as specified by the StateOut object. More...
 
void save_object_state (StateOut &)
 This can be used for saving state when the exact type of the object is known for both the save and the restore. More...
 
virtual void save_vbase_state (StateOut &)
 Save the virtual bases for the object. More...
 
- Public Member Functions inherited from sc::DescribedClass
 DescribedClass (const DescribedClass &)
 
DescribedClassoperator= (const DescribedClass &)
 
ClassDescclass_desc () const MPQC__NOEXCEPT
 This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...
 
const char * class_name () const
 Return the name of the object's exact type.
 
int class_version () const
 Return the version of the class.
 
Ref< DescribedClassref ()
 Return this object wrapped up in a Ref smart pointer. More...
 
- Public Member Functions inherited from sc::RefCount
size_t identifier () const
 Return the unique identifier for this object that can be compared for different objects of different types. More...
 
int lock_ptr () const
 Lock this object.
 
int unlock_ptr () const
 Unlock this object.
 
void use_locks (bool inVal)
 start and stop using locks on this object
 
refcount_t nreference () const
 Return the reference count.
 
refcount_t reference ()
 Increment the reference count and return the new count.
 
refcount_t dereference ()
 Decrement the reference count and return the new count.
 
int managed () const
 
void unmanage ()
 Turn off the reference counting mechanism for this object. More...
 

Protected Attributes

char * label_
 
double value_
 

Static Protected Attributes

static double bohr_conv
 
static double radian_conv
 

Additional Inherited Members

- Static Public Member Functions inherited from sc::SavableState
static void save_state (SavableState *s, StateOut &)
 
static SavableStaterestore_state (StateIn &si)
 Restores objects saved with save_state. More...
 
static SavableStatekey_restore_state (StateIn &si, const char *keyword)
 Like restore_state, but keyword is used to override values while restoring.
 
static SavableStatedir_restore_state (StateIn &si, const char *objectname, const char *keyword=0)
 
- Protected Member Functions inherited from sc::SavableState
 SavableState (const SavableState &)
 
 SavableState (StateIn &)
 Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. More...
 
- Protected Member Functions inherited from sc::RefCount
 RefCount (const RefCount &)
 
RefCountoperator= (const RefCount &)
 

Detailed Description

The IntCoor abstract class describes an internal coordinate of a molecule.

Constructor & Destructor Documentation

◆ IntCoor() [1/2]

sc::IntCoor::IntCoor ( const char *  label = 0)

This constructor takes a string containing a label for the internal coordinate.

The string is copied.

◆ IntCoor() [2/2]

sc::IntCoor::IntCoor ( const Ref< KeyVal > &  )

The KeyVal constructor.

label

A label for the coordinate using only to identify the coordinate to the user in printouts. The default is no label.

value

A value for the coordinate. In the way that coordinates are usually used, the default is to compute a value from the cartesian coordinates in a Molecule object.

unit

The unit in which the value is given. This can be bohr, anstrom, radian, and degree. The default is bohr for lengths and radian for angles.

Member Function Documentation

◆ equivalent()

virtual int sc::IntCoor::equivalent ( Ref< IntCoor > &  )
pure virtual

Test to see if this internal coordinate is equivalent to that one.

The definition of equivalence is left up to the individual coordinates.

Implemented in sc::SumIntCoor, and sc::SimpleCo.

◆ save_data_state()

void sc::IntCoor::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::SavableState.

Reimplemented in sc::SumIntCoor, and sc::SimpleCo.


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

Generated at Sun Jan 26 2020 23:24:06 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.