MPQC 2.3.1
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The IntCoor abstract class describes an internal coordinate of a molecule. More...
#include <coor.h>
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. | |
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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. | |
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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. | |
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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. | |
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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 | |
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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) |
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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. | |
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RefCount (const RefCount &) | |
RefCount & | operator= (const RefCount &) |
The IntCoor abstract class describes an internal coordinate of a molecule.
sc::IntCoor::IntCoor | ( | const char * | label = 0 | ) |
This constructor takes a string containing a label for the internal coordinate.
The string is copied.
References label().
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.
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pure virtual |
Fill in a row the the B matrix.
Implemented in sc::SimpleCo, and sc::SumIntCoor.
References bmat().
Referenced by bmat().
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pure virtual |
Returns a string representation of the type of coordinate this is.
Implemented in sc::BendSimpleCo, sc::LinIPSimpleCo, sc::LinOPSimpleCo, sc::OutSimpleCo, sc::ScaledTorsSimpleCo, sc::StreSimpleCo, sc::SumIntCoor, and sc::TorsSimpleCo.
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::SimpleCo, and sc::SumIntCoor.
Returns the value of the force constant associated with this coordinate.
Implemented in sc::SimpleCo, and sc::SumIntCoor.
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virtual |
Returns the value of the coordinate in more familiar units.
Reimplemented in sc::BendSimpleCo, sc::LinIPSimpleCo, sc::LinOPSimpleCo, sc::OutSimpleCo, sc::ScaledTorsSimpleCo, sc::StreSimpleCo, sc::SumIntCoor, and sc::TorsSimpleCo.
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virtual |
Print information about the coordinate.
Reimplemented from sc::DescribedClass.
References sc::ExEnv::out0().
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virtual |
Reimplemented in sc::SimpleCo, and sc::SumIntCoor.
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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::SimpleCo, and sc::SumIntCoor.
Recalculate the value of the coordinate.
Implemented in sc::SimpleCo, and sc::SumIntCoor.