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sc::SumIntCoor(3) MPQC sc::SumIntCoor(3) 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 &) 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. Public Member Functions inherited from sc::IntCoor IntCoor (StateIn &) IntCoor (const IntCoor &) IntCoor (const char *label=0) This constructor takes a string containing a label for the internal coordinate. IntCoor (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. 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. Public Member Functions inherited from sc::SavableState SavableState & operator= (const SavableState &) void save_state (StateOut &) Save the state of the object as specified by the StateOut object. void save_object_state (StateOut &) This can be used for saving state when the exact type of the object is known for both the save and the restore. virtual void save_vbase_state (StateOut &) Save the virtual bases for the object. virtual 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. Public Member Functions inherited from sc::DescribedClass DescribedClass (const DescribedClass &) DescribedClass & operator= (const DescribedClass &) ClassDesc * class_desc () const throw () This returns the unique pointer to the ClassDesc corresponding to the given type_info object. const char * class_name () const Return the name of the object's exact type. int class_version () const Return the version of the class. virtual void print (std::ostream &=ExEnv::out0()) const Print the object. Public Member Functions inherited from sc::RefCount int lock_ptr () const Lock this object. int unlock_ptr () const Unlock this object. void use_locks (bool inVal) start and stop using locks on this object refcount_t nreference () const Return the reference count. refcount_t reference () Increment the reference count and return the new count. refcount_t dereference () Decrement the reference count and return the new count. int managed () const void unmanage () Turn off the reference counting mechanism for this object. int managed () const Return 1 if the object is managed. Otherwise return 0. Public Member Functions inherited from sc::Identity Identifier identifier () Return the Identifier for this argument. Additional Inherited Members Static Public Member Functions inherited from sc::SavableState static void save_state (SavableState *s, StateOut &) static SavableState * restore_state (StateIn &si) Restores objects saved with save_state. static SavableState * key_restore_state (StateIn &si, const char *keyword) Like restore_state, but keyword is used to override values while restoring. static SavableState * dir_restore_state (StateIn &si, const char *objectname, const char *keyword=0) Protected Member Functions inherited from sc::SavableState SavableState (const SavableState &) SavableState (StateIn &) Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. Protected Member Functions inherited from sc::RefCount RefCount (const RefCount &) RefCount & operator= (const RefCount &) Protected Attributes inherited from sc::IntCoor char * label_ double value_ Static Protected Attributes inherited from sc::IntCoor static double bohr_conv static double radian_conv 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::bmat (const Ref< Molecule > &, RefSCVector & bmat, double coef = 1.0) [virtual] Fill in a row the the B matrix. Implements sc::IntCoor. const char * sc::SumIntCoor::ctype () const [virtual] Always returns ``SUM''. Implements sc::IntCoor. int sc::SumIntCoor::equivalent (Ref< IntCoor > &) [virtual] Always returns 0. Implements sc::IntCoor. double sc::SumIntCoor::force_constant (Ref< Molecule > &) [virtual] Returns the weighted sum of the individual force constants. Implements sc::IntCoor. double sc::SumIntCoor::preferred_value () const [virtual] Returns the value of the coordinate in a.u. and radians. Reimplemented from sc::IntCoor. void sc::SumIntCoor::print_details (const Ref< Molecule > &, std::ostream & = ExEnv::out0()) const [virtual] Print the individual coordinates in the sum with their coefficients. Reimplemented from sc::IntCoor. 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. void sc::SumIntCoor::update_value (const Ref< Molecule > &) [virtual] Recalculate the value of the coordinate. Implements sc::IntCoor. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::SumIntCoor(3)
NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author
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