sc_IntCoor - Man Page

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

Synopsis

#include <coor.h>

Inherits sc::SavableState.

Inherited by sc::SimpleCo, and sc::SumIntCoor.

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.
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.

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 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 &)

Detailed Description

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

Constructor & Destructor Documentation

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

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

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

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

Fill in a row the the B matrix.

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

virtual const char * sc::IntCoor::ctype () const [pure virtual]

Returns a string representation of the type of coordinate this is.

Implemented in sc::SumIntCoor, sc::StreSimpleCo, sc::BendSimpleCo, sc::TorsSimpleCo, sc::ScaledTorsSimpleCo, sc::OutSimpleCo, sc::LinIPSimpleCo, and sc::LinOPSimpleCo.

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.

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

Returns the value of the force constant associated with this coordinate.

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

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

Returns the value of the coordinate in more familiar units.

Reimplemented in sc::SumIntCoor, sc::StreSimpleCo, sc::BendSimpleCo, sc::TorsSimpleCo, sc::ScaledTorsSimpleCo, sc::OutSimpleCo, sc::LinIPSimpleCo, and sc::LinOPSimpleCo.

virtual void sc::IntCoor::print (std::ostream & o = ExEnv::out0()) const [virtual]

Print information about the coordinate.

Reimplemented from sc::DescribedClass.

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

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

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.

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

Recalculate the value of the coordinate.

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

Author

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Info

Thu Jan 19 2023 Version 2.3.1 MPQC