PBlockShell.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_BLOCK_SHELL_H
#define __P_BLOCK_SHELL_H

class PBondShell;

class PBlockShell {
 public:

  PBlockShell(const string &name, const string &type);

  void addAtom(const string &id, const string &name, Vector3 relativePosition);

  void addBond(const string &id1, const string &id2, bool isDOF);

  void addBond(const PBondShell &pbs);
  
  string getName() const { return m_name; }

  string getType() const { return m_type; }

  vector<PBondShell>* getBonds() { return &m_bondSpecs; }

  StringMap* getAtoms() {return &m_atoms; }

  PAtomPositionsSpec *getDefaultPositions() {return &m_defaultRelPositions; }

 private:
  string m_name;        /* Block name, e.g. "TRP". */
  string m_type;        /* Block type, e.g. "sidechain". */
  StringMap m_atoms;
  vector<PBondShell> m_bondSpecs;
  PAtomPositionsSpec m_defaultRelPositions;
};

#endif  // __P_BLOCK_SHELL_H

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