sc::SumIntCoor(3)

bestie, welcome to the sc::SumIntCoor(3) page 💖 this one is all about building linear combos of internal coordinates, and yes it eats.

💖 NAME 💖

sc::SumIntCoor — SumIntCoor is used to construct linear combinations of internal coordinates ✨

🌸 SYNOPSIS 🌸

#include <coor.h>

Inherits sc::IntCoor.

💅 Public Member Functions 💅

• SumIntCoor (StateIn &) — constructor from a StateIn; the original doesn't add extra tea here 🫶
• 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 &) — saves 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 💾
• int n () — returns the number of coordinates in this linear combination 🔢
• void add (Ref< IntCoor > &, double coef) — add a coordinate to the linear combination; coef is the coefficient for the added coordinate ➕
• 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 of the B matrix 🧱
• int equivalent (Ref< IntCoor > &) — always returns 0 🫠

🧬 Additional Inherited Members 🧬

there are extra inherited members hanging out here — the page just doesn't spill them in this section 💅

✨ 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)

okay so this one adds a coordinate to the linear combination — coef is the coefficient for the added coordinate 💫

void sc::SumIntCoor::save_data_state (StateOut &) [virtual]

saves 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.

👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code.

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okay bye bestie 💅 this page is from the MPQC source, Version 2.3.1, dated Sun Oct 4 2020 🫶✨