MPQC  3.0.0-alpha
sc::SumIntCoor Class Reference

SumIntCoor is used to construct linear combinations of internal coordinates. More...

#include <chemistry/molecule/coor.h>

Inheritance diagram for sc::SumIntCoor:
sc::IntCoor sc::SavableState sc::DescribedClass sc::RefCount

Public Member Functions

 SumIntCoor (StateIn &)
 
 SumIntCoor (const char *)
 This constructor takes a string containing a label for this coordinate.
 
 SumIntCoor (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...
 
int n ()
 Returns the number of coordinates in this linear combination.
 
void add (Ref< IntCoor > &, double coef)
 Add a coordinate to the linear combination. More...
 
void normalize ()
 This function normalizes all the coefficients.
 
double preferred_value () const
 Returns the value of the coordinate in a.u. and radians.
 
const char * ctype () const
 Always returns `‘SUM’'.
 
void print_details (const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const
 Print the individual coordinates in the sum with their coefficients.
 
double force_constant (Ref< Molecule > &)
 Returns the weighted sum of the individual force constants.
 
void update_value (const Ref< Molecule > &)
 Recalculate the value of the coordinate.
 
void bmat (const Ref< Molecule > &, RefSCVector &bmat, double coef=1.0)
 Fill in a row the the B matrix.
 
int equivalent (Ref< IntCoor > &)
 Always returns 0.
 
- Public Member Functions inherited from sc::IntCoor
 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...
 
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 void print (std::ostream &o=ExEnv::out0()) const
 Print information about the coordinate.
 
- 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...
 

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 &)
 
- Protected Attributes inherited from sc::IntCoor
char * label_
 
double value_
 
- Static Protected Attributes inherited from sc::IntCoor
static double bohr_conv
 
static double radian_conv
 

Detailed Description

SumIntCoor is used to construct linear combinations of internal coordinates.

The following is a sample ParsedKeyVal input for a SumIntCoor object:

  sumintcoor<SumIntCoor>: (
    coor: [
      <StreSimpleCo>:( atoms = [ 1 2 ] )
      <StreSimpleCo>:( atoms = [ 2 3 ] )
      ]
    coef = [ 1.0 1.0 ]
    )

Constructor & Destructor Documentation

◆ SumIntCoor()

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

The KeyVal constructor.

coor

A vector of IntCoor objects that define the summed coordinates.

coef

A vector of floating point numbers that gives the coefficients of the summed coordinates.

Member Function Documentation

◆ add()

void sc::SumIntCoor::add ( Ref< IntCoor > &  ,
double  coef 
)

Add a coordinate to the linear combination.

coef is the coefficient for the added coordinate.

◆ save_data_state()

void sc::SumIntCoor::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.


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

Generated at Sun Jan 26 2020 23:24:13 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.