PResidueShell.h

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/*
    LoopTK: Protein Loop Kinematic Toolkit
    Copyright (C) 2007 Stanford University

    This program is free software; you can redistribute it and/or modify
    it under the terms of the GNU General Public License as published by
    the Free Software Foundation; either version 2 of the License, or
    (at your option) any later version.

    This program is distributed in the hope that it will be useful,
    but WITHOUT ANY WARRANTY; without even the implied warranty of
    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    GNU General Public License for more details.

    You should have received a copy of the GNU General Public License along
    with this program; if not, write to the Free Software Foundation, Inc.,
    51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*/

#ifndef __P_RESIDUE_SHELL_H
#define __P_RESIDUE_SHELL_H

class PResidueShell {
 public:

  PResidueShell(const string &name,
                const string &headBlockId,
                const string &headBlockName, 
                const string &tailBlockId,
                const string &tailBlockName,
                const string &startAtomID);

  PResidueShell(const string &name, const string &coreBlockId, const string &coreBlockName, const string &startAtomID);

  void addBlock(const string &id, const string &name);

  void addBlockConnection(const string &idDefined, const string &idToDefine);

  string getStartAtomID() const { return m_startAtomID; }

  string getName() const { return m_name; }

  string getHeadId() const { return m_headBlock; }

  string getTailId() const { return m_tailBlock; }

  string getHeadBlockShell() const { return m_blocks.find(m_headBlock)->second; }

  string getTailBlockShell() { return m_blocks[m_tailBlock]; }

  vector<StringPair>* getBlockBonds() { return &m_blockBonds; }

  StringMap* getBlocks() { return &m_blocks; }
  
 private:
  void ConstructorHelper(const string &name, const string &headBlockId, const string &headBlockName,
        const string &tailBlockId, const string &tailBlockName, const string &startAtomID);

  string m_name;
  string m_startAtomID;
  StringMap m_blocks;
  string m_headBlock;
  string m_tailBlock;
  vector<StringPair> m_blockBonds;
};

#endif  // __P_RESIDUE_SHELL_H

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