Add_FitFragmentPartialChargesAction
        Fix_ChargeSampling_PBC
        Fix_FitPartialCharges
      
      
      
| Line |   | 
|---|
| 1 | /*
 | 
|---|
| 2 |  * ConnectedSubgraph.hpp
 | 
|---|
| 3 |  *
 | 
|---|
| 4 |  *  Created on: Feb 16, 2011
 | 
|---|
| 5 |  *      Author: heber
 | 
|---|
| 6 |  */
 | 
|---|
| 7 | 
 | 
|---|
| 8 | #ifndef DISCONNECTEDSUBGRAPH_HPP_
 | 
|---|
| 9 | #define DISCONNECTEDSUBGRAPH_HPP_
 | 
|---|
| 10 | 
 | 
|---|
| 11 | // include config.h
 | 
|---|
| 12 | #ifdef HAVE_CONFIG_H
 | 
|---|
| 13 | #include <config.h>
 | 
|---|
| 14 | #endif
 | 
|---|
| 15 | 
 | 
|---|
| 16 | #include <list>
 | 
|---|
| 17 | #include <iosfwd>
 | 
|---|
| 18 | 
 | 
|---|
| 19 | class atom;
 | 
|---|
| 20 | class molecule;
 | 
|---|
| 21 | 
 | 
|---|
| 22 | typedef std::list<atom *> AtomList;
 | 
|---|
| 23 | 
 | 
|---|
| 24 | class ConnectedSubgraph : public AtomList
 | 
|---|
| 25 | {
 | 
|---|
| 26 | public:
 | 
|---|
| 27 |   ConnectedSubgraph();
 | 
|---|
| 28 |   ~ConnectedSubgraph();
 | 
|---|
| 29 | 
 | 
|---|
| 30 |   /** Create a new molecule in the World and add all contained atoms.
 | 
|---|
| 31 |    *
 | 
|---|
| 32 |    * @return pointer to filled molecule
 | 
|---|
| 33 |    */
 | 
|---|
| 34 |   molecule * getMolecule() const;
 | 
|---|
| 35 | 
 | 
|---|
| 36 | private:
 | 
|---|
| 37 | };
 | 
|---|
| 38 | 
 | 
|---|
| 39 | std::ostream & operator<<(std::ostream &ost, const  ConnectedSubgraph &graph);
 | 
|---|
| 40 | 
 | 
|---|
| 41 | #endif /* DISCONNECTEDSUBGRAPH_HPP_ */
 | 
|---|
       
      
  Note:
 See   
TracBrowser
 for help on using the repository browser.