src/tools/csg_stat_imc.cc
void Imc::Initialize()
{
    // do some output
    if(_do_imc)
	    cout << "begin to calculate inverse monte carlo parameters\n";
    else
	    cout << "begin to calculate distribution functions\n";
    cout << "# of bonded interactions: " << _bonded.size() << endl;
    cout << "# of non-bonded interactions: " << _nonbonded.size() << endl;

    if ( _bonded.size()+_nonbonded.size() == 0 )
            throw std::runtime_error("No interactions defined in options xml-file - nothing to be done");

    
   // initialize non-bonded structures
   for (list<Property*>::iterator iter = _nonbonded.begin();
            iter != _nonbonded.end(); ++iter) {
        interaction_t *i = AddInteraction(*iter);
        i->_is_bonded = false;
    }

    // initialize non-bonded structures
   for (list<Property*>::iterator iter = _bonded.begin();
        iter != _bonded.end(); ++iter) {
            interaction_t *i = AddInteraction(*iter);
            i->_is_bonded = true;
   }
   
   // initialize the group structures
    if(_do_imc)
        InitializeGroups();
}
// begin the coarse graining process
// here the data structures are prepared to handle all the data
begin the coarse graining process
here the data structures are prepared to handle all the data
begin the coarse graining process here the data structures are prepared to handle all the data
void Imc::Initialize()
{
    if(_do_imc)
	    cout << "begin to calculate inverse monte carlo parameters\n";
    else
	    cout << "begin to calculate distribution functions\n";
    cout << "# of bonded interactions: " << _bonded.size() << endl;
    cout << "# of non-bonded interactions: " << _nonbonded.size() << endl;
    if ( _bonded.size()+_nonbonded.size() == 0 )
            throw std::runtime_error("No interactions defined in options xml-file - nothing to be done");
   for (list<Property*>::iterator iter = _nonbonded.begin();
            iter != _nonbonded.end(); ++iter) {
        interaction_t *i = AddInteraction(*iter);
        i->_is_bonded = false;
    }
   for (list<Property*>::iterator iter = _bonded.begin();
        iter != _bonded.end(); ++iter) {
            interaction_t *i = AddInteraction(*iter);
            i->_is_bonded = true;
   }
    if(_do_imc)
        InitializeGroups();
}
void Imc :: Initialize ( ) { if ( _do_imc ) cout << " \n " ; else cout << " \n " ; cout << " " << _bonded . size ( ) << endl ; cout << " " << _nonbonded . size ( ) << endl ; if ( _bonded . size ( ) + _nonbonded . size ( ) == 0 ) throw std :: runtime_error ( " " ) ; for ( list < Property * > :: iterator iter = _nonbonded . begin ( ) ; iter != _nonbonded . end ( ) ; ++ iter ) { interaction_t * i = AddInteraction ( * iter ) ; i -> _is_bonded = false ; } for ( list < Property * > :: iterator iter = _bonded . begin ( ) ; iter != _bonded . end ( ) ; ++ iter ) { interaction_t * i = AddInteraction ( * iter ) ; i -> _is_bonded = true ; } if ( _do_imc ) InitializeGroups ( ) ; }
begin the coarse graining process
here the data structures are prepared to handle all the data
begin the coarse graining process here the data structures are prepared to handle all the data
// do some output // initialize non-bonded structures // initialize non-bonded structures // initialize the group structures