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.

Additional Inherited Members¶

sc::SumIntCoor::SumIntCoor (const Ref< KeyVal > &)¶

The KeyVal constructor.

coor

A vector of IntCoor objects that define the summed coordinates.

coef

A vector of floating point numbers that gives the coefficients of the summed coordinates.

void sc::SumIntCoor::add (Ref< IntCoor > &, double coef)¶

Add a coordinate to the linear combination. coef is the coefficient for the added 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.