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sc::SumIntCoor Class Reference SumIntCoor is used to construct linear combinations of internal coordinates. More... #include <coor.h> Inheritance diagram for sc::SumIntCoor: [legend]Collaboration diagram for sc::SumIntCoor: [legend]List of all members. Public Methods   SumIntCoor (StateIn &)   SumIntCoor (const char *)   This constructor takes a string containing a label for this coordinate.   SumIntCoor (const Ref< KeyVal > &)   The KeyVal constructor. More...   ~SumIntCoor () 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... int  n ()   Returns the number of coordinates in this linear combination. void  add (Ref< IntCoor > &, double coef)   Add a coordinate to the linear combination. More... 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. Detailed Description SumIntCoor is used to construct linear combinations of internal coordinates. 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 ] ) Constructor & Destructor Documentation 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. Member Function Documentation 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. The documentation for this class was generated from the following file: coor.h