sc::IntCoor(3) | MPQC | sc::IntCoor(3) |
sc::IntCoor - The IntCoor abstract class describes an internal coordinate of a molecule.
#include <coor.h>
Inherits sc::SavableState.
Inherited by sc::SimpleCo, and sc::SumIntCoor.
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.
char * label_
double value_
static double bohr_conv
static double radian_conv
The IntCoor abstract class describes an internal coordinate of a molecule.
This constructor takes a string containing a label for the internal coordinate. The string is copied.
The KeyVal constructor.
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.
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.
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Sun Oct 4 2020 | Version 2.3.1 |