state.dox

大型并行量子化学软件；支持密度泛函（DFT）。可以进行各种量子化学计算。支持CHARMM并行计算。非常具有应用价值。

/** \page state The State Library

The state library provides means for objects to save and restore their
state.  Features include:

<ul>
<li>
  Pointers to base types can be saved and restored.
  The exact types of the saved and restored objects will match.
<li>
  If the pointer to an object is saved twice, only one copy of the
  object is saved.  When these two pointers are restored they will
  point to the same object.
<li>
  Virtual base classes are dealt with in a manner consistent with
  the way C++ treats virtual base classes.
<li>
  The library is portable.  Information about object layout for
  particular compiler implementations is not needed.
</ul>

For objects of a class to be savable with this library the class must
inherit SavableState which in turn inherits
DescribedClass.  SavableState must be inherited with the virtual qualifier.
Also, a constructor taking a
StateIn& argument and a
save_data_state(StateOut&) member must be provided.  If
the class has virtual base classes other than SavableState, then a
save_vbase_state(StateOut&) member must also be
provided.

<ul>
 <li> \ref stateex
 <li> \ref stateexin
 <li> \ref stateexvin
 <li> \ref stateexvpoint
 <li> \ref stateexvsmart
 <li> \ref stateexdata
</ul>

\section stateex Simple Example

Here is a simple example of the specification of a client, C,
of SavableState:
<pre>
class C: virtual public SavableState {
  private:
    int i;
  public:
    C(StateIn&);
    void save_data_state(StateOut&);
};
</pre>

Here is the implementation for the above:
<pre>
static ClassDesc C_cd(typeid(C),"C",1,"virtual public SavableState",
                      0, 0, create<C>);
void C::save_data_state(StateOut&so) {
  so.put(i);
}
C::C(StateIn&si): SavableState(si) {
  si.get(i);
}
</pre>

\section stateexin Example with Inheritance

Here is an example of the specification of C,
where C nonvirtually inherits from another
SavableState derivative:
<pre>
class C: public B {
  private:
    int i;
  public:
    C(StateIn&);
    void save_data_state(StateOut&);
};
</pre>

Here is the implementation for the above:
<pre>
static ClassDesc C_cd(typeid(C),"C",1,"public B",
                      0, 0, create<C>);
void C::save_data_state(StateOut&so) {
  B::save_data_state(so);
  so.put(i);
}
C::C(StateIn&si): SavableState(si), B(si)  {
  si.get(i);
}
</pre>

Note that B (or one of its parents) virtually inherits from
SavableState, so the StateIn constructor for SavableState is
called explicitly from the class C constructor.

\section stateexvin Example with Virtual and Nonvirtual Inheritance

Here is an example of the specification of C,
where C nonvirtually inherits from another client of
SavableState as well as virtually inherits from a client
of SavableState:
<pre>
class C: public B,
         virtual public E {
  private:
    int i;
  public:
    C(StateIn&);
    void save_vbase_state(StateOut&);
    void save_data_state(StateOut&);
  };
</pre>

In this case a save_vbase_state member is required since virtual
base classes besides SavableState exist.  This member function
must save the virtual base classes in the same order that virtual
base classes are initialized in constructors.  Virtual base
classes are initialized before all other base classes in a depth
first, left to right transversal of the directed acyclic graph of
parent classes.  In this example, B and E inherit virtually
from SavableState.  Here is the implementation:
<pre>
static ClassDesc C_cd(typeid(C),"C",1,"public B, virtual public E",
                      0, 0, create<C>);
void C::save_vbase_state(StateOut&sio) {
  SavableState::save_data_state(so);
  E::save_data_state(sio);
}
void C::save_data_state(StateOut&so) {
  B::save_parent_state(so);
  so.put(i);
}
C::C(StateIn&si): SavableState(si), B(si), E(si) {
  si.get(i);
}
</pre>

\section stateexpoint Example with Pointers to SavableStates

Here is an example where C has data members which are
pointers to derivatives of SavableState:
<pre>
class C: virtual public SavableState {
  private:
    A* ap; // A is also a SavableState
  public:
    C(StateIn&);
    void save_data_state(StateOut&);
  };
</pre>

Here is the implementation for the above:
<pre>
static ClassDesc C_cd(typeid(C),"C",1,"virtual public SavableState",
                      0, 0, create<C>);
void C::save_data_state(StateOut&so) {
  SavableState::save_state(ap,so);
}
C::C(StateIn&si): SavableState(si) {
  ap = dynamic_cast<A>(SavableState::restore_state(si));
}
</pre>

\section stateexsmart Example with Smart Pointers to SavableStates

Here is an example where C has data members which are
smart pointers to derivatives of SavableState:
<pre>
class C: virtual public SavableState {
  private:
    Ref<A> a; // A is also a SavableState
  public:
    C(StateIn&);
    void save_data_state(StateOut&);
};
</pre>

Here is the implementation for the above:
<pre>
static ClassDesc C_cd(typeid(C),"C",1,"virtual public SavableState",
                      0, 0, create<C>);
void C::save_data_state(StateOut&so) {
  SavableState::save_state(a.pointer(),so);
}
C::C(StateIn&si): SavableState(si) {
  a << SavableState::restore_state(so);
}
</pre>

\section stateexdata Example with Pointers to Data

Here is an example where C has data members which are
pointers to data:
<pre>
class C: virtual public SavableState {
  private:
    int vecsize;
    double *vec;
    int n1;
    int n2;
    double **array;
  public:
    C(StateIn&);
    void save_data_state(StateOut&);
};
</pre>

Here is the implementation for the above:
<pre>
static ClassDesc C_cd(typeid(C),"C",1,"virtual public SavableState",
                      0, 0, create<C>);
void C::save_data_state(StateOut&so) {
  so.put(vecsize);
  so.put_array_double(vec,vecsize);

  so.put(n1);
  so.put(n2);
  for (int i=0; i<n1; i++) {
    so.put_array_double(array[i],n2);
  }
}
C::C(StateIn&si): SavableState(si) {
  si.get(vecsize);
  vec = new double[vecsize];
  si.get_array_double(vec,vecsize);

  si.get(n1);
  si.get(n2);

  array = new double*[n1];
  for (int i=0; i<n1; i++) {
    array[i] = new double[n2];
    si.get_array_double(array[i],n2);
  }
}
</pre>

*/