#include <coor.h>
Inheritance diagram for sc::SumIntCoor:
Public Member Functions | |
SumIntCoor (StateIn &) | |
SumIntCoor (const char *) | |
This constructor takes a string containing a label for this coordinate. | |
SumIntCoor (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. | |
int | n () |
Returns the number of coordinates in this linear combination. | |
void | add (Ref< IntCoor > &, double coef) |
Add a coordinate to the linear combination. | |
void | normalize () |
This function normalizes all the coefficients. | |
double | preferred_value () const |
Returns the value of the coordinate in a.u. and radians. | |
const char * | ctype () const |
Always returns ``SUM''. | |
void | print_details (const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const |
Print the individual coordinates in the sum with their coefficients. | |
double | force_constant (Ref< Molecule > &) |
Returns the weighted sum of the individual force constants. | |
void | update_value (const Ref< Molecule > &) |
Recalculate the value of the coordinate. | |
void | bmat (const Ref< Molecule > &, RefSCVector &bmat, double coef=1.0) |
Fill in a row the the B matrix. | |
int | equivalent (Ref< IntCoor > &) |
Always returns 0. |
The following is a sample ParsedKeyVal input for a SumIntCoor object:
sumintcoor<SumIntCoor>: ( coor: [ <StreSimpleCo>:( atoms = [ 1 2 ] ) <StreSimpleCo>:( atoms = [ 2 3 ] ) ] coef = [ 1.0 1.0 ] )
sc::SumIntCoor::SumIntCoor | ( | const char * | ) |
This constructor takes a string containing a label for this coordinate.
void sc::SumIntCoor::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::IntCoor.
Add a coordinate to the linear combination.
coef is the coefficient for the added coordinate.