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| OutSimpleCo (const OutSimpleCo &) |
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| OutSimpleCo (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 out-of-plane angle abcd. More...
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| OutSimpleCo (const Ref< KeyVal > &) |
| The KeyVal constructor. More...
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const char * | ctype () const |
| Always returns the string "OUT".
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double | radians () const |
| Returns the value of the angle abc in radians.
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double | degrees () const |
| Returns the value of the angle abc in degrees.
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double | preferred_value () const |
| Returns the value of the angle abc in degrees.
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| SimpleCo (int, const char *=0) |
| This constructor takes an integer argument which is the number of atoms needed to describe the coordinate. More...
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| SimpleCo (const Ref< KeyVal > &, int natom) |
| The KeyVal constructor requires the number of atoms.
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int | natoms () const |
| Returns the number of atoms in the coordinate.
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int | operator[] (int i) const |
| Returns the index of the i'th atom in the coordinate.
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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. More...
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| SimpleCo (StateIn &) |
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virtual int | operator== (SimpleCo &) |
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int | operator!= (SimpleCo &u) |
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double | force_constant (Ref< Molecule > &) |
| Returns an approximate force constant (a la Almlof).
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void | update_value (const Ref< Molecule > &) |
| Recalculates the value of the coordinate based on the geometry in the Molecule.
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void | bmat (const Ref< Molecule > &, RefSCVector &bmat, double coef=1.0) |
| Fill in a row of the B matrix.
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virtual double | calc_force_con (Molecule &)=0 |
| Calculates an approximate force constant and returns it's value. More...
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virtual double | calc_intco (Molecule &, double *=0, double=1)=0 |
| Calculate the value of the coordinate based on what's in Molecule. More...
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void | print_details (const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const |
| Print the coordinate.
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int | equivalent (Ref< IntCoor > &) |
| Tests to see if two coordinates are equivalent to each other. More...
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| IntCoor (StateIn &) |
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| IntCoor (const IntCoor &) |
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| IntCoor (const char *label=0) |
| This constructor takes a string containing a label for the internal coordinate. More...
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| IntCoor (const Ref< KeyVal > &) |
| The KeyVal constructor. More...
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virtual const char * | label () const |
| Returns the string containing the label for the internal coordinate.
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virtual double | value () const |
| Returns the value of the coordinate in atomic units or radians.
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virtual void | set_value (double) |
| Sets the value of the coordinate in atomic units or radians.
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virtual void | print (std::ostream &o=ExEnv::out0()) const |
| Print information about the coordinate.
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SavableState & | operator= (const SavableState &) |
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void | save_state (StateOut &) |
| Save the state of the object as specified by the StateOut object. More...
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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. More...
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virtual void | save_vbase_state (StateOut &) |
| Save the virtual bases for the object. More...
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| DescribedClass (const DescribedClass &) |
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DescribedClass & | operator= (const DescribedClass &) |
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ClassDesc * | class_desc () const MPQC__NOEXCEPT |
| This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...
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const char * | class_name () const |
| Return the name of the object's exact type.
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int | class_version () const |
| Return the version of the class.
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Ref< DescribedClass > | ref () |
| Return this object wrapped up in a Ref smart pointer. More...
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size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. More...
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int | lock_ptr () const |
| Lock this object.
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int | unlock_ptr () const |
| Unlock this object.
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void | use_locks (bool inVal) |
| start and stop using locks on this object
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refcount_t | nreference () const |
| Return the reference count.
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refcount_t | reference () |
| Increment the reference count and return the new count.
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refcount_t | dereference () |
| Decrement the reference count and return the new count.
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int | managed () const |
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void | unmanage () |
| Turn off the reference counting mechanism for this object. More...
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