alias.h

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00001 /**********************************************************************
00002 alias.h - OBGenericData class to hold alias information on atoms
00003 Copyright (C) Copyright (C) 2007 by Chris Morley
00004  
00005 This program is free software; you can redistribute it and/or modify
00006 it under the terms of the GNU General Public License as published by
00007 the Free Software Foundation version 2 of the License.
00008  
00009 This program is distributed in the hope that it will be useful,
00010 but WITHOUT ANY WARRANTY; without even the implied warranty of
00011 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00012 GNU General Public License for more details.
00013 ***********************************************************************/
00014 
00015 #ifndef OB_ALIAS_H
00016 #define OB_ALIAS_H
00017 
00018 
00019 #include <vector>
00020 #include <openbabel/mol.h>
00021 
00022 namespace OpenBabel
00023 {
00024 // This macro is used in DLL builds. If it has not
00025 // been set in babelconfig.h, define it as nothing.
00026 #ifndef OBAPI
00027   #define OBAPI
00028 #endif
00029 
00030 const unsigned int AliasDataType = 0x7883;
00031 
00048 class OBAPI AliasData : public OBGenericData
00049 {
00050 protected:
00051   std::string _alias;
00052   std::vector<unsigned int> _expandedatoms;
00053 public:
00054 
00055   AliasData(): OBGenericData("Alias", AliasDataType){ }
00056 
00057   virtual OBGenericData* Clone(OBBase* /*parent*/) const{return new AliasData(*this);}
00058   
00060   void SetAlias(const std::string& alias) {_alias = alias;}
00061   void SetAlias(const char* alias) {_alias = alias;}
00062 
00064   std::string GetAlias()const { return _alias; }
00065 
00067   void SetExpandedAtoms(std::vector<unsigned int>& atoms){ _expandedatoms = atoms; }
00068 
00070   std::vector<unsigned int> GetExpandedAtoms()const { return _expandedatoms; }
00071 
00072   bool IsExpanded()const { return !_expandedatoms.empty(); }
00073 
00074   
00075   bool Expand(OBMol& mol, const unsigned int atomindex);
00076 
00077 };
00078 } //namespace
00079 
00080 #endif // OB_ALIAS_H
00081
alias.h

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