AApartition.h

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00001 // This is a -*- C++ -*-  file
00002 //------------------------------------------------------------------------------------//
00003 //                                                                                    //
00004 //   Copyright (c) 2001                                                               //
00005 //      INRIA                                                                         //
00006 //      54600 VILLERS LES NANCY                                                       //
00007 //      France                                                                        //
00008 //                                                                                    //
00009 //------------------------------------------------------------------------------------//
00010 //                                                                                    //
00011 //                 * NOTICE OF PROPRIETARY INFORMATION *                              //
00012 //                                                                                    //
00013 // The information contained in this file is considered proprietary and the exclusive //
00014 // property of  INRIA. This information may not be disclosed, duplicated              //
00015 // or used, in whole or in part, for  any purpose  whatsoever without express written //
00016 // authorization from INRIA                                                           //
00017 //                                                                                    //
00018 
00019 
00020 #ifndef _OC_AA_PARTITION_H_
00021 #define _OC_AA_PARTITION_H_
00022 //
00023 #include <algorithm>
00024 //
00025 #include "PartitionBaseT.h"
00026 #include "pdbstruct.h"
00027 
00028 class  AAPartition : public  PartitionBase< PDBstructure >{
00029 public:
00030   AAPartition() ;
00031   AAPartition(const int size, const double R1, const double R2) ;
00032   ~AAPartition() ;
00033   //
00034   bool partitionate(const bool use_frag) ;
00035   bool valid() ;
00036   bool attachAtoms(PDBstructure * pdb) 
00037   { bool  retVal =PartitionBase< PDBstructure >::attachAtoms(pdb) ;
00038   _AAtoSD.resize(pdb->numberOfAtoms()) ; return retVal; }
00039   void  statistiques() ;
00040   //
00041 private :
00042   bool setAtomsInKernel() ;
00043   void buildLocalNumerotation() ;
00044   void sortInFirstDimension(int* ordre) ;
00045   bool computeAAEquilibrateCharge( const double &R_overlap, const double &R_cut);
00046   void setNeigboors();
00047   void update_structure()  ;
00048  //
00049 protected:
00050   std::vector<int>           _AAtoSD ;
00051 };                      
00052 #endif

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