sc::IntCoor Class Reference
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. | |
Protected Attributes | |
| char * | label_ |
| double | value_ |
Static Protected Attributes | |
| static double | bohr_conv |
| static double | radian_conv |
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.
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
| 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.
Returns the value of the force constant associated with this coordinate.
Implemented in sc::SumIntCoor, and sc::SimpleCo.
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.
The documentation for this class was generated from the following file: