#include <coor.h>
Inheritance diagram for sc::IntCoor:
Public Methods | |
IntCoor (StateIn &) | |
IntCoor (const IntCoor &) | |
IntCoor (const char *label=0) | |
This constructor takes a string containing a label for the internal coordinate. More... | |
IntCoor (const Ref< KeyVal > &) | |
The KeyVal constructor. More... | |
virtual | ~IntCoor () |
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. More... | |
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. More... | |
Protected Attributes | |
char * | label_ |
double | value_ |
Static Protected Attributes | |
double | bohr_conv |
double | radian_conv |
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This constructor takes a string containing a label for the internal coordinate. The string is copied. |
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The KeyVal constructor.
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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. |
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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. |