sc::SetIntCoor(3) MPQC sc::SetIntCoor(3) NAME sc::SetIntCoor - The SetIntCoor class describes a set of internal coordi- nates. SYNOPSIS #include <coor.h> Inherits sc::SavableState. Public Member Functions SetIntCoor (StateIn &) SetIntCoor (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. void add (const Ref< IntCoor > &) Adds an internal coordinate to the set. void add (const Ref< SetIntCoor > &) Adds all the elements of another set to this one. void pop () Removes the last coordinate from this set. void clear () Removes all coordinates from the set. int n () const Returns the number of coordinates in the set. Ref< IntCoor > coor (int i) const Returns a reference to the i'th coordinate in the set. virtual void fd_bmat (const Ref< Molecule > &, RefSCMatrix &) Compute the B matrix by finite displacements. virtual void bmat (const Ref< Molecule > &, RefSCMatrix &) Compute the B matrix the old-fashioned way. virtual void guess_hessian (Ref< Molecule > &, RefSymmSCMatrix &) Create an approximate Hessian for this set of coordinates. virtual void print_details (const Ref< Molecule > &, std::ostream &=Ex- Env::out0()) const Print the coordinates in the set. virtual void update_values (const Ref< Molecule > &) Recalculate the values of the internal coordinates in the set. virtual void values_to_vector (const RefSCVector &) Copy the values of the internal coordinates to a vector. 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 *object- name, 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 &) Detailed Description The SetIntCoor class describes a set of internal coordinates. It can automatically generate these coordinates using a integral coordinate generator object (see the IntCoorGen class) or the internal coordinates can be explicity given. The following is a sample ParsedKeyVal input for a SetIntCoor object. setintcoor<SetIntCoor>: [ <SumIntCoor>: ( coor: [ <StreSimpleCo>:( atoms = [ 1 2 ] ) <StreSimpleCo>:( atoms = [ 2 3 ] ) ] coef = [ 1.0 1.0 ] ) <BendSimpleCo>:( atoms = [ 1 2 3 ] ) ] Constructor & Destructor Documentation sc::SetIntCoor::SetIntCoor (const Ref< KeyVal > &) The KeyVal constructor. generator A IntCoorGen object that will be used to generate the internal coordi- nates. i A sequence of integer keywords, all $i$ for $0 i < n$, can be assigned to IntCoor objects. Member Function Documentation virtual void sc::SetIntCoor::guess_hessian (Ref< Molecule > &, RefSymmSCMa- trix &) [virtual] Create an approximate Hessian for this set of coordinates. This Hessian is a symmetric matrix whose i'th diagonal is the force constant for the i'th coordinate in the set. void sc::SetIntCoor::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::SavableState. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Thu Sep 3 2026 sc::SetIntCoor(3)
NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author
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