sc::SimpleCo(3) MPQC sc::SimpleCo(3) NAME sc::SimpleCo - The SimpleCo abstract class describes a simple internal co- ordinate of a molecule. SYNOPSIS #include <simple.h> Inherits sc::IntCoor. Inherited by sc::BendSimpleCo, sc::LinIPSimpleCo, sc::LinOPSimpleCo, sc::OutSimpleCo, sc::ScaledTorsSimpleCo, sc::StreSimpleCo, and sc::TorsSim- pleCo. Public Member Functions SimpleCo (int, const char *=0) This constructor takes an integer argument which is the number of atoms needed to describe the coordinate. SimpleCo (const Ref< KeyVal > &, int natom) The KeyVal constructor requires the number of atoms. int natoms () const Returns the number of atoms in the coordinate. int operator[] (int i) const Returns the index of the i'th atom in the coordinate. 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. SimpleCo (StateIn &) virtual int operator== (SimpleCo &) int operator!= (SimpleCo &u) double force_constant (Ref< Molecule > &) Returns an approximate force constant (a la Almlof). void update_value (const Ref< Molecule > &) Recalculates the value of the coordinate based on the geometry in the Molecule. void bmat (const Ref< Molecule > &, RefSCVector &bmat, double coef=1.0) Fill in a row of the B matrix. virtual double calc_force_con (Molecule &)=0 Calculates an approximate force constant and returns it's value. virtual double calc_intco (Molecule &, double *=0, double=1)=0 Calculate the value of the coordinate based on what's in Molecule. void print_details (const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const Print the coordinate. int equivalent (Ref< IntCoor > &) Tests to see if two coordinates are equivalent to each other. 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 co- ordinate. 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 &=Ex- Env::out0()) const virtual double force_constant (Ref< Molecule > &)=0 Returns the value of the force constant associated with this coordi- nate. 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. Protected Attributes int natoms_ int * atoms Protected Attributes inherited from sc::IntCoor char * label_ double value_ 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 &) Static Protected Attributes inherited from sc::IntCoor static double bohr_conv static double radian_conv Detailed Description The SimpleCo abstract class describes a simple internal coordinate of a molecule. The number atoms involved can be 2, 3 or 4 and is determined by the spe- cialization of SimpleCo. There are three ways to specify the atoms involved in the internal coordi- nate. The first way is a shorthand notation, just a vector of a label fol- lowed by the atom numbers (starting at 1) is given. For example, a stretch between two atoms, 1 and 2, is given, in the ParsedKeyVal format, as stretch<StreSimpleCo>: [ R12 1 2 ] The other two ways to specify the atoms are more general. With them, it is possible to give parameters for the IntCoor base class (and thus give the value of the coordinate). In the first of these input formats, a vector as- sociated with the keyword atoms gives the atom numbers. The following spec- ification for stretch is equivalent to that above: stretch<StreSimpleCo>:( label = R12 atoms = [ 1 2 ] ) In the second, a vector, atom_labels, is given along with a Molecule ob- ject. The atom labels are looked up in the Molecule object to find the atom numbers. The following specification for stretch is equivalent to those above: molecule<Molecule>: ( { atom_labels atoms geometry } = { H1 H [ 1.0 0.0 0.0 ] H2 H [-1.0 0.0 0.0 ] } ) stretch<StreSimpleCo>:( label = R12 atom_labels = [ H1 H2 ] molecule = $:molecule ) Constructor & Destructor Documentation sc::SimpleCo::SimpleCo (int, const char * = 0) This constructor takes an integer argument which is the number of atoms needed to describe the coordinate. A second optional char* argument is a label for the coordinate. This argument is passed on to the IntCoor con- structor. Member Function Documentation void sc::SimpleCo::bmat (const Ref< Molecule > &, RefSCVector & bmat, double coef = 1.0) [virtual] Fill in a row of the B matrix. Implements sc::IntCoor. virtual double sc::SimpleCo::calc_intco (Molecule &, double * = 0, double = 1) [pure virtual] Calculate the value of the coordinate based on what's in Molecule. If given a double*, fill in that part of the B matrix. If the bmatrix is to be cal- culated, the third argument gives the coefficient. int sc::SimpleCo::equivalent (Ref< IntCoor > &) [virtual] Tests to see if two coordinates are equivalent to each other. This is false if the atoms don't match. Implements sc::IntCoor. double sc::SimpleCo::force_constant (Ref< Molecule > &) [virtual] Returns an approximate force constant (a la Almlof). Implements sc::IntCoor. void sc::SimpleCo::print_details (const Ref< Molecule > &, std::ostream & = ExEnv::out0()) const [virtual] Print the coordinate. Reimplemented from sc::IntCoor. void sc::SimpleCo::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::SimpleCo::update_value (const Ref< Molecule > &) [virtual] Recalculates the value of the coordinate based on the geometry in the Mole- cule. Implements sc::IntCoor. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Thu Sep 3 2026 sc::SimpleCo(3)
NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author
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