sc_SumIntCoor - Man Page

SumIntCoor is used to construct linear combinations of internal coordinates.

Synopsis

#include <coor.h>

Inherits sc::IntCoor.

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.
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.
int n ()
Returns the number of coordinates in this linear combination.
void add (Ref< IntCoor > &, double coef)
Add a coordinate to the linear combination.
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.
IntCoor (const Ref< KeyVal > &)
The KeyVal constructor.
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.
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.

Public Member Functions inherited from sc::SavableState
SavableState & operator= (const SavableState &)
void save_state (StateOut &)
Save the state of the object as specified by the StateOut object.
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.
virtual void save_vbase_state (StateOut &)
Save the virtual bases for the object.
virtual 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.

Public Member Functions inherited from sc::DescribedClass
DescribedClass (const DescribedClass &)
DescribedClass & operator= (const DescribedClass &)
ClassDesc * class_desc () const  throw ()
This returns the unique pointer to the ClassDesc corresponding to the given type_info object.
const char * class_name () const
Return the name of the object's exact type.
int class_version () const
Return the version of the class.
virtual void print (std::ostream &=ExEnv::out0()) const
Print the object.

Public Member Functions inherited from sc::RefCount
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.
int managed () const
Return 1 if the object is managed. Otherwise return 0.

Public Member Functions inherited from sc::Identity
Identifier identifier ()
Return the Identifier for this argument.

Additional Inherited Members

Static Public Member Functions inherited from sc::SavableState

static void save_state (SavableState *s, StateOut &)
static SavableState * restore_state (StateIn &si)
Restores objects saved with save_state.
static SavableState * key_restore_state (StateIn &si, const char *keyword)
Like restore_state, but keyword is used to override values while restoring.
static SavableState * dir_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.

Protected Member Functions inherited from sc::RefCount
RefCount (const RefCount &)
RefCount & operator= (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

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

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

Add a coordinate to the linear combination. coef is the coefficient for the added coordinate.

void sc::SumIntCoor::bmat (const Ref< Molecule > &, RefSCVector & bmat, double coef = 1.0) [virtual]

Fill in a row the the B matrix.

Implements sc::IntCoor.

const char * sc::SumIntCoor::ctype () const [virtual]

Always returns “SUM”.

Implements sc::IntCoor.

int sc::SumIntCoor::equivalent (Ref< IntCoor > &) [virtual]

Always returns 0.

Implements sc::IntCoor.

double sc::SumIntCoor::force_constant (Ref< Molecule > &) [virtual]

Returns the weighted sum of the individual force constants.

Implements sc::IntCoor.

double sc::SumIntCoor::preferred_value () const [virtual]

Returns the value of the coordinate in a.u. and radians.

Reimplemented from sc::IntCoor.

void sc::SumIntCoor::print_details (const Ref< Molecule > &, std::ostream & = ExEnv::out0()) const [virtual]

Print the individual coordinates in the sum with their coefficients.

Reimplemented from sc::IntCoor.

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.

void sc::SumIntCoor::update_value (const Ref< Molecule > &) [virtual]

Recalculate the value of the coordinate.

Implements sc::IntCoor.

Author

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Info

Thu Jan 19 2023 Version 2.3.1 MPQC