sc::ScaledTorsSimpleCo(3) MPQC sc::ScaledTorsSimpleCo(3) NAME sc::ScaledTorsSimpleCo - The ScaledTorsSimpleCo class describes an scaled torsion internal coordinate of a molecule. SYNOPSIS #include <simple.h> Inherits sc::SimpleCo. Public Member Functions ScaledTorsSimpleCo (const ScaledTorsSimpleCo &) ScaledTorsSimpleCo (const char *refr, int, int, int, int) This constructor takes a string containing a label, and four integers a, b, c, and d which give the indices of the atoms involved in the tor- sion angle abcd. ScaledTorsSimpleCo (const Ref< KeyVal > &) The KeyVal constructor. const char * ctype () const Always returns the string 'TORS'. double radians () const Returns the value of the angle abc in radians. double degrees () const Returns the value of the angle abc in degrees. double preferred_value () const Returns the value of the angle abc in degrees. Public Member Functions inherited from sc::SimpleCo 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. 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 &) Protected Attributes inherited from sc::SimpleCo int natoms_ int * atoms 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 The ScaledTorsSimpleCo class describes an scaled torsion internal coordi- nate of a molecule. The scaled torsion is more stable that ordinary torsions (see the TorsSim- pleCo class) in describing situations where one of the torsions plane's is giveg by three near linear atoms. r i r r { resinnating t{e four {atoms asr$a$, $b$, $c$, and $r$ and therr cartesiau {ori{ionsras $r$, $$andu$the val{e of the coordinate,{$au_s$, i{ given by } u { a { { }r n n u _ }bu r ac{r - r - }] = _{{- - }} = ac{- - }] }bc}= ac{}b} imes { { }br imes }] }ac{imes {n _ r { imes_}] s = t_ c { _ a _ -1 & ox{if $(}bc}imes{ { { { 1 & ox{otherrise} b_ b u } ight.r{a]} au_s }{ = sc t{t(1-(}b} t(1-( { n } d _ rccos ( - }bc} } { l _ ) Constructor & Destructor Documentation sc::ScaledTorsSimpleCo::ScaledTorsSimpleCo (const char * refr, int, int, int, int) This constructor takes a string containing a label, and four integers a, b, c, and d which give the indices of the atoms involved in the torsion angle abcd. Atom numbering begins at atom 1, not atom 0. sc::ScaledTorsSimpleCo::ScaledTorsSimpleCo (const Ref< KeyVal > &) The KeyVal constructor. This calls the SimpleCo keyval constructor with an integer argument of 4. Member Function Documentation const char * sc::ScaledTorsSimpleCo::ctype () const [virtual] Always returns the string 'TORS'. Implements sc::IntCoor. double sc::ScaledTorsSimpleCo::preferred_value () const [virtual] Returns the value of the angle abc in degrees. Reimplemented from sc::IntCoor. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Thu Sep 3 2026 sc::ScaledTorsSimpleCo(3)
NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author
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